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diff --git a/test/examples/Be_opt/1-VOL/BM_eos.out b/test/examples/Be_opt/1-VOL/BM_eos.out
deleted file mode 100644
index 8bd0e0c756e8b18c26a1074e8245bc3bf1c21375..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/BM_eos.out
+++ /dev/null
@@ -1,17 +0,0 @@
- === Birch-Murnaghan eos =========================
- Fit accuracy:
- Log(Final residue in [Ha]): -6.04
-
- Final parameters:
- E_min = -29.36096 [Ha]
- V_min = 106.5871 [Bohr^3]
- B_0 = 121.949 [GPa]
- B' = 3.553
- =================================================
-
- Volume E_dft-E_eos Pressure [GPa]
-94.2633 +0.00000009 +18.615
-98.7043 -0.00000040 +10.735
-103.2857 +0.00000065 +4.057
-108.0004 -0.00000046 -1.569
-112.8597 +0.00000012 -6.298
diff --git a/test/examples/Be_opt/1-VOL/BM_eos.png b/test/examples/Be_opt/1-VOL/BM_eos.png
deleted file mode 100644
index 1224af9e963e8bbad655898aca7623db6b2274b6..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/BM_eos.png and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/INFO_VOL b/test/examples/Be_opt/1-VOL/INFO_VOL
deleted file mode 100644
index ca7e4ac0e8dcbb25be3fa21e9cb4573f98ab306f..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/INFO_VOL
+++ /dev/null
@@ -1,4 +0,0 @@
-Space-group number = 194
-Structure type = Hexagonal I
-Maximum physical strain = 0.03
-Number of distorted structures = 5
diff --git a/test/examples/Be_opt/1-VOL/energy-vs-volume b/test/examples/Be_opt/1-VOL/energy-vs-volume
deleted file mode 100644
index 9aa8ea5ba382cf6d0a5fa29a16a2536e8642ecf3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/energy-vs-volume
+++ /dev/null
@@ -1,5 +0,0 @@
-94.2632606664 -29.35740726
-98.7042714081 -29.3596036
-103.285720726 -29.36073709
-108.000404565 -29.3609224
-112.859709927 -29.36025869
diff --git a/test/examples/Be_opt/1-VOL/vol-Parameters b/test/examples/Be_opt/1-VOL/vol-Parameters
deleted file mode 100644
index 4809a2311c076c499b284523280f8987df27b664..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-Parameters
+++ /dev/null
@@ -1,31 +0,0 @@
-VOL, Deformation Matrix =
-[ 1+eps 0 0 ]
-[ 0 1+eps 0 ]
-[ 0 0 1+eps ]
-
-vol_01, Physical strain = -0.03
-V1 --=> 0.9700000000000000 0.0000000000000000 0.0000000000000000
-V2 --=> -0.4850000000000000 0.8400446380000000 0.0000000000000000
-V3 --=> 0.0000000000000000 0.0000000000000000 1.4550000000000001
-
-vol_02, Physical strain = -0.015
-V1 --=> 0.9850000000000000 0.0000000000000000 0.0000000000000000
-V2 --=> -0.4925000000000000 0.8530350189999999 0.0000000000000000
-V3 --=> 0.0000000000000000 0.0000000000000000 1.4775000000000000
-
-vol_03, Physical strain = 1e-05
-V1 --=> 1.0000100000000001 0.0000000000000000 0.0000000000000000
-V2 --=> -0.5000050000000000 0.8660340602540000 0.0000000000000000
-V3 --=> 0.0000000000000000 0.0000000000000000 1.5000150000000001
-
-vol_04, Physical strain = 0.015
-V1 --=> 1.0149999999999999 0.0000000000000000 0.0000000000000000
-V2 --=> -0.5075000000000000 0.8790157809999999 0.0000000000000000
-V3 --=> 0.0000000000000000 0.0000000000000000 1.5225000000000000
-
-vol_05, Physical strain = 0.03
-V1 --=> 1.0300000000000000 0.0000000000000000 0.0000000000000000
-V2 --=> -0.5150000000000000 0.8920061619999999 0.0000000000000000
-V3 --=> 0.0000000000000000 0.0000000000000000 1.5449999999999999
-
- Distorted parameters: END
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/input.xml b/test/examples/Be_opt/1-VOL/vol-xml/input.xml
deleted file mode 100644
index 75bc89d3e3f5f329d25ed50d84fd6f0c4615d07b..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/input.xml
+++ /dev/null
@@ -1,27 +0,0 @@
-
-
- Be: Lattice optimization
-
-
-
-
- 1.00000000 0.00000000 0.00000000
- -0.50000000 0.86602540 0.00000000
- 0.00000000 0.00000000 1.50000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/vol_01.xml b/test/examples/Be_opt/1-VOL/vol-xml/vol_01.xml
deleted file mode 100644
index c2ad3abadbebff138fbe23fcd3a2fca1b42f35fb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/vol_01.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9700000000000000 0.0000000000000000 0.0000000000000000
- -0.4850000000000000 0.8400446380000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4550000000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/vol_02.xml b/test/examples/Be_opt/1-VOL/vol-xml/vol_02.xml
deleted file mode 100644
index 6004f366e9c66d580554e31f3b4675c43a45a23e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/vol_02.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9850000000000000 0.0000000000000000 0.0000000000000000
- -0.4925000000000000 0.8530350189999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4775000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/vol_03.xml b/test/examples/Be_opt/1-VOL/vol-xml/vol_03.xml
deleted file mode 100644
index 8188c98c8c3ad5bba98bc523e8c4180fefa86586..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/vol_03.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0000100000000001 0.0000000000000000 0.0000000000000000
- -0.5000050000000000 0.8660340602540000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5000150000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/vol_04.xml b/test/examples/Be_opt/1-VOL/vol-xml/vol_04.xml
deleted file mode 100644
index 712307b6a3d680c441c3a36896151157e214ab06..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/vol_04.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0149999999999999 0.0000000000000000 0.0000000000000000
- -0.5075000000000000 0.8790157809999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5225000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol-xml/vol_05.xml b/test/examples/Be_opt/1-VOL/vol-xml/vol_05.xml
deleted file mode 100644
index c71389c8c63f660ac0c4530aac66a54c8305db40..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol-xml/vol_05.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0300000000000000 0.0000000000000000 0.0000000000000000
- -0.5150000000000000 0.8920061619999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5449999999999999
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_01/BONDLENGTH.OUT
deleted file mode 100644
index 0d0ac565d4eab77c7dffa6529b82ad0be33b7e01..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 3.947787764
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 3.947787764
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_01/Be.xml b/test/examples/Be_opt/1-VOL/vol_01/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_01/Be_scf.xml
deleted file mode 100644
index 95e98389edb88cdd7f7bcd1326c4f03dbb5c1700..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_01/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_01/EFERMI.OUT
deleted file mode 100644
index fd280cbbca801b3c0c9f8a6192305e4d04ab7ac7..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2621377707
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_01/EIGVAL.OUT
deleted file mode 100644
index 6283f4246da7ab55f8908657e87c96e16f6cf59d..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1446291333 2.000000000
- 2 0.1355127209 2.000000000
- 3 0.3866612846 0.000000000
- 4 0.9115750494 0.000000000
- 5 0.9115768191 0.000000000
- 6 1.041067375 0.000000000
- 7 1.041069171 0.000000000
- 8 1.212375020 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1151453997 2.000000000
- 2 0.1758946647 2.000000000
- 3 0.3856692592 0.000000000
- 4 0.7279066334 0.000000000
- 5 0.7930697129 0.000000000
- 6 1.051980276 0.000000000
- 7 1.082019004 0.000000000
- 8 1.084773034 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.2657821853E-01 2.000000000
- 2 0.2952425038 0.000000000
- 3 0.3163081975 0.000000000
- 4 0.5713449938 0.000000000
- 5 0.6832212582 0.000000000
- 6 0.7848050392 0.000000000
- 7 0.8575025634 0.000000000
- 8 1.028399544 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8810879827E-01 2.000000000
- 2 0.1702013234 2.000000000
- 3 0.4464290144 0.000000000
- 4 0.5616146091 0.000000000
- 5 0.6006560377 0.000000000
- 6 0.6449932319 0.000000000
- 7 0.7169923205 0.000000000
- 8 0.9981596802 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5567881175E-01 2.000000000
- 2 0.2559492216 2.000000000
- 3 0.3741815188 0.000000000
- 4 0.5482145196 0.000000000
- 5 0.6693276439 0.000000000
- 6 0.9100309876 0.000000000
- 7 0.9869513990 0.000000000
- 8 1.011175150 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6226950254E-01 2.000000000
- 2 0.2564955134 2.000000000
- 3 0.4094733304 0.000000000
- 4 0.4394565719 0.000000000
- 5 0.6056705230 0.000000000
- 6 0.6643419161 0.000000000
- 7 0.8727743159 0.000000000
- 8 0.9602784328 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1825605762 2.000000000
- 2 0.2488933967 2.000000000
- 3 0.2488940000 2.000000000
- 4 0.5662511395 0.000000000
- 5 0.5662512445 0.000000000
- 6 0.5929477936 0.000000000
- 7 0.7861285653 0.000000000
- 8 0.9016227079 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1226061237 2.000000000
- 2 0.4935822086E-01 2.000000000
- 3 0.5275769508 0.000000000
- 4 0.9341461714 0.000000000
- 5 0.9341481406 0.000000000
- 6 1.034465732 0.000000000
- 7 1.034468003 0.000000000
- 8 1.068622845 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.9301039930E-01 2.000000000
- 2 0.8199546734E-01 2.000000000
- 3 0.5299957840 0.000000000
- 4 0.7513530972 0.000000000
- 5 0.8206185142 0.000000000
- 6 0.9475489755 0.000000000
- 7 1.014546307 0.000000000
- 8 1.034339536 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4863743654E-02 2.000000000
- 2 0.1677505745 2.000000000
- 3 0.4257914200 0.000000000
- 4 0.6033070225 0.000000000
- 5 0.7121494082 0.000000000
- 6 0.7178907942 0.000000000
- 7 0.9291326441 0.000000000
- 8 0.9959446485 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1061585015 2.000000000
- 2 0.1679631041 2.000000000
- 3 0.3990137253 0.000000000
- 4 0.4271409647 0.000000000
- 5 0.6742949784 0.000000000
- 6 0.7835322058 0.000000000
- 7 0.8293982657 0.000000000
- 8 0.8950702342 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.3359403557E-01 2.000000000
- 2 0.1438285651 2.000000000
- 3 0.5210379746 0.000000000
- 4 0.5702987950 0.000000000
- 5 0.6736054292 0.000000000
- 6 0.8229745952 0.000000000
- 7 0.8837107783 0.000000000
- 8 1.039674266 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8276718405E-01 2.000000000
- 2 0.2191703135 2.000000000
- 3 0.3686816858 0.000000000
- 4 0.4878348288 0.000000000
- 5 0.5561755950 0.000000000
- 6 0.7074024202 0.000000000
- 7 0.8699386550 0.000000000
- 8 0.9602326544 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2132323269 2.000000000
- 2 0.2444680739 2.000000000
- 3 0.2444684910 2.000000000
- 4 0.4525495310 0.000000000
- 5 0.5620957637 0.000000000
- 6 0.5620958582 0.000000000
- 7 0.9476135568 0.000000000
- 8 0.9476145563 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5650285986E-01 2.000000000
- 2 -0.5650285420E-01 2.000000000
- 3 0.7900162051 0.000000000
- 4 0.7900162077 0.000000000
- 5 0.9910091569 0.000000000
- 6 0.9910092592 0.000000000
- 7 0.9910112736 0.000000000
- 8 0.9910114023 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.2634722316E-01 2.000000000
- 2 -0.2634721166E-01 2.000000000
- 3 0.7529739684 0.000000000
- 4 0.7529740783 0.000000000
- 5 0.8766151040 0.000000000
- 6 0.8766151457 0.000000000
- 7 0.9009907823 0.000000000
- 8 0.9009910024 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6036549205E-01 2.000000000
- 2 0.6036553227E-01 2.000000000
- 3 0.5164833257 0.000000000
- 4 0.5164833571 0.000000000
- 5 0.7973811777 0.000000000
- 6 0.7973814446 0.000000000
- 7 0.8979451081 0.000000000
- 8 0.8979451508 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1461121965 2.000000000
- 2 0.1461123010 2.000000000
- 3 0.3649076521 0.000000000
- 4 0.3649077118 0.000000000
- 5 0.7603479499 0.000000000
- 6 0.7603482491 0.000000000
- 7 0.9646150598 0.000000000
- 8 0.9646151239 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3310225632E-01 2.000000000
- 2 0.3310229505E-01 2.000000000
- 3 0.6289576247 0.000000000
- 4 0.6289576658 0.000000000
- 5 0.6974177510 0.000000000
- 6 0.6974180497 0.000000000
- 7 0.9267109106 0.000000000
- 8 0.9267109498 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1408574551 2.000000000
- 2 0.1408575498 2.000000000
- 3 0.4066713013 0.000000000
- 4 0.4066713720 0.000000000
- 5 0.6401475308 0.000000000
- 6 0.6401477586 0.000000000
- 7 0.9756265733 0.000000000
- 8 0.9756266149 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2401808035 2.000000000
- 2 0.2401808540 2.000000000
- 3 0.3046341637 0.000000000
- 4 0.3046341882 0.000000000
- 5 0.5586884306 0.000000000
- 6 0.5586885287 0.000000000
- 7 1.004801181 0.000000000
- 8 1.004801312 0.000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EQATOMS.OUT b/test/examples/Be_opt/1-VOL/vol_01/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVALCORE.OUT
deleted file mode 100644
index 584969bbfef4f79064a63ee53f6d06e47fe9c550..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.336976714
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.336976714
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVALFV.OUT
deleted file mode 100644
index 4f696d6adb6c083376e68675d2137b1c8a7965b9..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVALSV.OUT
deleted file mode 100644
index 7bd592f6b374f5d9c571a2bd904e929483aa7fdb..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVECFV.OUT
deleted file mode 100644
index 172776f19ef777a7f94896b18ddbfc489da7addb..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT
deleted file mode 100644
index 90a8362e9f41e0c28a555c11ca6b8da809735fc9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:43:02 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.1710000000 0.0000000000 0.0000000000
- -2.0855000000 3.6121919434 0.0000000000
- 0.0000000000 0.0000000000 6.2565000000
-
- Reciprocal lattice vectors (cartesian) :
- 1.5063978200 0.8697191907 -0.0000000000
- 0.0000000000 1.7394383814 0.0000000000
- 0.0000000000 -0.0000000000 1.0042652133
-
- Unit cell volume : 94.2632606664
- Brillouin zone volume : 2.6314622652
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 16 16 24
- Total number of G-vectors : 2729
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 82
- Maximum number of plane-waves : 80
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.28521493
- _______________________________________________________________
- Fermi energy : 0.26440420
- Kinetic energy : 29.34610699
- Coulomb energy : -52.93737439
- Exchange energy : -5.38715701
- Correlation energy : -0.30679053
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00120796
- valence : 4.00000000
- interstitial : 1.36653910
- charge in muffin-tin spheres :
- atom 1 Be : 3.31673045
- atom 2 Be : 3.31673045
- total charge in muffin-tins : 6.63346090
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03858295
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.53
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.30434631
- _______________________________________________________________
- Fermi energy : 0.26387256
- Kinetic energy : 29.33937941
- Coulomb energy : -52.94878749
- Exchange energy : -5.38813286
- Correlation energy : -0.30680537
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00120295
- valence : 4.00000000
- interstitial : 1.36709069
- charge in muffin-tin spheres :
- atom 1 Be : 3.31645466
- atom 2 Be : 3.31645466
- total charge in muffin-tins : 6.63290931
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03862814
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.62
-
- RMS change in effective potential (target) : 4.03672 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.191314E-01 ( 0.100000E-05)
- Charge distance (target) : 0.776959E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31977092
- _______________________________________________________________
- Fermi energy : 0.26342483
- Kinetic energy : 29.33376350
- Coulomb energy : -52.95781372
- Exchange energy : -5.38890363
- Correlation energy : -0.30681707
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00119897
- valence : 4.00000000
- interstitial : 1.36754903
- charge in muffin-tin spheres :
- atom 1 Be : 3.31622548
- atom 2 Be : 3.31622548
- total charge in muffin-tins : 6.63245097
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03866411
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 3.72
-
- RMS change in effective potential (target) : 2.91561 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.154246E-01 ( 0.100000E-05)
- Charge distance (target) : 0.629045E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35626673
- _______________________________________________________________
- Fermi energy : 0.26212926
- Kinetic energy : 29.31824617
- Coulomb energy : -52.97713664
- Exchange energy : -5.39053300
- Correlation energy : -0.30684325
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00119025
- valence : 4.00000000
- interstitial : 1.36877790
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561105
- atom 2 Be : 3.31561105
- total charge in muffin-tins : 6.63122210
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874555
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 4.81
-
- RMS change in effective potential (target) : 0.144142E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.364958E-01 ( 0.100000E-05)
- Charge distance (target) : 0.150971E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35774774
- _______________________________________________________________
- Fermi energy : 0.26213722
- Kinetic energy : 29.31816634
- Coulomb energy : -52.97841897
- Exchange energy : -5.39065174
- Correlation energy : -0.30684337
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118974
- valence : 4.00000000
- interstitial : 1.36876289
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561856
- atom 2 Be : 3.31561856
- total charge in muffin-tins : 6.63123711
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874719
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.90
-
- RMS change in effective potential (target) : 0.375648E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.148101E-02 ( 0.100000E-05)
- Charge distance (target) : 0.289523E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35737690
- _______________________________________________________________
- Fermi energy : 0.26213814
- Kinetic energy : 29.31821653
- Coulomb energy : -52.97812574
- Exchange energy : -5.39062424
- Correlation energy : -0.30684345
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118986
- valence : 4.00000000
- interstitial : 1.36876918
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561541
- atom 2 Be : 3.31561541
- total charge in muffin-tins : 6.63123082
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874700
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.99
-
- RMS change in effective potential (target) : 0.268511E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.370843E-03 ( 0.100000E-05)
- Charge distance (target) : 0.465932E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35740949
- _______________________________________________________________
- Fermi energy : 0.26213773
- Kinetic energy : 29.31820848
- Coulomb energy : -52.97814814
- Exchange energy : -5.39062641
- Correlation energy : -0.30684342
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118985
- valence : 4.00000000
- interstitial : 1.36876814
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561593
- atom 2 Be : 3.31561593
- total charge in muffin-tins : 6.63123186
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874699
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 8.08
-
- RMS change in effective potential (target) : 0.162833E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.325891E-04 ( 0.100000E-05)
- Charge distance (target) : 0.637765E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35740710
- _______________________________________________________________
- Fermi energy : 0.26213778
- Kinetic energy : 29.31820926
- Coulomb energy : -52.97814667
- Exchange energy : -5.39062626
- Correlation energy : -0.30684343
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118986
- valence : 4.00000000
- interstitial : 1.36876826
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561587
- atom 2 Be : 3.31561587
- total charge in muffin-tins : 6.63123174
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874699
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.18
-
- RMS change in effective potential (target) : 0.626737E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.239072E-05 ( 0.100000E-05)
- Charge distance (target) : 0.797847E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35740727
- _______________________________________________________________
- Fermi energy : 0.26213777
- Kinetic energy : 29.31820918
- Coulomb energy : -52.97814675
- Exchange energy : -5.39062627
- Correlation energy : -0.30684343
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118986
- valence : 4.00000000
- interstitial : 1.36876825
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561588
- atom 2 Be : 3.31561588
- total charge in muffin-tins : 6.63123175
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874699
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 10.27
-
- RMS change in effective potential (target) : 0.191064E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.168876E-06 ( 0.100000E-05)
- Charge distance (target) : 0.975420E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35740725
- _______________________________________________________________
- Fermi energy : 0.26213777
- Kinetic energy : 29.31820919
- Coulomb energy : -52.97814675
- Exchange energy : -5.39062627
- Correlation energy : -0.30684343
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118986
- valence : 4.00000000
- interstitial : 1.36876825
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561588
- atom 2 Be : 3.31561588
- total charge in muffin-tins : 6.63123175
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874699
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 11.38
-
- RMS change in effective potential (target) : 0.575198E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.143389E-07 ( 0.100000E-05)
- Charge distance (target) : 0.133431E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35740726
- _______________________________________________________________
- Fermi energy : 0.26213777
- Kinetic energy : 29.31820919
- Coulomb energy : -52.97814675
- Exchange energy : -5.39062627
- Correlation energy : -0.30684343
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118986
- valence : 4.00000000
- interstitial : 1.36876825
- charge in muffin-tin spheres :
- atom 1 Be : 3.31561588
- atom 2 Be : 3.31561588
- total charge in muffin-tins : 6.63123175
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03874699
- valence-band maximum at 6 0.3333 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.00000000 0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : -0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 -0.00000000 0.00000000 core correction
- : 0.00000000 0.00000000 0.00000000 IBS correction
- atom 2 Be : 0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 0.00000000 0.00000000 core correction
- : -0.00000000 0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 11.29
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT
deleted file mode 100644
index 5ada8dfb5b9ced74d7ed90dd7f52aa500a645afe..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 75
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 80
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 74
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 77
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 77
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 68
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 81
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 79
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 75
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 70
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 77
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 75
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 71
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 74
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 74
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 78
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 70
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 62
diff --git a/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT
deleted file mode 100644
index 758afdcbda8ebddfcb1ba46e1ca7ede62419e1b2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.171000000 0.000000000 0.000000000
-vector a2 : -2.085500000 3.612191943 0.000000000
-vector a3 : 0.000000000 0.000000000 6.256500000
-
-Stored column-wise as a matrix :
- 4.171000000 -2.085500000 0.000000000
- 0.000000000 3.612191943 0.000000000
- 0.000000000 0.000000000 6.256500000
-
-Inverse of matrix :
- 0.2397506593 0.1384201083 -0.000000000
- 0.000000000 0.2768402166 0.000000000
- 0.000000000 -0.000000000 0.1598337729
-
-Unit cell volume : 94.26326067
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.506397820 0.8697191907 -0.000000000
-vector b2 : 0.000000000 1.739438381 0.000000000
-vector b3 : 0.000000000 -0.000000000 1.004265213
-
-Stored column-wise as a matrix :
- 1.506397820 0.000000000 0.000000000
- 0.8697191907 1.739438381 -0.000000000
- -0.000000000 0.000000000 1.004265213
-
-Inverse of matrix :
- 0.6638352676 0.000000000 -0.000000000
- -0.3319176338 0.5748982032 0.000000000
- 0.000000000 -0.000000000 0.9957529015
-
-Brillouin zone volume : 2.631462265
diff --git a/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT
deleted file mode 100644
index 4b68b36604c434aef0baddb9dcffcaafb962ce68..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2525000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2525000000
- l.o. = 1, l = 0, order = 2 : 0.2525000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2525000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2525000000
- l.o. = 1, l = 0, order = 2 : 0.2525000000
diff --git a/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT
deleted file mode 100644
index a51c01b87b1fedfea81d8378d3d72bc3b646d816..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT
deleted file mode 100644
index 660629d8468221d4f3cab5ba42e32ed098ca0a4e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 4.036720907
- 2.915611688
- 0.1441417962E-01
- 0.3756475207E-02
- 0.2685109001E-03
- 0.1628334372E-04
- 0.6267369981E-06
- 0.1910638763E-07
- 0.5751977668E-07
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT
deleted file mode 100644
index b87fc904b7036c5631f7d412bb3e0e6b7eb0f663..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_01/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT
deleted file mode 100644
index 42fb2c4c821407970293ae8dc21f90268adce9e8..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4171000012E-07 2.408127938 3.128250000 0.4171000012E-07 2.408127938 3.128250000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT
deleted file mode 100644
index cdd7908f7cfc3b1d93b387a0d42cd07bd6851698..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 -0.00000000 0.00000000
- -0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- -0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- -0.00000000 0.00000000 0.00000000
- -0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 -0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT
deleted file mode 100644
index d7d39301980d24e20dd30535b987e330aabacc75..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2852149305
- -29.3043463144
- -29.3197709171
- -29.3562667326
- -29.3577477425
- -29.3573768997
- -29.3574094887
- -29.3574070980
- -29.3574072669
- -29.3574072526
- -29.3574072582
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/atoms.xml b/test/examples/Be_opt/1-VOL/vol_01/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/geometry.xml b/test/examples/Be_opt/1-VOL/vol_01/geometry.xml
deleted file mode 100644
index 07b058413501b821bedda4006b7c1b15ccdc822d..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.171000000 0.000000000 0.000000000
- -2.085500000 3.612191943 0.000000000
- 0.000000000 0.000000000 6.256500000
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/info.xml b/test/examples/Be_opt/1-VOL/vol_01/info.xml
deleted file mode 100644
index ee104e5174022df47121a4c628c2ede84acd80a4..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.171000000 0.000000000 0.000000000
- -2.085500000 3.612191943 0.000000000
- 0.000000000 0.000000000 6.256500000
- 1.506397820 0.8697191907 -0.000000000
- 0.000000000 1.739438381 0.000000000
- 0.000000000 -0.000000000 1.004265213
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/input.xml b/test/examples/Be_opt/1-VOL/vol_01/input.xml
deleted file mode 100644
index c2ad3abadbebff138fbe23fcd3a2fca1b42f35fb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9700000000000000 0.0000000000000000 0.0000000000000000
- -0.4850000000000000 0.8400446380000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4550000000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_01/output.screen b/test/examples/Be_opt/1-VOL/vol_01/output.screen
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml b/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml
deleted file mode 100644
index c2ad3abadbebff138fbe23fcd3a2fca1b42f35fb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_01/vol_01.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9700000000000000 0.0000000000000000 0.0000000000000000
- -0.4850000000000000 0.8400446380000000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4550000000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT
deleted file mode 100644
index 07c8ccb1e546ca06b1890fe493e963fa9acd37bf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 4.008836028
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 4.008836028
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_02/Be.xml b/test/examples/Be_opt/1-VOL/vol_02/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml
deleted file mode 100644
index bbe475d71e92c453e9a832279e7ceab5d99bd33b..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT
deleted file mode 100644
index 6712362be5013e849aa574fe8af82e4c6c6a8735..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2487857081
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT
deleted file mode 100644
index 6b7ca6e580ba32ef4bbb1925dfaa5fba61495c05..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1500342035 2.000000000
- 2 0.1265756573 2.000000000
- 3 0.3650962555 0.000000000
- 4 0.8733895757 0.000000000
- 5 0.8733910177 0.000000000
- 6 0.9970183685 0.000000000
- 7 0.9970200947 0.000000000
- 8 1.158336446 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1209578670 2.000000000
- 2 0.1656777011 2.000000000
- 3 0.3657769825 0.000000000
- 4 0.6968373382 0.000000000
- 5 0.7607837204 0.000000000
- 6 1.006943900 0.000000000
- 7 1.038585383 0.000000000
- 8 1.039182168 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.3369423403E-01 2.000000000
- 2 0.2812424899 0.000000000
- 3 0.3013719518 0.000000000
- 4 0.5434498626 0.000000000
- 5 0.6554450826 0.000000000
- 6 0.7550041926 0.000000000
- 7 0.8247383872 0.000000000
- 8 0.9864411907 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8027426873E-01 2.000000000
- 2 0.1570214103 2.000000000
- 3 0.4270882450 0.000000000
- 4 0.5400059948 0.000000000
- 5 0.5730692746 0.000000000
- 6 0.6185354594 0.000000000
- 7 0.6884829994 0.000000000
- 8 0.9575664527 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.6238932766E-01 2.000000000
- 2 0.2432130008 2.000000000
- 3 0.3570295201 0.000000000
- 4 0.5254650271 0.000000000
- 5 0.6378497417 0.000000000
- 6 0.8746688072 0.000000000
- 7 0.9455238672 0.000000000
- 8 0.9677334668 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5370946662E-01 2.000000000
- 2 0.2425293796 2.000000000
- 3 0.3916843716 0.000000000
- 4 0.4206228048 0.000000000
- 5 0.5785894248 0.000000000
- 6 0.6385000745 0.000000000
- 7 0.8324721109 0.000000000
- 8 0.9182340714 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1726750165 2.000000000
- 2 0.2343703894 2.000000000
- 3 0.2343705458 2.000000000
- 4 0.5429398775 0.000000000
- 5 0.5429418739 0.000000000
- 6 0.5689127848 0.000000000
- 7 0.7597089468 0.000000000
- 8 0.8579593780 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1283350153 2.000000000
- 2 0.4100067262E-01 2.000000000
- 3 0.5034592201 0.000000000
- 4 0.8961647626 0.000000000
- 5 0.8961660762 0.000000000
- 6 0.9928301555 0.000000000
- 7 0.9928315339 0.000000000
- 8 1.026278337 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.9917205715E-01 2.000000000
- 2 0.7283637129E-01 2.000000000
- 3 0.5072309729 0.000000000
- 4 0.7196474251 0.000000000
- 5 0.7875408451 0.000000000
- 6 0.9089924756 0.000000000
- 7 0.9735405209 0.000000000
- 8 0.9928374679 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1234537475E-01 2.000000000
- 2 0.1568623203 2.000000000
- 3 0.4061910242 0.000000000
- 4 0.5768503001 0.000000000
- 5 0.6833691163 0.000000000
- 6 0.6889303943 0.000000000
- 7 0.8921036605 0.000000000
- 8 0.9562451297 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.9803695361E-01 2.000000000
- 2 0.1561320210 2.000000000
- 3 0.3794077569 0.000000000
- 4 0.4057117226 0.000000000
- 5 0.6466852900 0.000000000
- 6 0.7527044487 0.000000000
- 7 0.7979082811 0.000000000
- 8 0.8582349133 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4068364036E-01 2.000000000
- 2 0.1332703579 2.000000000
- 3 0.4997465759 0.000000000
- 4 0.5470880542 0.000000000
- 5 0.6443068002 0.000000000
- 6 0.7883683322 0.000000000
- 7 0.8460509859 0.000000000
- 8 0.9970813823 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.7384037166E-01 2.000000000
- 2 0.2073568366 2.000000000
- 3 0.3505926352 0.000000000
- 4 0.4666282405 0.000000000
- 5 0.5318545069 0.000000000
- 6 0.6776992663 0.000000000
- 7 0.8319841594 0.000000000
- 8 0.9199838721 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2023901749 2.000000000
- 2 0.2310574029 2.000000000
- 3 0.2310574268 2.000000000
- 4 0.4340439150 0.000000000
- 5 0.5352720063 0.000000000
- 6 0.5352732819 0.000000000
- 7 0.9057013354 0.000000000
- 8 0.9057015799 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.6326080128E-01 2.000000000
- 2 -0.6326079498E-01 2.000000000
- 3 0.7583137910 0.000000000
- 4 0.7583146167 0.000000000
- 5 0.9505820004 0.000000000
- 6 0.9505821332 0.000000000
- 7 0.9505834284 0.000000000
- 8 0.9505835614 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.3362783679E-01 2.000000000
- 2 -0.3362782920E-01 2.000000000
- 3 0.7234734576 0.000000000
- 4 0.7234735446 0.000000000
- 5 0.8406604890 0.000000000
- 6 0.8406613071 0.000000000
- 7 0.8650770837 0.000000000
- 8 0.8650772909 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5170371466E-01 2.000000000
- 2 0.5170372241E-01 2.000000000
- 3 0.4933333650 0.000000000
- 4 0.4933335098 0.000000000
- 5 0.7655710220 0.000000000
- 6 0.7655712037 0.000000000
- 7 0.8625409786 0.000000000
- 8 0.8625418980 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1368981195 2.000000000
- 2 0.1368981331 2.000000000
- 3 0.3444089744 0.000000000
- 4 0.3444092088 0.000000000
- 5 0.7298925527 0.000000000
- 6 0.7298927436 0.000000000
- 7 0.9239065190 0.000000000
- 8 0.9239084774 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2479364809E-01 2.000000000
- 2 0.2479365379E-01 2.000000000
- 3 0.6042150488 0.000000000
- 4 0.6042152230 0.000000000
- 5 0.6679958125 0.000000000
- 6 0.6679964619 0.000000000
- 7 0.8876979843 0.000000000
- 8 0.8876993126 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1308992145 2.000000000
- 2 0.1308992234 2.000000000
- 3 0.3876721507 0.000000000
- 4 0.3876722258 0.000000000
- 5 0.6111264272 0.000000000
- 6 0.6111268973 0.000000000
- 7 0.9353413206 0.000000000
- 8 0.9353428347 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2278256499 2.000000000
- 2 0.2278257647 2.000000000
- 3 0.2909452942 0.000000000
- 4 0.2909454245 0.000000000
- 5 0.5288795731 0.000000000
- 6 0.5288801371 0.000000000
- 7 0.9640684766 0.000000000
- 8 0.9640700012 0.000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EQATOMS.OUT b/test/examples/Be_opt/1-VOL/vol_02/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT
deleted file mode 100644
index 25bd82c6f8f779bba3d531bef1042cba9391c910..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.355619484
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.355619484
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT
deleted file mode 100644
index a8af9a7e2948dc62e2d4733e8c977f32e1f6ae8c..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT
deleted file mode 100644
index 4f8bdb835f24e83081009b7768e09cad4796699b..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT
deleted file mode 100644
index 90a5de530f9c19aa513c082679ddf48e3876e5ff..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT
deleted file mode 100644
index a1eb0be52cef44ff9615bed01ba1789d7de28a83..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:43:14 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.2355000000 0.0000000000 0.0000000000
- -2.1177500000 3.6680505817 0.0000000000
- 0.0000000000 0.0000000000 6.3532500000
-
- Reciprocal lattice vectors (cartesian) :
- 1.4834577517 0.8564747360 -0.0000000000
- 0.0000000000 1.7129494720 0.0000000000
- 0.0000000000 -0.0000000000 0.9889718344
-
- Unit cell volume : 98.7042714081
- Brillouin zone volume : 2.5130646314
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 25
- Total number of G-vectors : 2875
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 99
- Maximum number of plane-waves : 97
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.28999216
- _______________________________________________________________
- Fermi energy : 0.25070894
- Kinetic energy : 29.27852649
- Coulomb energy : -52.89463650
- Exchange energy : -5.36873434
- Correlation energy : -0.30514781
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00119061
- valence : 4.00000000
- interstitial : 1.48201110
- charge in muffin-tin spheres :
- atom 1 Be : 3.25899445
- atom 2 Be : 3.25899445
- total charge in muffin-tins : 6.51798890
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03797730
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.59
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.30846376
- _______________________________________________________________
- Fermi energy : 0.25026238
- Kinetic energy : 29.27215893
- Coulomb energy : -52.90577465
- Exchange energy : -5.36968556
- Correlation energy : -0.30516248
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118575
- valence : 4.00000000
- interstitial : 1.48255438
- charge in muffin-tin spheres :
- atom 1 Be : 3.25872281
- atom 2 Be : 3.25872281
- total charge in muffin-tins : 6.51744562
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03799077
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.73
-
- RMS change in effective potential (target) : 3.92273 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.184716E-01 ( 0.100000E-05)
- Charge distance (target) : 0.765462E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32334986
- _______________________________________________________________
- Fermi energy : 0.24988478
- Kinetic energy : 29.26684500
- Coulomb energy : -52.91458399
- Exchange energy : -5.37043683
- Correlation energy : -0.30517403
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00118189
- valence : 4.00000000
- interstitial : 1.48300685
- charge in muffin-tin spheres :
- atom 1 Be : 3.25849658
- atom 2 Be : 3.25849658
- total charge in muffin-tins : 6.51699315
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03800176
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 3.87
-
- RMS change in effective potential (target) : 2.83369 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.148861E-01 ( 0.100000E-05)
- Charge distance (target) : 0.619760E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35848333
- _______________________________________________________________
- Fermi energy : 0.24877666
- Kinetic energy : 29.25218618
- Coulomb energy : -52.93344538
- Exchange energy : -5.37202446
- Correlation energy : -0.30519967
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117337
- valence : 4.00000000
- interstitial : 1.48423296
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788352
- atom 2 Be : 3.25788352
- total charge in muffin-tins : 6.51576704
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802946
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.01
-
- RMS change in effective potential (target) : 0.137427E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.351335E-01 ( 0.100000E-05)
- Charge distance (target) : 0.148740E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35993825
- _______________________________________________________________
- Fermi energy : 0.24878544
- Kinetic energy : 29.25210273
- Coulomb energy : -52.93470038
- Exchange energy : -5.37214076
- Correlation energy : -0.30519983
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117288
- valence : 4.00000000
- interstitial : 1.48421566
- charge in muffin-tin spheres :
- atom 1 Be : 3.25789217
- atom 2 Be : 3.25789217
- total charge in muffin-tins : 6.51578434
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802943
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.14
-
- RMS change in effective potential (target) : 0.359277E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.145491E-02 ( 0.100000E-05)
- Charge distance (target) : 0.287222E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35957219
- _______________________________________________________________
- Fermi energy : 0.24878608
- Kinetic energy : 29.25215299
- Coulomb energy : -52.93441163
- Exchange energy : -5.37211365
- Correlation energy : -0.30519990
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117299
- valence : 4.00000000
- interstitial : 1.48422241
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788879
- atom 2 Be : 3.25788879
- total charge in muffin-tins : 6.51577759
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802951
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 7.28
-
- RMS change in effective potential (target) : 0.273490E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.366059E-03 ( 0.100000E-05)
- Charge distance (target) : 0.464165E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35960596
- _______________________________________________________________
- Fermi energy : 0.24878567
- Kinetic energy : 29.25214477
- Coulomb energy : -52.93443495
- Exchange energy : -5.37211591
- Correlation energy : -0.30519988
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117298
- valence : 4.00000000
- interstitial : 1.48422132
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788934
- atom 2 Be : 3.25788934
- total charge in muffin-tins : 6.51577868
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802949
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 8.41
-
- RMS change in effective potential (target) : 0.169527E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.337700E-04 ( 0.100000E-05)
- Charge distance (target) : 0.637816E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35960346
- _______________________________________________________________
- Fermi energy : 0.24878571
- Kinetic energy : 29.25214557
- Coulomb energy : -52.93443339
- Exchange energy : -5.37211575
- Correlation energy : -0.30519988
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117298
- valence : 4.00000000
- interstitial : 1.48422144
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788928
- atom 2 Be : 3.25788928
- total charge in muffin-tins : 6.51577856
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802949
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.55
-
- RMS change in effective potential (target) : 0.503463E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.250080E-05 ( 0.100000E-05)
- Charge distance (target) : 0.797636E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35960361
- _______________________________________________________________
- Fermi energy : 0.24878571
- Kinetic energy : 29.25214550
- Coulomb energy : -52.93443346
- Exchange energy : -5.37211576
- Correlation energy : -0.30519988
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117298
- valence : 4.00000000
- interstitial : 1.48422143
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788929
- atom 2 Be : 3.25788929
- total charge in muffin-tins : 6.51577857
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802949
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 10.70
-
- RMS change in effective potential (target) : 0.530006E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.149765E-06 ( 0.100000E-05)
- Charge distance (target) : 0.920420E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35960360
- _______________________________________________________________
- Fermi energy : 0.24878571
- Kinetic energy : 29.25214550
- Coulomb energy : -52.93443346
- Exchange energy : -5.37211576
- Correlation energy : -0.30519988
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117298
- valence : 4.00000000
- interstitial : 1.48422143
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788928
- atom 2 Be : 3.25788928
- total charge in muffin-tins : 6.51577857
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802949
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 11.85
-
- RMS change in effective potential (target) : 0.397097E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.993880E-08 ( 0.100000E-05)
- Charge distance (target) : 0.135912E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35960360
- _______________________________________________________________
- Fermi energy : 0.24878571
- Kinetic energy : 29.25214550
- Coulomb energy : -52.93443347
- Exchange energy : -5.37211576
- Correlation energy : -0.30519988
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117298
- valence : 4.00000000
- interstitial : 1.48422143
- charge in muffin-tin spheres :
- atom 1 Be : 3.25788928
- atom 2 Be : 3.25788928
- total charge in muffin-tins : 6.51577857
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03802949
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.00000000 -0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 0.00000000 0.00000000 core correction
- : -0.00000000 0.00000000 0.00000000 IBS correction
- atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 -0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 11.79
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT
deleted file mode 100644
index 7c8bda1fcf8867a8a708557478ad867c16fe6c5f..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 74
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 77
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 79
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 81
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 84
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 80
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 82
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 79
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 77
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 78
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 76
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 62
diff --git a/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT
deleted file mode 100644
index 859660cca0d4fb52748341b0943502009d3df244..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.235500000 0.000000000 0.000000000
-vector a2 : -2.117750000 3.668050582 0.000000000
-vector a3 : 0.000000000 0.000000000 6.353250000
-
-Stored column-wise as a matrix :
- 4.235500000 -2.117750000 0.000000000
- 0.000000000 3.668050582 0.000000000
- 0.000000000 0.000000000 6.353250000
-
-Inverse of matrix :
- 0.2360996340 0.1363121879 -0.000000000
- 0.000000000 0.2726243757 0.000000000
- 0.000000000 -0.000000000 0.1573997560
-
-Unit cell volume : 98.70427141
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.483457752 0.8564747360 -0.000000000
-vector b2 : 0.000000000 1.712949472 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9889718344
-
-Stored column-wise as a matrix :
- 1.483457752 0.000000000 0.000000000
- 0.8564747360 1.712949472 -0.000000000
- -0.000000000 0.000000000 0.9889718344
-
-Inverse of matrix :
- 0.6741007615 0.000000000 -0.000000000
- -0.3370503807 0.5837883816 0.000000000
- 0.000000000 -0.000000000 1.011151142
-
-Brillouin zone volume : 2.513064631
diff --git a/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT
deleted file mode 100644
index f1b2f46cecb874bbecbd9b2652c4ddb7a129e7f9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2450000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2450000000
- l.o. = 1, l = 0, order = 2 : 0.2450000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2450000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2450000000
- l.o. = 1, l = 0, order = 2 : 0.2450000000
diff --git a/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT
deleted file mode 100644
index 13aee1285cd8e9c7f3c959d9a709d087101265ab..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT
deleted file mode 100644
index f301f17d1163e4b61ae657d03f26d220901c5eca..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.922734879
- 2.833692851
- 0.1374268121E-01
- 0.3592772528E-02
- 0.2734900035E-03
- 0.1695267948E-04
- 0.5034631819E-06
- 0.5300064643E-07
- 0.3970973853E-07
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT
deleted file mode 100644
index 96683ecf805dd56eac1cfeca2c2f0076d910231e..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_02/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT
deleted file mode 100644
index 660499912592c2c0b2ef60576aa845d2887f3b6a..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4235500017E-07 2.445367030 3.176625000 0.4235500017E-07 2.445367030 3.176625000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT
deleted file mode 100644
index c3a8facbdf98ca996fb3a8d78cb1b974733af259..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT
deleted file mode 100644
index 85effb2782c6c2abd1210492e02af32bfc94d844..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2899921625
- -29.3084637638
- -29.3233498616
- -29.3584833346
- -29.3599382466
- -29.3595721879
- -29.3596059579
- -29.3596034571
- -29.3596036068
- -29.3596035969
- -29.3596036047
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/atoms.xml b/test/examples/Be_opt/1-VOL/vol_02/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/geometry.xml b/test/examples/Be_opt/1-VOL/vol_02/geometry.xml
deleted file mode 100644
index be8c9e04c1e23cd3572bec7c824f305a27f4db87..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.235500000 0.000000000 0.000000000
- -2.117750000 3.668050582 0.000000000
- 0.000000000 0.000000000 6.353250000
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/info.xml b/test/examples/Be_opt/1-VOL/vol_02/info.xml
deleted file mode 100644
index 10373b46cb7dcb033491adeead5387b89a18eef0..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.235500000 0.000000000 0.000000000
- -2.117750000 3.668050582 0.000000000
- 0.000000000 0.000000000 6.353250000
- 1.483457752 0.8564747360 -0.000000000
- 0.000000000 1.712949472 0.000000000
- 0.000000000 -0.000000000 0.9889718344
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/input.xml b/test/examples/Be_opt/1-VOL/vol_02/input.xml
deleted file mode 100644
index 6004f366e9c66d580554e31f3b4675c43a45a23e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9850000000000000 0.0000000000000000 0.0000000000000000
- -0.4925000000000000 0.8530350189999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4775000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_02/output.screen b/test/examples/Be_opt/1-VOL/vol_02/output.screen
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml b/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml
deleted file mode 100644
index 6004f366e9c66d580554e31f3b4675c43a45a23e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_02/vol_02.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 0.9850000000000000 0.0000000000000000 0.0000000000000000
- -0.4925000000000000 0.8530350189999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4775000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT
deleted file mode 100644
index c64ec2931efad91d6b28ae0a9888c557fc2345fc..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 4.069924992
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 4.069924992
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_03/Be.xml b/test/examples/Be_opt/1-VOL/vol_03/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml
deleted file mode 100644
index 9e2fa88442185a7b78c343e0082a379343d44707..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT
deleted file mode 100644
index 06ca3e690f44836947486e70778fb0d17a7911a9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2365230793
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT
deleted file mode 100644
index 7b2a53a6c38d31c7936dec8854f9684d1ae9a036..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1550223277 2.000000000
- 2 0.1179627303 2.000000000
- 3 0.3445174778 0.000000000
- 4 0.8381177137 0.000000000
- 5 0.8381193074 0.000000000
- 6 0.9577636981 0.000000000
- 7 0.9577656811 0.000000000
- 8 1.110181866 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1263725328 2.000000000
- 2 0.1558509529 2.000000000
- 3 0.3467215155 0.000000000
- 4 0.6671809108 0.000000000
- 5 0.7304149224 0.000000000
- 6 0.9643072002 0.000000000
- 7 0.9966105628 0.000000000
- 8 0.9977652477 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4045671371E-01 2.000000000
- 2 0.2677355231 0.000000000
- 3 0.2870178818 0.000000000
- 4 0.5167534707 0.000000000
- 5 0.6287052064 0.000000000
- 6 0.7262955891 0.000000000
- 7 0.7931561691 0.000000000
- 8 0.9457189718 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.7272262869E-01 2.000000000
- 2 0.1444134975 2.000000000
- 3 0.4085361622 0.000000000
- 4 0.5192648633 0.000000000
- 5 0.5467473637 0.000000000
- 6 0.5932051934 0.000000000
- 7 0.6609809649 0.000000000
- 8 0.9188990768 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.6873592430E-01 2.000000000
- 2 0.2309503567 2.000000000
- 3 0.3405084488 0.000000000
- 4 0.5036228662 0.000000000
- 5 0.6076571270 0.000000000
- 6 0.8402847766 0.000000000
- 7 0.9053227451 0.000000000
- 8 0.9254974213 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.4549060504E-01 2.000000000
- 2 0.2291391031 2.000000000
- 3 0.3746210067 0.000000000
- 4 0.4025513464 0.000000000
- 5 0.5526517368 0.000000000
- 6 0.6137589530 0.000000000
- 7 0.7939979989 0.000000000
- 8 0.8782836417 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1631655494 2.000000000
- 2 0.2204479826 2.000000000
- 3 0.2204482814 2.000000000
- 4 0.5206819078 0.000000000
- 5 0.5206826303 0.000000000
- 6 0.5459547725 0.000000000
- 7 0.7344461288 0.000000000
- 8 0.8166124087 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1336596622 2.000000000
- 2 0.3298345609E-01 2.000000000
- 3 0.4803158126 0.000000000
- 4 0.8591929654 0.000000000
- 5 0.8591945906 0.000000000
- 6 0.9523308873 0.000000000
- 7 0.9523326019 0.000000000
- 8 0.9856521708 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1049428497 2.000000000
- 2 0.6406060220E-01 2.000000000
- 3 0.4854336218 0.000000000
- 4 0.6893951616 0.000000000
- 5 0.7561926728 0.000000000
- 6 0.8727004578 0.000000000
- 7 0.9345033146 0.000000000
- 8 0.9534163889 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1947584052E-01 2.000000000
- 2 0.1464087108 2.000000000
- 3 0.3873865843 0.000000000
- 4 0.5515650818 0.000000000
- 5 0.6558048643 0.000000000
- 6 0.6611389309 0.000000000
- 7 0.8561272389 0.000000000
- 8 0.9177613023 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.9020427098E-01 2.000000000
- 2 0.1447641431 2.000000000
- 3 0.3606310278 0.000000000
- 4 0.3852927024 0.000000000
- 5 0.6204126016 0.000000000
- 6 0.7235463116 0.000000000
- 7 0.7676569341 0.000000000
- 8 0.8242567899 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4740220727E-01 2.000000000
- 2 0.1231386257 2.000000000
- 3 0.4793380510 0.000000000
- 4 0.5248827080 0.000000000
- 5 0.6162827438 0.000000000
- 6 0.7553348410 0.000000000
- 7 0.8102692676 0.000000000
- 8 0.9567762658 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6526159877E-01 2.000000000
- 2 0.1960112062 2.000000000
- 3 0.3332199421 0.000000000
- 4 0.4463408750 0.000000000
- 5 0.5085483902 0.000000000
- 6 0.6493252319 0.000000000
- 7 0.7957420696 0.000000000
- 8 0.8818294821 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1919630851 2.000000000
- 2 0.2181701388 2.000000000
- 3 0.2181704142 2.000000000
- 4 0.4162300273 0.000000000
- 5 0.5096085323 0.000000000
- 6 0.5096091440 0.000000000
- 7 0.8659257628 0.000000000
- 8 0.8659258965 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.6963658756E-01 2.000000000
- 2 -0.6963637291E-01 2.000000000
- 3 0.7279657983 0.000000000
- 4 0.7279658582 0.000000000
- 5 0.9120829546 0.000000000
- 6 0.9120833437 0.000000000
- 7 0.9120845189 0.000000000
- 8 0.9120849083 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4053177062E-01 2.000000000
- 2 -0.4053154941E-01 2.000000000
- 3 0.6952430622 0.000000000
- 4 0.6952432823 0.000000000
- 5 0.8061543407 0.000000000
- 6 0.8061544597 0.000000000
- 7 0.8298069230 0.000000000
- 8 0.8298072880 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.4340521339E-01 2.000000000
- 2 0.4340544106E-01 2.000000000
- 3 0.4711661671 0.000000000
- 4 0.4711664459 0.000000000
- 5 0.7351530134 0.000000000
- 6 0.7351533560 0.000000000
- 7 0.8285942660 0.000000000
- 8 0.8285942767 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1280264386 2.000000000
- 2 0.1280266630 2.000000000
- 3 0.3248367654 0.000000000
- 4 0.3248370580 0.000000000
- 5 0.7007592410 0.000000000
- 6 0.7007595806 0.000000000
- 7 0.8860043034 0.000000000
- 8 0.8860046401 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1686022100E-01 2.000000000
- 2 0.1686044693E-01 2.000000000
- 3 0.5805244107 0.000000000
- 4 0.5805245349 0.000000000
- 5 0.6398607020 0.000000000
- 6 0.6398612347 0.000000000
- 7 0.8505642732 0.000000000
- 8 0.8505643111 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1213207265 2.000000000
- 2 0.1213209547 2.000000000
- 3 0.3694377477 0.000000000
- 4 0.3694379783 0.000000000
- 5 0.5834257999 0.000000000
- 6 0.5834262549 0.000000000
- 7 0.8972071016 0.000000000
- 8 0.8972072444 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2158823097 2.000000000
- 2 0.2158825633 2.000000000
- 3 0.2777160103 0.000000000
- 4 0.2777161664 0.000000000
- 5 0.5004426288 0.000000000
- 6 0.5004431571 0.000000000
- 7 0.9233398433 0.000000000
- 8 0.9233400147 0.000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EQATOMS.OUT b/test/examples/Be_opt/1-VOL/vol_03/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT
deleted file mode 100644
index 46f9c431e7f17fe766d43ee17d83a4595887ec3e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.373838751
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.373838751
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT
deleted file mode 100644
index d849ea5ed86382a813b609124637f8d607c44f8d..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT
deleted file mode 100644
index 25ea72f028c8eb7894f269bd50d85d59f37e3700..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT
deleted file mode 100644
index d5a6b3f9365208db96a0df5db1109ca22fa99d5d..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT
deleted file mode 100644
index c9c77eccd4655455629b1e0c04972badb9e4f7c5..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:43:26 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.3000430000 0.0000000000 0.0000000000
- -2.1500215000 3.7239464591 0.0000000000
- 0.0000000000 0.0000000000 6.4500645000
-
- Reciprocal lattice vectors (cartesian) :
- 1.4611912735 0.8436191788 -0.0000000000
- 0.0000000000 1.6872383575 0.0000000000
- 0.0000000000 -0.0000000000 0.9741275157
-
- Unit cell volume : 103.2857207264
- Brillouin zone volume : 2.4015925115
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 25
- Total number of G-vectors : 3007
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 99
- Maximum number of plane-waves : 97
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.29229257
- _______________________________________________________________
- Fermi energy : 0.23831290
- Kinetic energy : 29.21568145
- Coulomb energy : -52.85349049
- Exchange energy : -5.35093718
- Correlation energy : -0.30354635
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00117472
- valence : 4.00000000
- interstitial : 1.58964202
- charge in muffin-tin spheres :
- atom 1 Be : 3.20517899
- atom 2 Be : 3.20517899
- total charge in muffin-tins : 6.41035798
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03673403
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.67
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31044933
- _______________________________________________________________
- Fermi energy : 0.23789822
- Kinetic energy : 29.20942286
- Coulomb energy : -52.86443863
- Exchange energy : -5.35187283
- Correlation energy : -0.30356072
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116993
- valence : 4.00000000
- interstitial : 1.59017377
- charge in muffin-tin spheres :
- atom 1 Be : 3.20491311
- atom 2 Be : 3.20491311
- total charge in muffin-tins : 6.40982623
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03674719
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.82
-
- RMS change in effective potential (target) : 3.89343 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.181568E-01 ( 0.100000E-05)
- Charge distance (target) : 0.751831E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32508244
- _______________________________________________________________
- Fermi energy : 0.23754731
- Kinetic energy : 29.20419853
- Coulomb energy : -52.87309725
- Exchange energy : -5.35261171
- Correlation energy : -0.30357202
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116613
- valence : 4.00000000
- interstitial : 1.59061787
- charge in muffin-tin spheres :
- atom 1 Be : 3.20469106
- atom 2 Be : 3.20469106
- total charge in muffin-tins : 6.40938213
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03675795
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 3.99
-
- RMS change in effective potential (target) : 2.81279 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.146331E-01 ( 0.100000E-05)
- Charge distance (target) : 0.608734E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35962934
- _______________________________________________________________
- Fermi energy : 0.23651435
- Kinetic energy : 29.18976317
- Coulomb energy : -52.89162388
- Exchange energy : -5.35417176
- Correlation energy : -0.30359687
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115768
- valence : 4.00000000
- interstitial : 1.59183580
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408210
- atom 2 Be : 3.20408210
- total charge in muffin-tins : 6.40816420
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678515
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.15
-
- RMS change in effective potential (target) : 0.134990E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.345469E-01 ( 0.100000E-05)
- Charge distance (target) : 0.146074E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36106888
- _______________________________________________________________
- Fermi energy : 0.23652280
- Kinetic energy : 29.18967896
- Coulomb energy : -52.89286397
- Exchange energy : -5.35428680
- Correlation energy : -0.30359706
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115721
- valence : 4.00000000
- interstitial : 1.59181584
- charge in muffin-tin spheres :
- atom 1 Be : 3.20409208
- atom 2 Be : 3.20409208
- total charge in muffin-tins : 6.40818416
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678511
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.30
-
- RMS change in effective potential (target) : 0.353913E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.143954E-02 ( 0.100000E-05)
- Charge distance (target) : 0.284360E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36070472
- _______________________________________________________________
- Fermi energy : 0.23652342
- Kinetic energy : 29.18972957
- Coulomb energy : -52.89257730
- Exchange energy : -5.35425986
- Correlation energy : -0.30359712
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115732
- valence : 4.00000000
- interstitial : 1.59182312
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408844
- atom 2 Be : 3.20408844
- total charge in muffin-tins : 6.40817688
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678518
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 7.47
-
- RMS change in effective potential (target) : 0.282184E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.364159E-03 ( 0.100000E-05)
- Charge distance (target) : 0.465526E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36073955
- _______________________________________________________________
- Fermi energy : 0.23652302
- Kinetic energy : 29.18972116
- Coulomb energy : -52.89260141
- Exchange energy : -5.35426219
- Correlation energy : -0.30359710
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115731
- valence : 4.00000000
- interstitial : 1.59182197
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408901
- atom 2 Be : 3.20408901
- total charge in muffin-tins : 6.40817803
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678516
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 8.63
-
- RMS change in effective potential (target) : 0.180855E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.348222E-04 ( 0.100000E-05)
- Charge distance (target) : 0.639506E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36073692
- _______________________________________________________________
- Fermi energy : 0.23652308
- Kinetic energy : 29.18972198
- Coulomb energy : -52.89259977
- Exchange energy : -5.35426203
- Correlation energy : -0.30359710
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115731
- valence : 4.00000000
- interstitial : 1.59182210
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408895
- atom 2 Be : 3.20408895
- total charge in muffin-tins : 6.40817790
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678517
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.80
-
- RMS change in effective potential (target) : 0.777436E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.263050E-05 ( 0.100000E-05)
- Charge distance (target) : 0.805355E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36073711
- _______________________________________________________________
- Fermi energy : 0.23652308
- Kinetic energy : 29.18972190
- Coulomb energy : -52.89259986
- Exchange energy : -5.35426204
- Correlation energy : -0.30359710
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115731
- valence : 4.00000000
- interstitial : 1.59182208
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408896
- atom 2 Be : 3.20408896
- total charge in muffin-tins : 6.40817792
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678517
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 10.96
-
- RMS change in effective potential (target) : 0.132723E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.190093E-06 ( 0.100000E-05)
- Charge distance (target) : 0.990788E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36073710
- _______________________________________________________________
- Fermi energy : 0.23652308
- Kinetic energy : 29.18972190
- Coulomb energy : -52.89259986
- Exchange energy : -5.35426204
- Correlation energy : -0.30359710
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115731
- valence : 4.00000000
- interstitial : 1.59182208
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408896
- atom 2 Be : 3.20408896
- total charge in muffin-tins : 6.40817792
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678517
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 12.13
-
- RMS change in effective potential (target) : 0.374776E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.267213E-08 ( 0.100000E-05)
- Charge distance (target) : 0.376019E-09 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36073709
- _______________________________________________________________
- Fermi energy : 0.23652308
- Kinetic energy : 29.18972191
- Coulomb energy : -52.89259985
- Exchange energy : -5.35426204
- Correlation energy : -0.30359710
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115731
- valence : 4.00000000
- interstitial : 1.59182209
- charge in muffin-tin spheres :
- atom 1 Be : 3.20408896
- atom 2 Be : 3.20408896
- total charge in muffin-tins : 6.40817791
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03678517
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.00000000 -0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 -0.00000000 0.00000000 core correction
- : -0.00000000 0.00000000 0.00000000 IBS correction
- atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 -0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 12.12
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT
deleted file mode 100644
index 2e6d074ca16da61e9e3ade4fbe99887702ac2156..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 72
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 79
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 84
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 83
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 82
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 79
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 80
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92
diff --git a/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT
deleted file mode 100644
index 8a7971c746c15d9045a6aba97bda57ae0a50c511..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.300043000 0.000000000 0.000000000
-vector a2 : -2.150021500 3.723946459 0.000000000
-vector a3 : 0.000000000 0.000000000 6.450064500
-
-Stored column-wise as a matrix :
- 4.300043000 -2.150021500 0.000000000
- 0.000000000 3.723946459 0.000000000
- 0.000000000 0.000000000 6.450064500
-
-Inverse of matrix :
- 0.2325558140 0.1342661624 -0.000000000
- 0.000000000 0.2685323248 0.000000000
- 0.000000000 -0.000000000 0.1550372093
-
-Unit cell volume : 103.2857207
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.461191273 0.8436191788 -0.000000000
-vector b2 : 0.000000000 1.687238358 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9741275157
-
-Stored column-wise as a matrix :
- 1.461191273 0.000000000 0.000000000
- 0.8436191788 1.687238358 -0.000000000
- -0.000000000 0.000000000 0.9741275157
-
-Inverse of matrix :
- 0.6843730990 0.000000000 -0.000000000
- -0.3421865495 0.5926844868 0.000000000
- 0.000000000 -0.000000000 1.026559648
-
-Brillouin zone volume : 2.401592512
diff --git a/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT
deleted file mode 100644
index ff6fdcd186094595c66082c0a09f0e3b9528aeb3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2375000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2375000000
- l.o. = 1, l = 0, order = 2 : 0.2375000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2375000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2375000000
- l.o. = 1, l = 0, order = 2 : 0.2375000000
diff --git a/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT
deleted file mode 100644
index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT
deleted file mode 100644
index cc8c14c69608bf45bb674fe0dc9fa45362d38f98..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.893432178
- 2.812786661
- 0.1349899772E-01
- 0.3539134950E-02
- 0.2821839510E-03
- 0.1808546960E-04
- 0.7774362710E-06
- 0.1327234679E-06
- 0.3747764313E-07
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT
deleted file mode 100644
index 28292676dca126b5f07876543a505f49aed76d2f..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_03/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT
deleted file mode 100644
index 8af340ad4c8cadf2824cf3cbfcadae505d340236..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4300043033E-07 2.482630948 3.225032250 0.4300043033E-07 2.482630948 3.225032250
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT
deleted file mode 100644
index 1ec283b944d865bd1af53f687f88644475b34fea..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- -0.00000000 -0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- -0.00000000 0.00000000 0.00000000
- -0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT
deleted file mode 100644
index 2eeb99c9c3fa1f022451ceebe6e3a2bf2f63ccb7..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2922925681
- -29.3104493257
- -29.3250824441
- -29.3596293428
- -29.3610688823
- -29.3607047238
- -29.3607395460
- -29.3607369155
- -29.3607371056
- -29.3607371029
- -29.3607370852
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/atoms.xml b/test/examples/Be_opt/1-VOL/vol_03/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/geometry.xml b/test/examples/Be_opt/1-VOL/vol_03/geometry.xml
deleted file mode 100644
index 7dc9761005fc01add39dc39d95b1d65ec41cdea4..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.300043000 0.000000000 0.000000000
- -2.150021500 3.723946459 0.000000000
- 0.000000000 0.000000000 6.450064500
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/info.xml b/test/examples/Be_opt/1-VOL/vol_03/info.xml
deleted file mode 100644
index 6f6a985bef4a935f956acaef65397b0327328b68..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.300043000 0.000000000 0.000000000
- -2.150021500 3.723946459 0.000000000
- 0.000000000 0.000000000 6.450064500
- 1.461191273 0.8436191788 -0.000000000
- 0.000000000 1.687238358 0.000000000
- 0.000000000 -0.000000000 0.9741275157
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/input.xml b/test/examples/Be_opt/1-VOL/vol_03/input.xml
deleted file mode 100644
index 8188c98c8c3ad5bba98bc523e8c4180fefa86586..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0000100000000001 0.0000000000000000 0.0000000000000000
- -0.5000050000000000 0.8660340602540000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5000150000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_03/output.screen b/test/examples/Be_opt/1-VOL/vol_03/output.screen
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml b/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml
deleted file mode 100644
index 8188c98c8c3ad5bba98bc523e8c4180fefa86586..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_03/vol_03.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0000100000000001 0.0000000000000000 0.0000000000000000
- -0.5000050000000000 0.8660340602540000 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5000150000000001
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT
deleted file mode 100644
index 57f31b6c981ad63e0b4357664e2de835bfc3173c..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 4.130932557
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 4.130932557
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_04/Be.xml b/test/examples/Be_opt/1-VOL/vol_04/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml
deleted file mode 100644
index 2477a4ce8b386b35cce06aa3e1887690dfd25f5c..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT
deleted file mode 100644
index 4de370430fdbab1f4a9c9d0804a820982ec57cb9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2248183134
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT
deleted file mode 100644
index f850d771578c88aadd34cd1d6de96ef0cb0ff2db..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1595329793 2.000000000
- 2 0.1097694415 2.000000000
- 3 0.3249902871 0.000000000
- 4 0.8046069681 0.000000000
- 5 0.8046086741 0.000000000
- 6 0.9204327351 0.000000000
- 7 0.9204349878 0.000000000
- 8 1.064637419 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1313233719 2.000000000
- 2 0.1464984919 2.000000000
- 3 0.3285786805 0.000000000
- 4 0.6389648181 0.000000000
- 5 0.7015074860 0.000000000
- 6 0.9239047463 0.000000000
- 7 0.9562871620 0.000000000
- 8 0.9589501234 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4678168712E-01 2.000000000
- 2 0.2549112259 0.000000000
- 3 0.2733709788 0.000000000
- 4 0.4913558332 0.000000000
- 5 0.6033927264 0.000000000
- 6 0.6990723737 0.000000000
- 7 0.7628866961 0.000000000
- 8 0.9078115209 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6554933729E-01 2.000000000
- 2 0.1324554666 2.000000000
- 3 0.3908616902 0.000000000
- 4 0.4994285348 0.000000000
- 5 0.5217578698 0.000000000
- 6 0.5689449391 0.000000000
- 7 0.6345272196 0.000000000
- 8 0.8806704334 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.7462962036E-01 2.000000000
- 2 0.2192455975 2.000000000
- 3 0.3247733286 0.000000000
- 4 0.4828459071 0.000000000
- 5 0.5789938605 0.000000000
- 6 0.8079853438 0.000000000
- 7 0.8678462469 0.000000000
- 8 0.8863224746 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3770337664E-01 2.000000000
- 2 0.2164057451 2.000000000
- 3 0.3583492396 0.000000000
- 4 0.3853137772 0.000000000
- 5 0.5278992251 0.000000000
- 6 0.5901685722 0.000000000
- 7 0.7573908056 0.000000000
- 8 0.8404474745 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1541081551 2.000000000
- 2 0.2072046183 2.000000000
- 3 0.2072047340 2.000000000
- 4 0.4994737552 0.000000000
- 5 0.4994770099 0.000000000
- 6 0.5240767692 0.000000000
- 7 0.7103488777 0.000000000
- 8 0.7774768990 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1385132223 2.000000000
- 2 0.2542226281E-01 2.000000000
- 3 0.4583779636 0.000000000
- 4 0.8248256368 0.000000000
- 5 0.8248273826 0.000000000
- 6 0.9146434972 0.000000000
- 7 0.9146454242 0.000000000
- 8 0.9471592281 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1102537863 2.000000000
- 2 0.5575415585E-01 2.000000000
- 3 0.4646531178 0.000000000
- 4 0.6605668336 0.000000000
- 5 0.7263485656 0.000000000
- 6 0.8380224929 0.000000000
- 7 0.8971183447 0.000000000
- 8 0.9159218671 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.2616681283E-01 2.000000000
- 2 0.1364730933 2.000000000
- 3 0.3694485383 0.000000000
- 4 0.5274621527 0.000000000
- 5 0.6295650261 0.000000000
- 6 0.6346024456 0.000000000
- 7 0.8224898736 0.000000000
- 8 0.8812601330 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8275596978E-01 2.000000000
- 2 0.1339431937 2.000000000
- 3 0.3427510294 0.000000000
- 4 0.3659264789 0.000000000
- 5 0.5953923378 0.000000000
- 6 0.6957753231 0.000000000
- 7 0.7386092883 0.000000000
- 8 0.7919344009 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5367324834E-01 2.000000000
- 2 0.1135138423 2.000000000
- 3 0.4598298049 0.000000000
- 4 0.5036862089 0.000000000
- 5 0.5894055345 0.000000000
- 6 0.7238725414 0.000000000
- 7 0.7762348638 0.000000000
- 8 0.9181779499 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5712131008E-01 2.000000000
- 2 0.1852066957 2.000000000
- 3 0.3166329985 0.000000000
- 4 0.4270101055 0.000000000
- 5 0.4863140291 0.000000000
- 6 0.6222630342 0.000000000
- 7 0.7612467846 0.000000000
- 8 0.8454638080 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1820312421 2.000000000
- 2 0.2058985640 2.000000000
- 3 0.2058988602 2.000000000
- 4 0.3992789796 0.000000000
- 5 0.4851873730 0.000000000
- 6 0.4851891253 0.000000000
- 7 0.8283101247 0.000000000
- 8 0.8283114073 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.7555476062E-01 2.000000000
- 2 -0.7555453476E-01 2.000000000
- 3 0.6990463093 0.000000000
- 4 0.6990488636 0.000000000
- 5 0.8755534806 0.000000000
- 6 0.8755539001 0.000000000
- 7 0.8755551889 0.000000000
- 8 0.8755556082 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4697672530E-01 2.000000000
- 2 -0.4697651703E-01 2.000000000
- 3 0.6682595064 0.000000000
- 4 0.6682604259 0.000000000
- 5 0.7733536375 0.000000000
- 6 0.7733557743 0.000000000
- 7 0.7970994951 0.000000000
- 8 0.7970998952 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3555780920E-01 2.000000000
- 2 0.3555804832E-01 2.000000000
- 3 0.4500551088 0.000000000
- 4 0.4500551960 0.000000000
- 5 0.7061980201 0.000000000
- 6 0.7061982913 0.000000000
- 7 0.7960784397 0.000000000
- 8 0.7960812092 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1195811394 2.000000000
- 2 0.1195814638 2.000000000
- 3 0.3062531591 0.000000000
- 4 0.3062532584 0.000000000
- 5 0.6730218307 0.000000000
- 6 0.6730220816 0.000000000
- 7 0.8499681018 0.000000000
- 8 0.8499723455 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.9386791086E-02 2.000000000
- 2 0.9387026423E-02 2.000000000
- 3 0.5579316012 0.000000000
- 4 0.5579322494 0.000000000
- 5 0.6130366778 0.000000000
- 6 0.6130371268 0.000000000
- 7 0.8153310122 0.000000000
- 8 0.8153342689 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1122015273 2.000000000
- 2 0.1122018128 2.000000000
- 3 0.3520371252 0.000000000
- 4 0.3520373010 0.000000000
- 5 0.5571132519 0.000000000
- 6 0.5571136700 0.000000000
- 7 0.8607185444 0.000000000
- 8 0.8607227387 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2045606571 2.000000000
- 2 0.2045612111 2.000000000
- 3 0.2651583366 0.000000000
- 4 0.2651584059 0.000000000
- 5 0.4734929548 0.000000000
- 6 0.4734936004 0.000000000
- 7 0.8864603448 0.000000000
- 8 0.8864648431 0.000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EQATOMS.OUT b/test/examples/Be_opt/1-VOL/vol_04/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT
deleted file mode 100644
index a8aad9a4fea435cef00105695a3e0af859f72377..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.391470830
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.391470830
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT
deleted file mode 100644
index 3736abedb586820a072d87f830735d55b816e042..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT
deleted file mode 100644
index c96966e438325971f756883e0b0b1df180f5283a..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT
deleted file mode 100644
index fb8b64fd297bcc80eb3905caf417b3451da67858..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT
deleted file mode 100644
index 0aaf44a8f643d000eb595e10400745c885226ff2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:43:38 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.3645000000 0.0000000000 0.0000000000
- -2.1822500000 3.7797678583 0.0000000000
- 0.0000000000 0.0000000000 6.5467500000
-
- Reciprocal lattice vectors (cartesian) :
- 1.4396117097 0.8311602118 -0.0000000000
- 0.0000000000 1.6623204236 0.0000000000
- 0.0000000000 -0.0000000000 0.9597411398
-
- Unit cell volume : 108.0004045653
- Brillouin zone volume : 2.2967526320
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 27
- Total number of G-vectors : 3151
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 99
- Maximum number of plane-waves : 97
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.29317534
- _______________________________________________________________
- Fermi energy : 0.22646801
- Kinetic energy : 29.15674050
- Coulomb energy : -52.81414210
- Exchange energy : -5.33378728
- Correlation energy : -0.30198646
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116018
- valence : 4.00000000
- interstitial : 1.68966295
- charge in muffin-tin spheres :
- atom 1 Be : 3.15516852
- atom 2 Be : 3.15516852
- total charge in muffin-tins : 6.31033705
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03561605
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.69
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31118773
- _______________________________________________________________
- Fermi energy : 0.22608593
- Kinetic energy : 29.15059952
- Coulomb energy : -52.82506305
- Exchange energy : -5.33472408
- Correlation energy : -0.30200013
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115541
- valence : 4.00000000
- interstitial : 1.69018334
- charge in muffin-tin spheres :
- atom 1 Be : 3.15490833
- atom 2 Be : 3.15490833
- total charge in muffin-tins : 6.30981666
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03562880
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.89
-
- RMS change in effective potential (target) : 3.84110 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.180124E-01 ( 0.100000E-05)
- Charge distance (target) : 0.737280E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32566377
- _______________________________________________________________
- Fermi energy : 0.22576275
- Kinetic energy : 29.14541477
- Coulomb energy : -52.83361236
- Exchange energy : -5.33545509
- Correlation energy : -0.30201109
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115163
- valence : 4.00000000
- interstitial : 1.69061733
- charge in muffin-tin spheres :
- atom 1 Be : 3.15469133
- atom 2 Be : 3.15469133
- total charge in muffin-tins : 6.30938267
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03563923
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 4.08
-
- RMS change in effective potential (target) : 2.77515 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.144760E-01 ( 0.100000E-05)
- Charge distance (target) : 0.596367E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35975420
- _______________________________________________________________
- Fermi energy : 0.22481145
- Kinetic energy : 29.13103176
- Coulomb energy : -52.85176579
- Exchange energy : -5.33698489
- Correlation energy : -0.30203529
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114318
- valence : 4.00000000
- interstitial : 1.69182191
- charge in muffin-tin spheres :
- atom 1 Be : 3.15408904
- atom 2 Be : 3.15408904
- total charge in muffin-tins : 6.30817809
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566564
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.26
-
- RMS change in effective potential (target) : 0.133136E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.340904E-01 ( 0.100000E-05)
- Charge distance (target) : 0.143003E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36127079
- _______________________________________________________________
- Fermi energy : 0.22481780
- Kinetic energy : 29.13091424
- Coulomb energy : -52.85304559
- Exchange energy : -5.33710396
- Correlation energy : -0.30203548
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114270
- valence : 4.00000000
- interstitial : 1.69179649
- charge in muffin-tin spheres :
- atom 1 Be : 3.15410176
- atom 2 Be : 3.15410176
- total charge in muffin-tins : 6.30820351
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566556
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.43
-
- RMS change in effective potential (target) : 0.361725E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.151659E-02 ( 0.100000E-05)
- Charge distance (target) : 0.285874E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36089039
- _______________________________________________________________
- Fermi energy : 0.22481867
- Kinetic energy : 29.13097053
- Coulomb energy : -52.85274931
- Exchange energy : -5.33707606
- Correlation energy : -0.30203554
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114281
- valence : 4.00000000
- interstitial : 1.69180484
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409758
- atom 2 Be : 3.15409758
- total charge in muffin-tins : 6.30819516
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566564
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 7.61
-
- RMS change in effective potential (target) : 0.274006E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.380405E-03 ( 0.100000E-05)
- Charge distance (target) : 0.486425E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36092494
- _______________________________________________________________
- Fermi energy : 0.22481828
- Kinetic energy : 29.13096206
- Coulomb energy : -52.85277312
- Exchange energy : -5.33707837
- Correlation energy : -0.30203552
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114280
- valence : 4.00000000
- interstitial : 1.69180364
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409818
- atom 2 Be : 3.15409818
- total charge in muffin-tins : 6.30819636
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566563
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 8.80
-
- RMS change in effective potential (target) : 0.181678E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.345547E-04 ( 0.100000E-05)
- Charge distance (target) : 0.653045E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36092226
- _______________________________________________________________
- Fermi energy : 0.22481832
- Kinetic energy : 29.13096291
- Coulomb energy : -52.85277145
- Exchange energy : -5.33707820
- Correlation energy : -0.30203552
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114281
- valence : 4.00000000
- interstitial : 1.69180377
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409811
- atom 2 Be : 3.15409811
- total charge in muffin-tins : 6.30819623
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566563
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.99
-
- RMS change in effective potential (target) : 0.545571E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.268033E-05 ( 0.100000E-05)
- Charge distance (target) : 0.835652E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36092242
- _______________________________________________________________
- Fermi energy : 0.22481831
- Kinetic energy : 29.13096283
- Coulomb energy : -52.85277153
- Exchange energy : -5.33707821
- Correlation energy : -0.30203552
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114281
- valence : 4.00000000
- interstitial : 1.69180376
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409812
- atom 2 Be : 3.15409812
- total charge in muffin-tins : 6.30819624
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566563
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 11.19
-
- RMS change in effective potential (target) : 0.117973E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.161260E-06 ( 0.100000E-05)
- Charge distance (target) : 0.966690E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36092242
- _______________________________________________________________
- Fermi energy : 0.22481831
- Kinetic energy : 29.13096283
- Coulomb energy : -52.85277153
- Exchange energy : -5.33707821
- Correlation energy : -0.30203552
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114281
- valence : 4.00000000
- interstitial : 1.69180376
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409812
- atom 2 Be : 3.15409812
- total charge in muffin-tins : 6.30819624
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566563
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 12.38
-
- RMS change in effective potential (target) : 0.399047E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.104787E-08 ( 0.100000E-05)
- Charge distance (target) : 0.196852E-09 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36092240
- _______________________________________________________________
- Fermi energy : 0.22481831
- Kinetic energy : 29.13096284
- Coulomb energy : -52.85277152
- Exchange energy : -5.33707821
- Correlation energy : -0.30203552
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114281
- valence : 4.00000000
- interstitial : 1.69180376
- charge in muffin-tin spheres :
- atom 1 Be : 3.15409812
- atom 2 Be : 3.15409812
- total charge in muffin-tins : 6.30819624
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03566563
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : -0.00000000 0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000 HF force
- : -0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 0.00000000 0.00000000 IBS correction
- atom 2 Be : -0.00000000 -0.00000000 0.00000000 HF force
- : 0.00000000 -0.00000000 0.00000000 core correction
- : -0.00000000 -0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 12.39
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT
deleted file mode 100644
index d9285a7cda9ee45032becbcb33d43172e001ad6e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 80
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 91
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 82
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 80
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 88
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 87
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 90
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 83
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 90
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 84
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 88
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92
diff --git a/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT
deleted file mode 100644
index 1a302187972a8b00c03d62733b6e4cee87669b47..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.364500000 0.000000000 0.000000000
-vector a2 : -2.182250000 3.779767858 0.000000000
-vector a3 : 0.000000000 0.000000000 6.546750000
-
-Stored column-wise as a matrix :
- 4.364500000 -2.182250000 0.000000000
- 0.000000000 3.779767858 0.000000000
- 0.000000000 0.000000000 6.546750000
-
-Inverse of matrix :
- 0.2291213197 0.1322832562 -0.000000000
- 0.000000000 0.2645665124 0.000000000
- 0.000000000 -0.000000000 0.1527475465
-
-Unit cell volume : 108.0004046
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.439611710 0.8311602118 -0.000000000
-vector b2 : 0.000000000 1.662320424 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9597411398
-
-Stored column-wise as a matrix :
- 1.439611710 0.000000000 0.000000000
- 0.8311602118 1.662320424 -0.000000000
- -0.000000000 0.000000000 0.9597411398
-
-Inverse of matrix :
- 0.6946317491 0.000000000 -0.000000000
- -0.3473158746 0.6015687384 0.000000000
- 0.000000000 -0.000000000 1.041947624
-
-Brillouin zone volume : 2.296752632
diff --git a/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT
deleted file mode 100644
index fb97c002cfd34b1f2d3649940aad58f68035a014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2300000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2300000000
- l.o. = 1, l = 0, order = 2 : 0.2300000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2300000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2300000000
- l.o. = 1, l = 0, order = 2 : 0.2300000000
diff --git a/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT
deleted file mode 100644
index 13aee1285cd8e9c7f3c959d9a709d087101265ab..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT
deleted file mode 100644
index dd6f6486e47bb942e97cda999c81b60795fa3473..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.841095748
- 2.775154246
- 0.1331360935E-01
- 0.3617245561E-02
- 0.2740064653E-03
- 0.1816782205E-04
- 0.5455708050E-06
- 0.1179733420E-06
- 0.3990472406E-07
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT
deleted file mode 100644
index 798c9a193c70ffd09cb139134f96be003b61bc4d..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_04/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT
deleted file mode 100644
index 9c843e887ca2daa4a767087ac8f1b6fa78a1dd50..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4364500028E-07 2.519845214 3.273375000 0.4364500028E-07 2.519845214 3.273375000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT
deleted file mode 100644
index bcf36ab690008061bde99879325092c79641e5ec..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 -0.00000000 0.00000000
- -0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 -0.00000000 0.00000000
- -0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT
deleted file mode 100644
index 8d3bd65c2edac62ef1bf1e26b1b9c55dcc5cb12d..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2931753401
- -29.3111877304
- -29.3256637658
- -29.3597542020
- -29.3612707934
- -29.3608903883
- -29.3609249430
- -29.3609222627
- -29.3609224239
- -29.3609224229
- -29.3609224014
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/atoms.xml b/test/examples/Be_opt/1-VOL/vol_04/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/geometry.xml b/test/examples/Be_opt/1-VOL/vol_04/geometry.xml
deleted file mode 100644
index b92f212b148d2b3bb05dd60fe21bf718a11af797..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.364500000 0.000000000 0.000000000
- -2.182250000 3.779767858 0.000000000
- 0.000000000 0.000000000 6.546750000
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/info.xml b/test/examples/Be_opt/1-VOL/vol_04/info.xml
deleted file mode 100644
index dae6963d9b68e0c59afc178f11f192515e068b72..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.364500000 0.000000000 0.000000000
- -2.182250000 3.779767858 0.000000000
- 0.000000000 0.000000000 6.546750000
- 1.439611710 0.8311602118 -0.000000000
- 0.000000000 1.662320424 0.000000000
- 0.000000000 -0.000000000 0.9597411398
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/input.xml b/test/examples/Be_opt/1-VOL/vol_04/input.xml
deleted file mode 100644
index 712307b6a3d680c441c3a36896151157e214ab06..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0149999999999999 0.0000000000000000 0.0000000000000000
- -0.5075000000000000 0.8790157809999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5225000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_04/output.screen b/test/examples/Be_opt/1-VOL/vol_04/output.screen
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml b/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml
deleted file mode 100644
index 712307b6a3d680c441c3a36896151157e214ab06..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_04/vol_04.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0149999999999999 0.0000000000000000 0.0000000000000000
- -0.5075000000000000 0.8790157809999999 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.5225000000000000
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT b/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT
deleted file mode 100644
index 9522028d31e342c13a6bb13ddfe717b9715df0f8..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 4.191980822
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 4.191980822
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_05/Be.xml b/test/examples/Be_opt/1-VOL/vol_05/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml b/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml
deleted file mode 100644
index 139306c649daf251ad5e4c9d1fb51738b37747a9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT b/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT b/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT
deleted file mode 100644
index 9e2694b8ed13ae81c7e983c18606c955dfc262b9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2136788324
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT b/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT
deleted file mode 100644
index 4ffb5739e342a704cdfb5b0b1558f31c33205b80..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1636132373 2.000000000
- 2 0.1019601632 2.000000000
- 3 0.3064176294 0.000000000
- 4 0.7726834317 0.000000000
- 5 0.7726850853 0.000000000
- 6 0.8848409950 0.000000000
- 7 0.8848432984 0.000000000
- 8 1.021437519 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1358573689 2.000000000
- 2 0.1375749858 2.000000000
- 3 0.3112532417 0.000000000
- 4 0.6119608326 0.000000000
- 5 0.6739200817 0.000000000
- 6 0.8848394709 0.000000000
- 7 0.9171132127 0.000000000
- 8 0.9215109964 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5271089002E-01 2.000000000
- 2 0.2426471531 0.000000000
- 3 0.2603442690 0.000000000
- 4 0.4671155516 0.000000000
- 5 0.5790742944 0.000000000
- 6 0.6729886990 0.000000000
- 7 0.7336786965 0.000000000
- 8 0.8708625680 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5869909621E-01 2.000000000
- 2 0.1210931694 2.000000000
- 3 0.3738987179 0.000000000
- 4 0.4805013124 0.000000000
- 5 0.4979067331 0.000000000
- 6 0.5458724688 0.000000000
- 7 0.6090764416 0.000000000
- 8 0.8455272775 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.8011626951E-01 2.000000000
- 2 0.2081061134 2.000000000
- 3 0.3097506310 0.000000000
- 4 0.4630121169 0.000000000
- 5 0.5516417941 0.000000000
- 6 0.7772468875 0.000000000
- 7 0.8321921485 0.000000000
- 8 0.8491111873 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3030402395E-01 2.000000000
- 2 0.2042838513 2.000000000
- 3 0.3428029128 0.000000000
- 4 0.3688643108 0.000000000
- 5 0.5042402397 0.000000000
- 6 0.5676113447 0.000000000
- 7 0.7225109861 0.000000000
- 8 0.8044791579 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1454536250 2.000000000
- 2 0.1945702354 2.000000000
- 3 0.1945704855 2.000000000
- 4 0.4791760812 0.000000000
- 5 0.4791789869 0.000000000
- 6 0.5030483922 0.000000000
- 7 0.6872827519 0.000000000
- 8 0.7403047256 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1429439518 2.000000000
- 2 0.1826592871E-01 2.000000000
- 3 0.4374634404 0.000000000
- 4 0.7920697661 0.000000000
- 5 0.7920714565 0.000000000
- 6 0.8778995616 0.000000000
- 7 0.8779018414 0.000000000
- 8 0.9090226829 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1151520041 2.000000000
- 2 0.4787188132E-01 2.000000000
- 3 0.4447434557 0.000000000
- 4 0.6330357288 0.000000000
- 5 0.6977196308 0.000000000
- 6 0.8048069328 0.000000000
- 7 0.8610272054 0.000000000
- 8 0.8796473527 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.3245883141E-01 2.000000000
- 2 0.1270056879 2.000000000
- 3 0.3523226786 0.000000000
- 4 0.5045401236 0.000000000
- 5 0.6043939615 0.000000000
- 6 0.6091431716 0.000000000
- 7 0.7903953809 0.000000000
- 8 0.8458776616 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.7563303290E-01 2.000000000
- 2 0.1236120441 2.000000000
- 3 0.3256771168 0.000000000
- 4 0.3475103733 0.000000000
- 5 0.5715080676 0.000000000
- 6 0.6692257174 0.000000000
- 7 0.7106144617 0.000000000
- 8 0.7610842215 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5953840643E-01 2.000000000
- 2 0.1043494971 2.000000000
- 3 0.4412336216 0.000000000
- 4 0.4834454705 0.000000000
- 5 0.5637654561 0.000000000
- 6 0.6939058620 0.000000000
- 7 0.7438951729 0.000000000
- 8 0.8809984668 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.4937511248E-01 2.000000000
- 2 0.1749156412 2.000000000
- 3 0.3007712703 0.000000000
- 4 0.4085559053 0.000000000
- 5 0.4650558951 0.000000000
- 6 0.5964747562 0.000000000
- 7 0.7283455880 0.000000000
- 8 0.8109519749 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1725504862 2.000000000
- 2 0.1941865738 2.000000000
- 3 0.1941868657 2.000000000
- 4 0.3830754993 0.000000000
- 5 0.4618882087 0.000000000
- 6 0.4618897117 0.000000000
- 7 0.7926127233 0.000000000
- 8 0.7926137826 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.8106026155E-01 2.000000000
- 2 -0.8106008351E-01 2.000000000
- 3 0.6713753765 0.000000000
- 4 0.6713774607 0.000000000
- 5 0.8397319719 0.000000000
- 6 0.8397323090 0.000000000
- 7 0.8397339418 0.000000000
- 8 0.8397342785 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5300660233E-01 2.000000000
- 2 -0.5300642558E-01 2.000000000
- 3 0.6425322805 0.000000000
- 4 0.6425330301 0.000000000
- 5 0.7419410186 0.000000000
- 6 0.7419428657 0.000000000
- 7 0.7660109534 0.000000000
- 8 0.7660111800 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2812466939E-01 2.000000000
- 2 0.2812487227E-01 2.000000000
- 3 0.4299149324 0.000000000
- 4 0.4299149954 0.000000000
- 5 0.6785676496 0.000000000
- 6 0.6785678040 0.000000000
- 7 0.7650578902 0.000000000
- 8 0.7650602849 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1115292950 2.000000000
- 2 0.1115295698 2.000000000
- 3 0.2885646444 0.000000000
- 4 0.2885647293 0.000000000
- 5 0.6465493586 0.000000000
- 6 0.6465495017 0.000000000
- 7 0.8156140589 0.000000000
- 8 0.8156176942 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2330560159E-02 2.000000000
- 2 0.2330752831E-02 2.000000000
- 3 0.5362652546 0.000000000
- 4 0.5362658174 0.000000000
- 5 0.5873701258 0.000000000
- 6 0.5873705153 0.000000000
- 7 0.7816156311 0.000000000
- 8 0.7816184006 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1035057028 2.000000000
- 2 0.1035059612 2.000000000
- 3 0.3354019057 0.000000000
- 4 0.3354020270 0.000000000
- 5 0.5321011393 0.000000000
- 6 0.5321014874 0.000000000
- 7 0.8263704939 0.000000000
- 8 0.8263740087 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1937617968 2.000000000
- 2 0.1937622727 2.000000000
- 3 0.2531623797 0.000000000
- 4 0.2531624240 0.000000000
- 5 0.4478648086 0.000000000
- 6 0.4478653490 0.000000000
- 7 0.8513587860 0.000000000
- 8 0.8513625454 0.000000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EQATOMS.OUT b/test/examples/Be_opt/1-VOL/vol_05/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT
deleted file mode 100644
index d1d57c445664e62c2eb2559260641d447166dbff..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.408551357
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.408551357
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT
deleted file mode 100644
index da7e99839a4e94c3c24605d9c78d940dc28883c7..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT
deleted file mode 100644
index e24384224dc13c4abe9b92987e1ea670f2b58f21..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT
deleted file mode 100644
index 1ac409f5c30dd5b06b2cc484ea26734dd7433dfb..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT b/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT
deleted file mode 100644
index 502293b228ff32efb4812bec2bae12f3e1304cdc..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:43:50 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.4290000000 0.0000000000 0.0000000000
- -2.2145000000 3.8356264966 0.0000000000
- 0.0000000000 0.0000000000 6.6435000000
-
- Reciprocal lattice vectors (cartesian) :
- 1.4186464907 0.8190559369 -0.0000000000
- 0.0000000000 1.6381118737 0.0000000000
- 0.0000000000 -0.0000000000 0.9457643271
-
- Unit cell volume : 112.8597099270
- Brillouin zone volume : 2.1978632907
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 27
- Total number of G-vectors : 3331
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 100
- Maximum number of plane-waves : 98
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.29293721
- _______________________________________________________________
- Fermi energy : 0.21517954
- Kinetic energy : 29.10135595
- Coulomb energy : -52.77659426
- Exchange energy : -5.31723650
- Correlation energy : -0.30046241
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114684
- valence : 4.00000000
- interstitial : 1.78280074
- charge in muffin-tin spheres :
- atom 1 Be : 3.10859963
- atom 2 Be : 3.10859963
- total charge in muffin-tins : 6.21719926
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03449395
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.64
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31080733
- _______________________________________________________________
- Fermi energy : 0.21483291
- Kinetic energy : 29.09515625
- Coulomb energy : -52.78732891
- Exchange energy : -5.31815883
- Correlation energy : -0.30047584
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114205
- valence : 4.00000000
- interstitial : 1.78330218
- charge in muffin-tin spheres :
- atom 1 Be : 3.10834891
- atom 2 Be : 3.10834891
- total charge in muffin-tins : 6.21669782
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03450606
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.86
-
- RMS change in effective potential (target) : 3.81670 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.178701E-01 ( 0.100000E-05)
- Charge distance (target) : 0.720446E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32520540
- _______________________________________________________________
- Fermi energy : 0.21453933
- Kinetic energy : 29.08998317
- Coulomb energy : -52.79581534
- Exchange energy : -5.31888685
- Correlation energy : -0.30048638
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00113825
- valence : 4.00000000
- interstitial : 1.78372368
- charge in muffin-tin spheres :
- atom 1 Be : 3.10813816
- atom 2 Be : 3.10813816
- total charge in muffin-tins : 6.21627632
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03451595
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 4.08
-
- RMS change in effective potential (target) : 2.75761 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.143981E-01 ( 0.100000E-05)
- Charge distance (target) : 0.583289E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35911342
- _______________________________________________________________
- Fermi energy : 0.21367207
- Kinetic energy : 29.07562934
- Coulomb energy : -52.81382346
- Exchange energy : -5.32040982
- Correlation energy : -0.30050948
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112971
- valence : 4.00000000
- interstitial : 1.78491054
- charge in muffin-tin spheres :
- atom 1 Be : 3.10754473
- atom 2 Be : 3.10754473
- total charge in muffin-tins : 6.21508946
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454106
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.36
-
- RMS change in effective potential (target) : 0.131859E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.339080E-01 ( 0.100000E-05)
- Charge distance (target) : 0.139844E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36060128
- _______________________________________________________________
- Fermi energy : 0.21367833
- Kinetic energy : 29.07551839
- Coulomb energy : -52.81508289
- Exchange energy : -5.32052709
- Correlation energy : -0.30050968
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112924
- valence : 4.00000000
- interstitial : 1.78488296
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755852
- atom 2 Be : 3.10755852
- total charge in muffin-tins : 6.21511704
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454097
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.62
-
- RMS change in effective potential (target) : 0.354669E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.148786E-02 ( 0.100000E-05)
- Charge distance (target) : 0.280421E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36022535
- _______________________________________________________________
- Fermi energy : 0.21367918
- Kinetic energy : 29.07557409
- Coulomb energy : -52.81479019
- Exchange energy : -5.32049950
- Correlation energy : -0.30050974
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112935
- valence : 4.00000000
- interstitial : 1.78489176
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755412
- atom 2 Be : 3.10755412
- total charge in muffin-tins : 6.21510824
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454106
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 7.91
-
- RMS change in effective potential (target) : 0.286377E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.375928E-03 ( 0.100000E-05)
- Charge distance (target) : 0.485515E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36026132
- _______________________________________________________________
- Fermi energy : 0.21367879
- Kinetic energy : 29.07556535
- Coulomb energy : -52.81481505
- Exchange energy : -5.32050191
- Correlation energy : -0.30050972
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112934
- valence : 4.00000000
- interstitial : 1.78489050
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755475
- atom 2 Be : 3.10755475
- total charge in muffin-tins : 6.21510950
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454104
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.17
-
- RMS change in effective potential (target) : 0.191690E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.359745E-04 ( 0.100000E-05)
- Charge distance (target) : 0.653405E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36025854
- _______________________________________________________________
- Fermi energy : 0.21367884
- Kinetic energy : 29.07556622
- Coulomb energy : -52.81481330
- Exchange energy : -5.32050173
- Correlation energy : -0.30050972
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112934
- valence : 4.00000000
- interstitial : 1.78489064
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755468
- atom 2 Be : 3.10755468
- total charge in muffin-tins : 6.21510936
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454104
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 10.42
-
- RMS change in effective potential (target) : 0.621221E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.278795E-05 ( 0.100000E-05)
- Charge distance (target) : 0.825817E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36025871
- _______________________________________________________________
- Fermi energy : 0.21367883
- Kinetic energy : 29.07556614
- Coulomb energy : -52.81481338
- Exchange energy : -5.32050174
- Correlation energy : -0.30050972
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112934
- valence : 4.00000000
- interstitial : 1.78489062
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755469
- atom 2 Be : 3.10755469
- total charge in muffin-tins : 6.21510938
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454104
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 11.67
-
- RMS change in effective potential (target) : 0.692370E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.170691E-06 ( 0.100000E-05)
- Charge distance (target) : 0.955153E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36025869
- _______________________________________________________________
- Fermi energy : 0.21367883
- Kinetic energy : 29.07556615
- Coulomb energy : -52.81481337
- Exchange energy : -5.32050174
- Correlation energy : -0.30050972
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112934
- valence : 4.00000000
- interstitial : 1.78489062
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755469
- atom 2 Be : 3.10755469
- total charge in muffin-tins : 6.21510938
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454104
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 12.94
-
- RMS change in effective potential (target) : 0.284174E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.187702E-07 ( 0.100000E-05)
- Charge distance (target) : 0.122863E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36025869
- _______________________________________________________________
- Fermi energy : 0.21367883
- Kinetic energy : 29.07556615
- Coulomb energy : -52.81481337
- Exchange energy : -5.32050174
- Correlation energy : -0.30050972
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00112934
- valence : 4.00000000
- interstitial : 1.78489062
- charge in muffin-tin spheres :
- atom 1 Be : 3.10755469
- atom 2 Be : 3.10755469
- total charge in muffin-tins : 6.21510938
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03454104
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.00000000 -0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 -0.00000000 0.00000000 IBS correction
- atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 13.06
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT b/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT
deleted file mode 100644
index a1ea46be8d037a8109b43e29f97acbff358a93cd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 95
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 94
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 92
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 91
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 85
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 100
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 96
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 92
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 86
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 93
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 88
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 94
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 94
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 84
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 90
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 92
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92
diff --git a/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT b/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT
deleted file mode 100644
index 9dc0d9c3be5c7ad45f8d25b05af5a6081e60580e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.429000000 0.000000000 0.000000000
-vector a2 : -2.214500000 3.835626497 0.000000000
-vector a3 : 0.000000000 0.000000000 6.643500000
-
-Stored column-wise as a matrix :
- 4.429000000 -2.214500000 0.000000000
- 0.000000000 3.835626497 0.000000000
- 0.000000000 0.000000000 6.643500000
-
-Inverse of matrix :
- 0.2257846015 0.1303568010 -0.000000000
- 0.000000000 0.2607136020 0.000000000
- 0.000000000 -0.000000000 0.1505230677
-
-Unit cell volume : 112.8597099
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.418646491 0.8190559369 -0.000000000
-vector b2 : 0.000000000 1.638111874 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9457643271
-
-Stored column-wise as a matrix :
- 1.418646491 0.000000000 0.000000000
- 0.8190559369 1.638111874 -0.000000000
- -0.000000000 0.000000000 0.9457643271
-
-Inverse of matrix :
- 0.7048972430 0.000000000 -0.000000000
- -0.3524486215 0.6104589168 0.000000000
- 0.000000000 -0.000000000 1.057345864
-
-Brillouin zone volume : 2.197863291
diff --git a/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT b/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT
deleted file mode 100644
index c83aa4ca55dcb5ec59ef6f2d2246dca5550a46e7..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2225000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2225000000
- l.o. = 1, l = 0, order = 2 : 0.2225000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2225000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2225000000
- l.o. = 1, l = 0, order = 2 : 0.2225000000
diff --git a/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT b/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT
deleted file mode 100644
index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT b/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT
deleted file mode 100644
index c1734861e9f80ce076650de1e5505695dbaafeb8..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.816701444
- 2.757608906
- 0.1318585112E-01
- 0.3546685911E-02
- 0.2863770418E-03
- 0.1916898005E-04
- 0.6212208404E-06
- 0.6923704768E-07
- 0.2841743740E-07
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT b/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT
deleted file mode 100644
index 9d0e604fe99c1476d41f51e19c7da275103fdf09..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/1-VOL/vol_05/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT
deleted file mode 100644
index 99a74fc0dc62fb552832edfdd8504252472de0fc..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4429000011E-07 2.557084305 3.321750000 0.4429000011E-07 2.557084305 3.321750000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT b/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT
deleted file mode 100644
index bb05abe7b443f916ab98ee79d68377b7b92504ed..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 -0.00000000 0.00000000
- -0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- -0.00000000 0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- -0.00000000 0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 -0.00000000 0.00000000
- -0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 -0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT b/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT
deleted file mode 100644
index d4545ee66062899b8b8a2c5f52f3eceb71358b47..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2929372119
- -29.3108073311
- -29.3252053959
- -29.3591134166
- -29.3606012778
- -29.3602253498
- -29.3602613244
- -29.3602585364
- -29.3602587071
- -29.3602586883
- -29.3602586875
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/atoms.xml b/test/examples/Be_opt/1-VOL/vol_05/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/geometry.xml b/test/examples/Be_opt/1-VOL/vol_05/geometry.xml
deleted file mode 100644
index 4c9c28d21e02d476d92533f4fbf39d889e2b9ff6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.429000000 0.000000000 0.000000000
- -2.214500000 3.835626497 0.000000000
- 0.000000000 0.000000000 6.643500000
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/info.xml b/test/examples/Be_opt/1-VOL/vol_05/info.xml
deleted file mode 100644
index aa43a72ea6115bfd0b972832b6e0251919801efa..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.429000000 0.000000000 0.000000000
- -2.214500000 3.835626497 0.000000000
- 0.000000000 0.000000000 6.643500000
- 1.418646491 0.8190559369 -0.000000000
- 0.000000000 1.638111874 0.000000000
- 0.000000000 -0.000000000 0.9457643271
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/1-VOL/vol_05/input.xml b/test/examples/Be_opt/1-VOL/vol_05/input.xml
deleted file mode 100644
index c71389c8c63f660ac0c4530aac66a54c8305db40..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/1-VOL/vol_05/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0300000000000000 0.0000000000000000 0.0000000000000000
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--- a/test/examples/Be_opt/1-VOL/vol_05/vol_05.xml
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deleted file mode 100644
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--- a/test/examples/Be_opt/2-COA.xml
+++ /dev/null
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deleted file mode 100644
index ca7e4ac0e8dcbb25be3fa21e9cb4573f98ab306f..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/INFO_COA
+++ /dev/null
@@ -1,4 +0,0 @@
-Space-group number = 194
-Structure type = Hexagonal I
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diff --git a/test/examples/Be_opt/2-COA/coa-Parameters b/test/examples/Be_opt/2-COA/coa-Parameters
deleted file mode 100644
index 9e8c720d0c3bbceb52e5430d68a8453bcd584637..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa-Parameters
+++ /dev/null
@@ -1,31 +0,0 @@
-COA, Deformation Matrix =
-[(1+eps)^-.5 0 0 ]
-[ 0 (1+eps)^-.5 0 ]
-[ 0 0 (1+eps)^+1. ]
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- Distorted parameters: END
diff --git a/test/examples/Be_opt/2-COA/coa-optimized.xml b/test/examples/Be_opt/2-COA/coa-optimized.xml
deleted file mode 100644
index 6783e52e8730d0f20d7a0a6504d3289287119147..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa-optimized.xml
+++ /dev/null
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--- a/test/examples/Be_opt/2-COA/coa-xml/coa_01.xml
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deleted file mode 100644
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deleted file mode 100644
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deleted file mode 100644
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deleted file mode 100644
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deleted file mode 100644
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-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/DFSCFMAX.OUT b/test/examples/Be_opt/2-COA/coa_01/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/EFERMI.OUT b/test/examples/Be_opt/2-COA/coa_01/EFERMI.OUT
deleted file mode 100644
index b47922f7a4161e809253b8ae9c7a92eda128ee70..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2428293925
diff --git a/test/examples/Be_opt/2-COA/coa_01/EIGVAL.OUT b/test/examples/Be_opt/2-COA/coa_01/EIGVAL.OUT
deleted file mode 100644
index f5c82a1d2aa502d6919e89221b4c1eb3903b489c..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1581421279 2.000000000
- 2 0.1305821229 2.000000000
- 3 0.3605162128 0.000000000
- 4 0.7800695538 0.000000000
- 5 0.7800711047 0.000000000
- 6 0.9051563812 0.000000000
- 7 0.9051584216 0.000000000
- 8 1.096649308 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1306381159 2.000000000
- 2 0.1663826910 2.000000000
- 3 0.3588300394 0.000000000
- 4 0.6248964099 0.000000000
- 5 0.6791954391 0.000000000
- 6 0.9189941425 0.000000000
- 7 0.9559418746 0.000000000
- 8 0.9698494416 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4809805494E-01 2.000000000
- 2 0.2718785533 0.000000000
- 3 0.2752857641 0.000000000
- 4 0.5107083214 0.000000000
- 5 0.5830629502 0.000000000
- 6 0.7078340575 0.000000000
- 7 0.7807629824 0.000000000
- 8 0.9206397971 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6188062670E-01 2.000000000
- 2 0.1285469104 2.000000000
- 3 0.4020831614 0.000000000
- 4 0.5149752901 0.000000000
- 5 0.5493169176 0.000000000
- 6 0.5519256476 0.000000000
- 7 0.6517006189 0.000000000
- 8 0.8956835190 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.7531947537E-01 2.000000000
- 2 0.2372566717 2.000000000
- 3 0.3412105066 0.000000000
- 4 0.4680432344 0.000000000
- 5 0.5818430436 0.000000000
- 6 0.8135219480 0.000000000
- 7 0.8855436646 0.000000000
- 8 0.9051797244 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3446824393E-01 2.000000000
- 2 0.2116750350 2.000000000
- 3 0.3721125726 0.000000000
- 4 0.3778221681 0.000000000
- 5 0.5534546608 0.000000000
- 6 0.6002194338 0.000000000
- 7 0.7799179050 0.000000000
- 8 0.8620673661 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1475959509 2.000000000
- 2 0.2010862217 2.000000000
- 3 0.2010863605 2.000000000
- 4 0.5084658199 0.000000000
- 5 0.5084686648 0.000000000
- 6 0.5539060120 0.000000000
- 7 0.7304111389 0.000000000
- 8 0.8039238242 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1357271743 2.000000000
- 2 0.3977058984E-01 2.000000000
- 3 0.5043366299 0.000000000
- 4 0.8026995413 0.000000000
- 5 0.8027011127 0.000000000
- 6 0.9011663338 0.000000000
- 7 0.9011680790 0.000000000
- 8 0.9998428808 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1082065996 2.000000000
- 2 0.6904019251E-01 2.000000000
- 3 0.5017251633 0.000000000
- 4 0.6516527442 0.000000000
- 5 0.7061939139 0.000000000
- 6 0.8369175043 0.000000000
- 7 0.8927785025 0.000000000
- 8 0.9266706968 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.2621309320E-01 2.000000000
- 2 0.1454053188 2.000000000
- 3 0.3677497477 0.000000000
- 4 0.5423571189 0.000000000
- 5 0.6114494131 0.000000000
- 6 0.6572284812 0.000000000
- 7 0.8229877714 0.000000000
- 8 0.9135360017 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8064904427E-01 2.000000000
- 2 0.1316047417 2.000000000
- 3 0.3477500943 0.000000000
- 4 0.3757617797 0.000000000
- 5 0.5779899525 0.000000000
- 6 0.7292748256 0.000000000
- 7 0.7673377990 0.000000000
- 8 0.7934971550 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5306377758E-01 2.000000000
- 2 0.1244441459 2.000000000
- 3 0.4731192453 0.000000000
- 4 0.4911071011 0.000000000
- 5 0.6000306018 0.000000000
- 6 0.7231339197 0.000000000
- 7 0.7874076696 0.000000000
- 8 0.9463107632 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5513580247E-01 2.000000000
- 2 0.1860579588 2.000000000
- 3 0.3159206142 0.000000000
- 4 0.4263751858 0.000000000
- 5 0.4923191036 0.000000000
- 6 0.6306617779 0.000000000
- 7 0.7895680136 0.000000000
- 8 0.8804093116 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1776798697 2.000000000
- 2 0.2005199224 2.000000000
- 3 0.2005201160 2.000000000
- 4 0.4129527781 0.000000000
- 5 0.4892035037 0.000000000
- 6 0.4892050985 0.000000000
- 7 0.8638563794 0.000000000
- 8 0.8638566728 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.6846737851E-01 2.000000000
- 2 -0.6846725526E-01 2.000000000
- 3 0.7607170721 0.000000000
- 4 0.7607180556 0.000000000
- 5 0.8595764971 0.000000000
- 6 0.8595766073 0.000000000
- 7 0.8595780039 0.000000000
- 8 0.8595781139 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4074323880E-01 2.000000000
- 2 -0.4074313207E-01 2.000000000
- 3 0.6818212238 0.000000000
- 4 0.6818212808 0.000000000
- 5 0.7834736172 0.000000000
- 6 0.7834737156 0.000000000
- 7 0.8055665653 0.000000000
- 8 0.8055679444 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3920680079E-01 2.000000000
- 2 0.3920693436E-01 2.000000000
- 3 0.4481243126 0.000000000
- 4 0.4481243579 0.000000000
- 5 0.6948242867 0.000000000
- 6 0.6948243156 0.000000000
- 7 0.8389850200 0.000000000
- 8 0.8389861360 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1197362593 2.000000000
- 2 0.1197364664 2.000000000
- 3 0.3080459816 0.000000000
- 4 0.3080461903 0.000000000
- 5 0.6624358984 0.000000000
- 6 0.6624359150 0.000000000
- 7 0.8817348423 0.000000000
- 8 0.8817370656 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1391060839E-01 2.000000000
- 2 0.1391073381E-01 2.000000000
- 3 0.5512976564 0.000000000
- 4 0.5512980155 0.000000000
- 5 0.6137065528 0.000000000
- 6 0.6137071814 0.000000000
- 7 0.8610836198 0.000000000
- 8 0.8610853671 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1131657165 2.000000000
- 2 0.1131659002 2.000000000
- 3 0.3507701247 0.000000000
- 4 0.3507701650 0.000000000
- 5 0.5536141140 0.000000000
- 6 0.5536146340 0.000000000
- 7 0.9075852552 0.000000000
- 8 0.9075872515 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1999150195 2.000000000
- 2 0.1999154051 2.000000000
- 3 0.2673495390 0.000000000
- 4 0.2673495600 0.000000000
- 5 0.4736486122 0.000000000
- 6 0.4736492482 0.000000000
- 7 0.9327219267 0.000000000
- 8 0.9327238728 0.000000000
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/EQATOMS.OUT b/test/examples/Be_opt/2-COA/coa_01/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/2-COA/coa_01/EVALCORE.OUT b/test/examples/Be_opt/2-COA/coa_01/EVALCORE.OUT
deleted file mode 100644
index 36d77aa499de793bdcdf38b495832089ff58722c..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.386233809
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.386233809
diff --git a/test/examples/Be_opt/2-COA/coa_01/EVALFV.OUT b/test/examples/Be_opt/2-COA/coa_01/EVALFV.OUT
deleted file mode 100644
index 86192b674b147bcf45954859a3c42e24591ba826..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/EVALSV.OUT b/test/examples/Be_opt/2-COA/coa_01/EVALSV.OUT
deleted file mode 100644
index 7672555aae23327df6ba8c735708eea262cc2351..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/EVECFV.OUT b/test/examples/Be_opt/2-COA/coa_01/EVECFV.OUT
deleted file mode 100644
index 58a314cd020ea1fcdb6d8bbbe381d4983eaa2f1d..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/EVECSV.OUT b/test/examples/Be_opt/2-COA/coa_01/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/INFO.OUT b/test/examples/Be_opt/2-COA/coa_01/INFO.OUT
deleted file mode 100644
index c8b5f0655fedc6d5d1db8bd3e3e5cca4fb7c70f2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:49:34 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.4120632697 0.0000000000 0.0000000000
- -2.2060316348 3.8209588579 0.0000000000
- 0.0000000000 0.0000000000 6.3225255364
-
- Reciprocal lattice vectors (cartesian) :
- 1.4240922950 0.8222000734 -0.0000000000
- 0.0000000000 1.6444001469 0.0000000000
- 0.0000000000 -0.0000000000 0.9937777667
-
- Unit cell volume : 106.5871095870
- Brillouin zone volume : 2.3272064925
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 25
- Total number of G-vectors : 3127
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 99
- Maximum number of plane-waves : 97
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.29784537
- _______________________________________________________________
- Fermi energy : 0.24422591
- Kinetic energy : 29.18018694
- Coulomb energy : -52.83526410
- Exchange energy : -5.34048072
- Correlation energy : -0.30228749
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116527
- valence : 4.00000000
- interstitial : 1.64858201
- charge in muffin-tin spheres :
- atom 1 Be : 3.17570900
- atom 2 Be : 3.17570900
- total charge in muffin-tins : 6.35141799
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03324092
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 1.68
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31400145
- _______________________________________________________________
- Fermi energy : 0.24391669
- Kinetic energy : 29.17505753
- Coulomb energy : -52.84543354
- Exchange energy : -5.34131567
- Correlation energy : -0.30230977
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116081
- valence : 4.00000000
- interstitial : 1.64939940
- charge in muffin-tin spheres :
- atom 1 Be : 3.17530030
- atom 2 Be : 3.17530030
- total charge in muffin-tins : 6.35060060
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03241170
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 2.91
-
- RMS change in effective potential (target) : 3.87765 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.161561E-01 ( 0.100000E-05)
- Charge distance (target) : 0.870670E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32707155
- _______________________________________________________________
- Fermi energy : 0.24365055
- Kinetic energy : 29.17072195
- Coulomb energy : -52.85348985
- Exchange energy : -5.34197633
- Correlation energy : -0.30232732
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115726
- valence : 4.00000000
- interstitial : 1.65007538
- charge in muffin-tin spheres :
- atom 1 Be : 3.17496231
- atom 2 Be : 3.17496231
- total charge in muffin-tins : 6.34992462
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03173937
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 4.12
-
- RMS change in effective potential (target) : 2.80240 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.130701E-01 ( 0.100000E-05)
- Charge distance (target) : 0.704627E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35853505
- _______________________________________________________________
- Fermi energy : 0.24281636
- Kinetic energy : 29.15812456
- Coulomb energy : -52.87090849
- Exchange energy : -5.34338486
- Correlation energy : -0.30236626
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114920
- valence : 4.00000000
- interstitial : 1.65184628
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407686
- atom 2 Be : 3.17407686
- total charge in muffin-tins : 6.34815372
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03011320
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 5.35
-
- RMS change in effective potential (target) : 0.122894E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.314635E-01 ( 0.100000E-05)
- Charge distance (target) : 0.168251E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35970214
- _______________________________________________________________
- Fermi energy : 0.24282993
- Kinetic energy : 29.15814635
- Coulomb energy : -52.87199744
- Exchange energy : -5.34348418
- Correlation energy : -0.30236686
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114880
- valence : 4.00000000
- interstitial : 1.65184071
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407965
- atom 2 Be : 3.17407965
- total charge in muffin-tins : 6.34815929
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009054
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 6.58
-
- RMS change in effective potential (target) : 0.315927E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.116709E-02 ( 0.100000E-05)
- Charge distance (target) : 0.345427E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35939520
- _______________________________________________________________
- Fermi energy : 0.24282974
- Kinetic energy : 29.15817800
- Coulomb energy : -52.87174560
- Exchange energy : -5.34346075
- Correlation energy : -0.30236685
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114890
- valence : 4.00000000
- interstitial : 1.65184550
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407725
- atom 2 Be : 3.17407725
- total charge in muffin-tins : 6.34815450
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009251
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 7.80
-
- RMS change in effective potential (target) : 0.269601E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.306937E-03 ( 0.100000E-05)
- Charge distance (target) : 0.509209E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35942861
- _______________________________________________________________
- Fermi energy : 0.24282935
- Kinetic energy : 29.15816993
- Coulomb energy : -52.87176871
- Exchange energy : -5.34346299
- Correlation energy : -0.30236683
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114889
- valence : 4.00000000
- interstitial : 1.65184433
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407783
- atom 2 Be : 3.17407783
- total charge in muffin-tins : 6.34815567
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009294
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 9.03
-
- RMS change in effective potential (target) : 0.181009E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.334043E-04 ( 0.100000E-05)
- Charge distance (target) : 0.597209E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35942580
- _______________________________________________________________
- Fermi energy : 0.24282940
- Kinetic energy : 29.15817087
- Coulomb energy : -52.87176701
- Exchange energy : -5.34346282
- Correlation energy : -0.30236684
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114889
- valence : 4.00000000
- interstitial : 1.65184449
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407776
- atom 2 Be : 3.17407776
- total charge in muffin-tins : 6.34815551
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009286
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 10.27
-
- RMS change in effective potential (target) : 0.990619E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.280814E-05 ( 0.100000E-05)
- Charge distance (target) : 0.909493E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35942605
- _______________________________________________________________
- Fermi energy : 0.24282939
- Kinetic energy : 29.15817075
- Coulomb energy : -52.87176714
- Exchange energy : -5.34346283
- Correlation energy : -0.30236683
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114889
- valence : 4.00000000
- interstitial : 1.65184447
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407777
- atom 2 Be : 3.17407777
- total charge in muffin-tins : 6.34815553
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009287
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 11.50
-
- RMS change in effective potential (target) : 0.887537E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.252420E-06 ( 0.100000E-05)
- Charge distance (target) : 0.129645E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35942602
- _______________________________________________________________
- Fermi energy : 0.24282939
- Kinetic energy : 29.15817077
- Coulomb energy : -52.87176712
- Exchange energy : -5.34346283
- Correlation energy : -0.30236683
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114889
- valence : 4.00000000
- interstitial : 1.65184447
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407777
- atom 2 Be : 3.17407777
- total charge in muffin-tins : 6.34815553
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009287
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
- Wall time (seconds) : 12.81
-
- RMS change in effective potential (target) : 0.872579E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.283964E-07 ( 0.100000E-05)
- Charge distance (target) : 0.162949E-08 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35942602
- _______________________________________________________________
- Fermi energy : 0.24282939
- Kinetic energy : 29.15817077
- Coulomb energy : -52.87176712
- Exchange energy : -5.34346283
- Correlation energy : -0.30236683
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114889
- valence : 4.00000000
- interstitial : 1.65184447
- charge in muffin-tin spheres :
- atom 1 Be : 3.17407777
- atom 2 Be : 3.17407777
- total charge in muffin-tins : 6.34815553
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03009287
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 21 0.3333 0.3333 0.5000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : 0.00000000 -0.00000000 0.00000000
- atom 2 Be : -0.00000000 0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 -0.00000000 0.00000000 core correction
- : 0.00000000 -0.00000000 0.00000000 IBS correction
- atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 0.00000000 0.00000000 core correction
- : 0.00000000 0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 12.86
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT b/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT
deleted file mode 100644
index 14087e75167c737fd22543cc565ca2dbcf94076e..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 93
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 84
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 83
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 87
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 89
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 85
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 87
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 84
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 82
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 86
diff --git a/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT b/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT
deleted file mode 100644
index 1df6c4449ddcc37d2c2a5db8c318c5fe9aa58d95..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.412063270 0.000000000 0.000000000
-vector a2 : -2.206031635 3.820958858 0.000000000
-vector a3 : 0.000000000 0.000000000 6.322525536
-
-Stored column-wise as a matrix :
- 4.412063270 -2.206031635 0.000000000
- 0.000000000 3.820958858 0.000000000
- 0.000000000 0.000000000 6.322525536
-
-Inverse of matrix :
- 0.2266513282 0.1308572059 -0.000000000
- 0.000000000 0.2617144118 0.000000000
- 0.000000000 -0.000000000 0.1581646439
-
-Unit cell volume : 106.5871096
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.424092295 0.8222000734 -0.000000000
-vector b2 : 0.000000000 1.644400147 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9937777667
-
-Stored column-wise as a matrix :
- 1.424092295 0.000000000 0.000000000
- 0.8222000734 1.644400147 -0.000000000
- -0.000000000 0.000000000 0.9937777667
-
-Inverse of matrix :
- 0.7022016786 0.000000000 -0.000000000
- -0.3511008393 0.6081244896 0.000000000
- 0.000000000 -0.000000000 1.006261192
-
-Brillouin zone volume : 2.327206492
diff --git a/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT b/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT
deleted file mode 100644
index fb97c002cfd34b1f2d3649940aad58f68035a014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2300000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2300000000
- l.o. = 1, l = 0, order = 2 : 0.2300000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2300000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2300000000
- l.o. = 1, l = 0, order = 2 : 0.2300000000
diff --git a/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT b/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT
deleted file mode 100644
index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT b/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT
deleted file mode 100644
index b9a653b218bc14868ac5254ae74724928b548557..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.877647226
- 2.802400657
- 0.1228938475E-01
- 0.3159268241E-02
- 0.2696005011E-03
- 0.1810087192E-04
- 0.9906191117E-06
- 0.8875366116E-07
- 0.8725788934E-07
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/STATE.OUT b/test/examples/Be_opt/2-COA/coa_01/STATE.OUT
deleted file mode 100644
index 0f11efe9461082313e60b9220b3c6ce7a2f95a09..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_01/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT
deleted file mode 100644
index 7c3704abc9ac831f2663bbc7a77cd443018e04db..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 16 13
- inverse operations : 22 19
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 17 14
- inverse operations : 23 20
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 1 -1 0
- -1 1 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 18 15
- inverse operations : 18 15
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 19 16
- inverse operations : 19 16
- spatial rotation and inverse (lattice coordinates):
- 0 1 0 0 1 0
- 1 0 0 1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 20 17
- inverse operations : 20 17
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 21 18
- inverse operations : 21 18
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 1 -1 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 22 19
- inverse operations : 16 13
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 23 20
- inverse operations : 17 14
- spatial rotation and inverse (lattice coordinates):
- 1 -1 0 0 1 0
- 1 0 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 24 22
- inverse operations : 24 22
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4412063292E-07 2.547305880 3.161262768 0.4412063292E-07 2.547305880 3.161262768
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT
deleted file mode 100644
index a8974b3e11b2b987608c105f7039e3b6255d9d66..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMLAT.OUT
+++ /dev/null
@@ -1,121 +0,0 @@
- 24 : nsymlat
-
- 1
- 1 0 0
- 0 1 0
- 0 0 1
-
- 2
- -1 0 0
- -1 1 0
- 0 0 1
-
- 3
- -1 0 0
- 0 -1 0
- 0 0 -1
-
- 4
- -1 0 0
- 0 -1 0
- 0 0 1
-
- 5
- -1 1 0
- -1 0 0
- 0 0 -1
-
- 6
- -1 1 0
- -1 0 0
- 0 0 1
-
- 7
- -1 1 0
- 0 1 0
- 0 0 -1
-
- 8
- -1 1 0
- 0 1 0
- 0 0 1
-
- 9
- 0 -1 0
- -1 0 0
- 0 0 -1
-
- 10
- 0 -1 0
- -1 0 0
- 0 0 1
-
- 11
- 0 -1 0
- 1 -1 0
- 0 0 -1
-
- 12
- 0 -1 0
- 1 -1 0
- 0 0 1
-
- 13
- 0 1 0
- -1 1 0
- 0 0 -1
-
- 14
- 0 1 0
- -1 1 0
- 0 0 1
-
- 15
- 0 1 0
- 1 0 0
- 0 0 -1
-
- 16
- 0 1 0
- 1 0 0
- 0 0 1
-
- 17
- 1 -1 0
- 0 -1 0
- 0 0 -1
-
- 18
- 1 -1 0
- 0 -1 0
- 0 0 1
-
- 19
- 1 -1 0
- 1 0 0
- 0 0 -1
-
- 20
- 1 -1 0
- 1 0 0
- 0 0 1
-
- 21
- 1 0 0
- 0 1 0
- 0 0 -1
-
- 22
- -1 0 0
- -1 1 0
- 0 0 -1
-
- 23
- 1 0 0
- 1 -1 0
- 0 0 -1
-
- 24
- 1 0 0
- 1 -1 0
- 0 0 1
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT
deleted file mode 100644
index 88ce00f46677abf5a2a3a7960a64c648f8edc0cf..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMMULT.OUT
+++ /dev/null
@@ -1,579 +0,0 @@
-
-The symmetry group contains spatial inversion symmetry
- (first and second group element and product below)
- 1 1 1
- 1 2 2
- 1 3 3
- 1 4 4
- 1 5 5
- 1 6 6
- 1 7 7
- 1 8 8
- 1 9 9
- 1 10 10
- 1 11 11
- 1 12 12
- 1 13 13
- 1 14 14
- 1 15 15
- 1 16 16
- 1 17 17
- 1 18 18
- 1 19 19
- 1 20 20
- 1 21 21
- 1 22 22
- 1 23 23
- 1 24 24
- 2 1 2
- 2 2 9
- 2 3 8
- 2 4 12
- 2 5 11
- 2 6 5
- 2 7 4
- 2 8 1
- 2 9 10
- 2 10 3
- 2 11 7
- 2 12 6
- 2 13 18
- 2 14 23
- 2 15 22
- 2 16 15
- 2 17 14
- 2 18 21
- 2 19 20
- 2 20 13
- 2 21 24
- 2 22 17
- 2 23 16
- 2 24 19
- 3 1 3
- 3 2 8
- 3 3 9
- 3 4 11
- 3 5 12
- 3 6 4
- 3 7 5
- 3 8 10
- 3 9 1
- 3 10 2
- 3 11 6
- 3 12 7
- 3 13 19
- 3 14 22
- 3 15 23
- 3 16 14
- 3 17 15
- 3 18 20
- 3 19 21
- 3 20 24
- 3 21 13
- 3 22 16
- 3 23 17
- 3 24 18
- 4 1 4
- 4 2 7
- 4 3 6
- 4 4 1
- 4 5 10
- 4 6 3
- 4 7 2
- 4 8 12
- 4 9 11
- 4 10 5
- 4 11 9
- 4 12 8
- 4 13 16
- 4 14 21
- 4 15 20
- 4 16 13
- 4 17 24
- 4 18 23
- 4 19 22
- 4 20 15
- 4 21 14
- 4 22 19
- 4 23 18
- 4 24 17
- 5 1 5
- 5 2 6
- 5 3 7
- 5 4 10
- 5 5 1
- 5 6 2
- 5 7 3
- 5 8 11
- 5 9 12
- 5 10 4
- 5 11 8
- 5 12 9
- 5 13 17
- 5 14 20
- 5 15 21
- 5 16 24
- 5 17 13
- 5 18 22
- 5 19 23
- 5 20 14
- 5 21 15
- 5 22 18
- 5 23 19
- 5 24 16
- 6 1 6
- 6 2 12
- 6 3 11
- 6 4 9
- 6 5 8
- 6 6 1
- 6 7 10
- 6 8 5
- 6 9 4
- 6 10 7
- 6 11 3
- 6 12 2
- 6 13 22
- 6 14 19
- 6 15 18
- 6 16 21
- 6 17 20
- 6 18 15
- 6 19 14
- 6 20 17
- 6 21 16
- 6 22 13
- 6 23 24
- 6 24 23
- 7 1 7
- 7 2 11
- 7 3 12
- 7 4 8
- 7 5 9
- 7 6 10
- 7 7 1
- 7 8 4
- 7 9 5
- 7 10 6
- 7 11 2
- 7 12 3
- 7 13 23
- 7 14 18
- 7 15 19
- 7 16 20
- 7 17 21
- 7 18 14
- 7 19 15
- 7 20 16
- 7 21 17
- 7 22 24
- 7 23 13
- 7 24 22
- 8 1 8
- 8 2 1
- 8 3 10
- 8 4 7
- 8 5 6
- 8 6 12
- 8 7 11
- 8 8 3
- 8 9 2
- 8 10 9
- 8 11 5
- 8 12 4
- 8 13 20
- 8 14 17
- 8 15 16
- 8 16 23
- 8 17 22
- 8 18 13
- 8 19 24
- 8 20 19
- 8 21 18
- 8 22 15
- 8 23 14
- 8 24 21
- 9 1 9
- 9 2 10
- 9 3 1
- 9 4 6
- 9 5 7
- 9 6 11
- 9 7 12
- 9 8 2
- 9 9 3
- 9 10 8
- 9 11 4
- 9 12 5
- 9 13 21
- 9 14 16
- 9 15 17
- 9 16 22
- 9 17 23
- 9 18 24
- 9 19 13
- 9 20 18
- 9 21 19
- 9 22 14
- 9 23 15
- 9 24 20
- 10 1 10
- 10 2 3
- 10 3 2
- 10 4 5
- 10 5 4
- 10 6 7
- 10 7 6
- 10 8 9
- 10 9 8
- 10 10 1
- 10 11 12
- 10 12 11
- 10 13 24
- 10 14 15
- 10 15 14
- 10 16 17
- 10 17 16
- 10 18 19
- 10 19 18
- 10 20 21
- 10 21 20
- 10 22 23
- 10 23 22
- 10 24 13
- 11 1 11
- 11 2 5
- 11 3 4
- 11 4 3
- 11 5 2
- 11 6 9
- 11 7 8
- 11 8 7
- 11 9 6
- 11 10 12
- 11 11 1
- 11 12 10
- 11 13 14
- 11 14 13
- 11 15 24
- 11 16 19
- 11 17 18
- 11 18 17
- 11 19 16
- 11 20 23
- 11 21 22
- 11 22 21
- 11 23 20
- 11 24 15
- 12 1 12
- 12 2 4
- 12 3 5
- 12 4 2
- 12 5 3
- 12 6 8
- 12 7 9
- 12 8 6
- 12 9 7
- 12 10 11
- 12 11 10
- 12 12 1
- 12 13 15
- 12 14 24
- 12 15 13
- 12 16 18
- 12 17 19
- 12 18 16
- 12 19 17
- 12 20 22
- 12 21 23
- 12 22 20
- 12 23 21
- 12 24 14
- 13 1 13
- 13 2 20
- 13 3 21
- 13 4 22
- 13 5 23
- 13 6 16
- 13 7 17
- 13 8 18
- 13 9 19
- 13 10 24
- 13 11 14
- 13 12 15
- 13 13 1
- 13 14 11
- 13 15 12
- 13 16 6
- 13 17 7
- 13 18 8
- 13 19 9
- 13 20 2
- 13 21 3
- 13 22 4
- 13 23 5
- 13 24 10
- 14 1 14
- 14 2 23
- 14 3 22
- 14 4 21
- 14 5 20
- 14 6 19
- 14 7 18
- 14 8 17
- 14 9 16
- 14 10 15
- 14 11 13
- 14 12 24
- 14 13 11
- 14 14 1
- 14 15 10
- 14 16 9
- 14 17 8
- 14 18 7
- 14 19 6
- 14 20 5
- 14 21 4
- 14 22 3
- 14 23 2
- 14 24 12
- 15 1 15
- 15 2 22
- 15 3 23
- 15 4 20
- 15 5 21
- 15 6 18
- 15 7 19
- 15 8 16
- 15 9 17
- 15 10 14
- 15 11 24
- 15 12 13
- 15 13 12
- 15 14 10
- 15 15 1
- 15 16 8
- 15 17 9
- 15 18 6
- 15 19 7
- 15 20 4
- 15 21 5
- 15 22 2
- 15 23 3
- 15 24 11
- 16 1 16
- 16 2 15
- 16 3 14
- 16 4 19
- 16 5 18
- 16 6 13
- 16 7 24
- 16 8 23
- 16 9 22
- 16 10 17
- 16 11 21
- 16 12 20
- 16 13 4
- 16 14 9
- 16 15 8
- 16 16 3
- 16 17 2
- 16 18 12
- 16 19 11
- 16 20 7
- 16 21 6
- 16 22 1
- 16 23 10
- 16 24 5
- 17 1 17
- 17 2 14
- 17 3 15
- 17 4 18
- 17 5 19
- 17 6 24
- 17 7 13
- 17 8 22
- 17 9 23
- 17 10 16
- 17 11 20
- 17 12 21
- 17 13 5
- 17 14 8
- 17 15 9
- 17 16 2
- 17 17 3
- 17 18 11
- 17 19 12
- 17 20 6
- 17 21 7
- 17 22 10
- 17 23 1
- 17 24 4
- 18 1 18
- 18 2 13
- 18 3 24
- 18 4 17
- 18 5 16
- 18 6 15
- 18 7 14
- 18 8 21
- 18 9 20
- 18 10 19
- 18 11 23
- 18 12 22
- 18 13 2
- 18 14 7
- 18 15 6
- 18 16 5
- 18 17 4
- 18 18 1
- 18 19 10
- 18 20 9
- 18 21 8
- 18 22 12
- 18 23 11
- 18 24 3
- 19 1 19
- 19 2 24
- 19 3 13
- 19 4 16
- 19 5 17
- 19 6 14
- 19 7 15
- 19 8 20
- 19 9 21
- 19 10 18
- 19 11 22
- 19 12 23
- 19 13 3
- 19 14 6
- 19 15 7
- 19 16 4
- 19 17 5
- 19 18 10
- 19 19 1
- 19 20 8
- 19 21 9
- 19 22 11
- 19 23 12
- 19 24 2
- 20 1 20
- 20 2 19
- 20 3 18
- 20 4 15
- 20 5 14
- 20 6 23
- 20 7 22
- 20 8 13
- 20 9 24
- 20 10 21
- 20 11 17
- 20 12 16
- 20 13 8
- 20 14 5
- 20 15 4
- 20 16 12
- 20 17 11
- 20 18 3
- 20 19 2
- 20 20 1
- 20 21 10
- 20 22 7
- 20 23 6
- 20 24 9
- 21 1 21
- 21 2 18
- 21 3 19
- 21 4 14
- 21 5 15
- 21 6 22
- 21 7 23
- 21 8 24
- 21 9 13
- 21 10 20
- 21 11 16
- 21 12 17
- 21 13 9
- 21 14 4
- 21 15 5
- 21 16 11
- 21 17 12
- 21 18 2
- 21 19 3
- 21 20 10
- 21 21 1
- 21 22 6
- 21 23 7
- 21 24 8
- 22 1 22
- 22 2 17
- 22 3 16
- 22 4 13
- 22 5 24
- 22 6 21
- 22 7 20
- 22 8 15
- 22 9 14
- 22 10 23
- 22 11 19
- 22 12 18
- 22 13 6
- 22 14 3
- 22 15 2
- 22 16 1
- 22 17 10
- 22 18 5
- 22 19 4
- 22 20 12
- 22 21 11
- 22 22 9
- 22 23 8
- 22 24 7
- 23 1 23
- 23 2 16
- 23 3 17
- 23 4 24
- 23 5 13
- 23 6 20
- 23 7 21
- 23 8 14
- 23 9 15
- 23 10 22
- 23 11 18
- 23 12 19
- 23 13 7
- 23 14 2
- 23 15 3
- 23 16 10
- 23 17 1
- 23 18 4
- 23 19 5
- 23 20 11
- 23 21 12
- 23 22 8
- 23 23 9
- 23 24 6
- 24 1 24
- 24 2 21
- 24 3 20
- 24 4 23
- 24 5 22
- 24 6 17
- 24 7 16
- 24 8 19
- 24 9 18
- 24 10 13
- 24 11 15
- 24 12 14
- 24 13 10
- 24 14 12
- 24 15 11
- 24 16 7
- 24 17 6
- 24 18 9
- 24 19 8
- 24 20 3
- 24 21 2
- 24 22 5
- 24 23 4
- 24 24 1
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT
deleted file mode 100644
index c0d3a5602927ec6d897a6033f57ec6c940b8f9e6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMSITE.OUT
+++ /dev/null
@@ -1,250 +0,0 @@
-
-(rotation matrices are in lattice coordinates)
-
-
-Species : 1 (Be), atom : 1
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-
-Species : 1 (Be), atom : 2
- 12 : nsymsite
-
- Site symmetry : 1
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 2
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 3
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 4
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 5
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 6
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 7
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 8
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 9
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 10
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 11
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
- Site symmetry : 12
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT b/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT
deleted file mode 100644
index c2e4d7ab290a87671a7dec2345747cba8a325825..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/SYMT2.OUT
+++ /dev/null
@@ -1,57 +0,0 @@
-
-(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
- with respect to Cartesian coordinates)
-
- Upper limit for number of independent components : 2
-
- ( e_22 0 0 )
- ( 0 e_22 0 )
- ( 0 0 e_33 )
-
-(symmetrization matrices are in Cartesian coordinates)
-
-(1, 1)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 2)-component ; zero contribution
- -0.00000000 -0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(1, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 1)-component ; zero contribution
- -0.00000000 0.00000000 0.00000000
- -0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 2)-component
- 0.50000000 0.00000000 0.00000000
- 0.00000000 0.50000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(2, 3)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 -0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 1)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
-
-(3, 2)-component ; zero contribution
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 -0.00000000 0.00000000
-
-(3, 3)-component
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 0.00000000
- 0.00000000 0.00000000 1.00000000
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT b/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT
deleted file mode 100644
index cf569c4c003ab25a35fa49db119e45275dd01aa3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/TOTENERGY.OUT
+++ /dev/null
@@ -1,12 +0,0 @@
- -29.2978453719
- -29.3140014471
- -29.3270715537
- -29.3585350482
- -29.3597021398
- -29.3593952027
- -29.3594286069
- -29.3594257988
- -29.3594260512
- -29.3594260228
- -29.3594260229
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/atoms.xml b/test/examples/Be_opt/2-COA/coa_01/atoms.xml
deleted file mode 100644
index 34e4acc71c37234dca30ce2570a08bcc24d343d2..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/atoms.xml
+++ /dev/null
@@ -1,11 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/coa_01.xml b/test/examples/Be_opt/2-COA/coa_01/coa_01.xml
deleted file mode 100644
index d646aecba75a6ec08306be250e54f3293c5b56cb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/coa_01.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0260612255010069 0.0000000000000000 0.0000000000000000
- -0.5130306127505034 0.8885950832389997 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4703547759078772
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/geometry.xml b/test/examples/Be_opt/2-COA/coa_01/geometry.xml
deleted file mode 100644
index 77b2adbb9388e7e94df9aa5662316b479c6f7251..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/geometry.xml
+++ /dev/null
@@ -1,15 +0,0 @@
-
-
- Be: Lattice optimization
-
-
- 4.412063270 0.000000000 0.000000000
- -2.206031635 3.820958858 0.000000000
- 0.000000000 0.000000000 6.322525536
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/info.xml b/test/examples/Be_opt/2-COA/coa_01/info.xml
deleted file mode 100644
index 60764cbed8fe7fd1e13e06424fc274de6c8e3c19..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/info.xml
+++ /dev/null
@@ -1,124 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- 4.412063270 0.000000000 0.000000000
- -2.206031635 3.820958858 0.000000000
- 0.000000000 0.000000000 6.322525536
- 1.424092295 0.8222000734 -0.000000000
- 0.000000000 1.644400147 0.000000000
- 0.000000000 -0.000000000 0.9937777667
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/input.xml b/test/examples/Be_opt/2-COA/coa_01/input.xml
deleted file mode 100644
index d646aecba75a6ec08306be250e54f3293c5b56cb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_01/input.xml
+++ /dev/null
@@ -1,26 +0,0 @@
-
-
-
- Be: Lattice optimization
-
-
-
-
- 1.0260612255010069 0.0000000000000000 0.0000000000000000
- -0.5130306127505034 0.8885950832389997 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 1.4703547759078772
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_01/output.screen b/test/examples/Be_opt/2-COA/coa_01/output.screen
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/test/examples/Be_opt/2-COA/coa_02/BONDLENGTH.OUT b/test/examples/Be_opt/2-COA/coa_02/BONDLENGTH.OUT
deleted file mode 100644
index 3e9a3b9bc9f9930d66c44b75aa5625c7994a7ba9..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/BONDLENGTH.OUT
+++ /dev/null
@@ -1,8 +0,0 @@
-
-Distance between is = 1 (Be), ia = 1 and
- is = 1 (Be), ia = 1 : 0.000000000
- is = 1 (Be), ia = 2 : 4.085952212
-
-Distance between is = 1 (Be), ia = 2 and
- is = 1 (Be), ia = 1 : 4.085952212
- is = 1 (Be), ia = 2 : 0.000000000
diff --git a/test/examples/Be_opt/2-COA/coa_02/Be.xml b/test/examples/Be_opt/2-COA/coa_02/Be.xml
deleted file mode 100644
index 8c858364dccbe0ca4335ae9436edd310da6f74fd..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/Be.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/Be_scf.xml b/test/examples/Be_opt/2-COA/coa_02/Be_scf.xml
deleted file mode 100644
index bf04da0d8b49daee6a8dc7cd94488b610e12d380..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/Be_scf.xml
+++ /dev/null
@@ -1,23 +0,0 @@
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/DFSCFMAX.OUT b/test/examples/Be_opt/2-COA/coa_02/DFSCFMAX.OUT
deleted file mode 100644
index 3d331a6989ec3e742e6b5fc8fd2d09985ccbe0e3..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/DFSCFMAX.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
- 0.00000000000
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/EFERMI.OUT b/test/examples/Be_opt/2-COA/coa_02/EFERMI.OUT
deleted file mode 100644
index e247980a9a2ccee7d4178cd437a97727c87e707f..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/EFERMI.OUT
+++ /dev/null
@@ -1 +0,0 @@
- 0.2352321939
diff --git a/test/examples/Be_opt/2-COA/coa_02/EIGVAL.OUT b/test/examples/Be_opt/2-COA/coa_02/EIGVAL.OUT
deleted file mode 100644
index 3d849504697c88b06965470213d40f8f8929cf21..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/EIGVAL.OUT
+++ /dev/null
@@ -1,254 +0,0 @@
- 21 : nkpt
- 8 : nstsv
-
- 1 0.000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1582177297 2.000000000
- 2 0.1210526075 2.000000000
- 3 0.3453578026 0.000000000
- 4 0.7972581411 0.000000000
- 5 0.7972599947 0.000000000
- 6 0.9182978927 0.000000000
- 7 0.9183002387 0.000000000
- 8 1.088674272 0.000000000
-
-
- 2 0.1666666667 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1302938230 2.000000000
- 2 0.1574885979 2.000000000
- 3 0.3463302198 0.000000000
- 4 0.6358893359 0.000000000
- 5 0.6945841995 0.000000000
- 6 0.9281313797 0.000000000
- 7 0.9625721577 0.000000000
- 8 0.9704312620 0.000000000
-
-
- 3 0.3333333333 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4654184385E-01 2.000000000
- 2 0.2649556852 0.000000000
- 3 0.2767216076 0.000000000
- 4 0.5041262280 0.000000000
- 5 0.5969331758 0.000000000
- 6 0.7071621946 0.000000000
- 7 0.7763378984 0.000000000
- 8 0.9195246890 0.000000000
-
-
- 4 0.5000000000 0.000000000 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.6477494461E-01 2.000000000
- 2 0.1322867455 2.000000000
- 3 0.3987380989 0.000000000
- 4 0.5097900698 0.000000000
- 5 0.5401293310 0.000000000
- 6 0.5626627252 0.000000000
- 7 0.6471119103 0.000000000
- 8 0.8932838256 0.000000000
-
-
- 5 0.1666666667 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.7414384215E-01 2.000000000
- 2 0.2296594738 2.000000000
- 3 0.3357192087 0.000000000
- 4 0.4784911064 0.000000000
- 5 0.5839327931 0.000000000
- 6 0.8153483209 0.000000000
- 7 0.8819144435 0.000000000
- 8 0.9014146443 0.000000000
-
-
- 6 0.3333333333 0.1666666667 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3721445465E-01 2.000000000
- 2 0.2160010361 2.000000000
- 3 0.3673006655 0.000000000
- 4 0.3842974837 0.000000000
- 5 0.5437594811 0.000000000
- 6 0.5983520165 0.000000000
- 7 0.7737411604 0.000000000
- 8 0.8565577726 0.000000000
-
-
- 7 0.3333333333 0.3333333333 0.000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1521613737 2.000000000
- 2 0.2061024378 2.000000000
- 3 0.2061026947 2.000000000
- 4 0.5067390123 0.000000000
- 5 0.5067400375 0.000000000
- 6 0.5418131958 0.000000000
- 7 0.7234894349 0.000000000
- 8 0.7960967816 0.000000000
-
-
- 8 0.000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1364648901 2.000000000
- 2 0.3350086428E-01 2.000000000
- 3 0.4841061475 0.000000000
- 4 0.8187681371 0.000000000
- 5 0.8187700265 0.000000000
- 6 0.9133811231 0.000000000
- 7 0.9133831585 0.000000000
- 8 0.9805842545 0.000000000
-
-
- 9 0.1666666667 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.1085048085 2.000000000
- 2 0.6342676634E-01 2.000000000
- 3 0.4864145500 0.000000000
- 4 0.6598044727 0.000000000
- 5 0.7206184974 0.000000000
- 6 0.8423938940 0.000000000
- 7 0.9002858868 0.000000000
- 8 0.9292873715 0.000000000
-
-
- 10 0.3333333333 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.2525211252E-01 2.000000000
- 2 0.1422925339 2.000000000
- 3 0.3713550174 0.000000000
- 4 0.5385957881 0.000000000
- 5 0.6243361716 0.000000000
- 6 0.6489919338 0.000000000
- 7 0.8275438474 0.000000000
- 8 0.9028884356 0.000000000
-
-
- 11 0.5000000000 0.000000000 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.8276882431E-01 2.000000000
- 2 0.1343809723 2.000000000
- 3 0.3476817934 0.000000000
- 4 0.3734482102 0.000000000
- 5 0.5903373387 0.000000000
- 6 0.7163499161 0.000000000
- 7 0.7573963772 0.000000000
- 8 0.7973038550 0.000000000
-
-
- 12 0.1666666667 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.5249633321E-01 2.000000000
- 2 0.1202371702 2.000000000
- 3 0.4703684755 0.000000000
- 4 0.5004933846 0.000000000
- 5 0.5974889729 0.000000000
- 6 0.7279672759 0.000000000
- 7 0.7862762788 0.000000000
- 8 0.9389599077 0.000000000
-
-
- 13 0.3333333333 0.1666666667 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.5729433061E-01 2.000000000
- 2 0.1872633930 2.000000000
- 3 0.3185945718 0.000000000
- 4 0.4295329680 0.000000000
- 5 0.4924562503 0.000000000
- 6 0.6303653240 0.000000000
- 7 0.7797525579 0.000000000
- 8 0.8679781715 0.000000000
-
-
- 14 0.3333333333 0.3333333333 0.2500000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1812783391 2.000000000
- 2 0.2049981794 2.000000000
- 3 0.2049983914 2.000000000
- 4 0.4084311901 0.000000000
- 5 0.4905643582 0.000000000
- 6 0.4905651029 0.000000000
- 7 0.8511985004 0.000000000
- 8 0.8511986818 0.000000000
-
-
- 15 0.000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.7124731412E-01 2.000000000
- 2 -0.7124715049E-01 2.000000000
- 3 0.7336523477 0.000000000
- 4 0.7336524632 0.000000000
- 5 0.8728387473 0.000000000
- 6 0.8728391396 0.000000000
- 7 0.8728405706 0.000000000
- 8 0.8728409631 0.000000000
-
-
- 16 0.1666666667 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 -0.4301406490E-01 2.000000000
- 2 -0.4301389245E-01 2.000000000
- 3 0.6813054419 0.000000000
- 4 0.6813056867 0.000000000
- 5 0.7917899524 0.000000000
- 6 0.7917900945 0.000000000
- 7 0.7950392642 0.000000000
- 8 0.7950396306 0.000000000
-
-
- 17 0.3333333333 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.3845281965E-01 2.000000000
- 2 0.3845299565E-01 2.000000000
- 3 0.4521508334 0.000000000
- 4 0.4521510866 0.000000000
- 5 0.7046831294 0.000000000
- 6 0.7046834736 0.000000000
- 7 0.8228264271 0.000000000
- 8 0.8228266269 0.000000000
-
-
- 18 0.5000000000 0.000000000 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1208536846 2.000000000
- 2 0.1208538507 2.000000000
- 3 0.3097372668 0.000000000
- 4 0.3097375481 0.000000000
- 5 0.6717235030 0.000000000
- 6 0.6717238441 0.000000000
- 7 0.8725713677 0.000000000
- 8 0.8725720165 0.000000000
-
-
- 19 0.1666666667 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1265631941E-01 2.000000000
- 2 0.1265649418E-01 2.000000000
- 3 0.5579536951 0.000000000
- 4 0.5579537834 0.000000000
- 5 0.6176491389 0.000000000
- 6 0.6176496926 0.000000000
- 7 0.8426467483 0.000000000
- 8 0.8426470556 0.000000000
-
-
- 20 0.3333333333 0.1666666667 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.1139666888 2.000000000
- 2 0.1139668593 2.000000000
- 3 0.3538537397 0.000000000
- 4 0.3538539430 0.000000000
- 5 0.5591546328 0.000000000
- 6 0.5591551153 0.000000000
- 7 0.8893972717 0.000000000
- 8 0.8893976980 0.000000000
-
-
- 21 0.3333333333 0.3333333333 0.5000000000 : k-point, vkl
- (state, eigenvalue and occupancy below)
- 1 0.2038495305 2.000000000
- 2 0.2038496857 2.000000000
- 3 0.2680065722 0.000000000
- 4 0.2680067333 0.000000000
- 5 0.4773740085 0.000000000
- 6 0.4773745549 0.000000000
- 7 0.9141699924 0.000000000
- 8 0.9141704391 0.000000000
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/EQATOMS.OUT b/test/examples/Be_opt/2-COA/coa_02/EQATOMS.OUT
deleted file mode 100644
index c2bf160c2d92ac9e14eec89e4466203c2d7bc1eb..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/EQATOMS.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be)
- atom 1 is equivalent to atom(s)
- 1 2
- atom 2 is equivalent to atom(s)
- 1 2
diff --git a/test/examples/Be_opt/2-COA/coa_02/EVALCORE.OUT b/test/examples/Be_opt/2-COA/coa_02/EVALCORE.OUT
deleted file mode 100644
index 85d1571165dab666fe50f899f3134a4e1ccdad79..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/EVALCORE.OUT
+++ /dev/null
@@ -1,6 +0,0 @@
-
-Species : 1 (Be), atom : 1
- n = 1, l = 0, k = 1 : -3.386292277
-
-Species : 1 (Be), atom : 2
- n = 1, l = 0, k = 1 : -3.386292277
diff --git a/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT
deleted file mode 100644
index 6a499cb36c1a3d1c6bed8586730ffdc20189d5c8..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/EVALFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT
deleted file mode 100644
index 2c5574d3c25e8ba131b3f73d762f9f5f95982d3e..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/EVALSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT
deleted file mode 100644
index 0b9ad7f9e486b538e6c54dc724c423d3a755a1bb..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/EVECFV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT b/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT
deleted file mode 100644
index 2c1384261ae839fd6bf1c3cd1e94409aa33a4781..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/EVECSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/INFO.OUT b/test/examples/Be_opt/2-COA/coa_02/INFO.OUT
deleted file mode 100644
index 2c6d35e8ec2634a24f2ed60b0d3f894235c88b01..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/INFO.OUT
+++ /dev/null
@@ -1,526 +0,0 @@
-================================================================================
-| EXCITING CARBON started =
-| version hash id: =
-| =
-| Date (DD-MM-YYYY) : 03-05-2018 =
-| Time (hh:mm:ss) : 10:49:47 =
-| =
-| All units are atomic (Hartree, Bohr, etc.) =
-================================================================================
-
-********************************************************************************
-| Structural optimisation starting from atomic densities *
-********************************************************************************
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Starting initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
- Lattice vectors (cartesian) :
- 4.3783399986 0.0000000000 0.0000000000
- -2.1891699993 3.7917536487 0.0000000000
- 0.0000000000 0.0000000000 6.4202965499
-
- Reciprocal lattice vectors (cartesian) :
- 1.4350610755 0.8285329018 -0.0000000000
- 0.0000000000 1.6570658037 0.0000000000
- 0.0000000000 -0.0000000000 0.9786440951
-
- Unit cell volume : 106.5871095870
- Brillouin zone volume : 2.3272064925
-
- Species : 1 (Be)
- parameters loaded from : Be.xml
- name : beryllium
- nuclear charge : -4.00000000
- electronic charge : 4.00000000
- atomic mass : 16428.20279000
- muffin-tin radius : 1.95000000
- # of radial points in muffin-tin : 250
-
- atomic positions (lattice) :
- 1 : 0.00000000 0.00000000 0.00000000
- 2 : 0.66666666 0.33333334 0.50000000
-
- Total number of atoms per unit cell : 2
-
- Spin treatment : spin-unpolarised
-
- Number of Bravais lattice symmetries : 24
- Number of crystal symmetries : 24
-
- k-point grid : 6 6 4
- Total number of k-points : 21
- k-point set is reduced with crystal symmetries
-
- R^MT_min * |G+k|_max (rgkmax) : 7.00000000
- Species with R^MT_min : 1 (Be)
- Maximum |G+k| for APW functions : 3.58974359
- Maximum |G| for potential and density : 12.00000000
-
- G-vector grid sizes : 18 18 25
- Total number of G-vectors : 3139
-
- Maximum angular momentum used for
- APW functions : 8
- computing H and O matrix elements : 8
- potential and density : 8
- inner part of muffin-tin : 2
-
- Total nuclear charge : -8.00000000
- Total electronic charge : 8.00000000
- Total core charge : 4.00000000
- Total valence charge : 4.00000000
-
- Number of empty states : 5
- Total number of valence states : 8
-
- Maximum Hamiltonian size : 99
- Maximum number of plane-waves : 97
- Total number of local-orbitals : 2
-
- Exchange-correlation type : 22
- PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
- Generalised gradient approximation (GGA)
-
- Smearing scheme : Gaussian
- Smearing width : 0.00100000
-
- Using multisecant Broyden potential mixing
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Ending initialization +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-
-********************************************************************************
-| Groundstate module started *
-********************************************************************************
- Output level for this task is set to normal
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop started +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Density and potential initialised from atomic data
-
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 1 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.29528550
- _______________________________________________________________
- Fermi energy : 0.23679590
- Kinetic energy : 29.17692335
- Coulomb energy : -52.83023825
- Exchange energy : -5.33959843
- Correlation energy : -0.30237216
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116478
- valence : 4.00000000
- interstitial : 1.65518684
- charge in muffin-tin spheres :
- atom 1 Be : 3.17240658
- atom 2 Be : 3.17240658
- total charge in muffin-tins : 6.34481316
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03523893
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 1.76
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 2 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.31247541
- _______________________________________________________________
- Fermi energy : 0.23644082
- Kinetic energy : 29.17116564
- Coulomb energy : -52.84076794
- Exchange energy : -5.34048297
- Correlation energy : -0.30239014
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00116015
- valence : 4.00000000
- interstitial : 1.65584873
- charge in muffin-tin spheres :
- atom 1 Be : 3.17207564
- atom 2 Be : 3.17207564
- total charge in muffin-tins : 6.34415127
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03525380
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 2.98
-
- RMS change in effective potential (target) : 3.87585 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.171899E-01 ( 0.100000E-05)
- Charge distance (target) : 0.804364E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 3 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.32635391
- _______________________________________________________________
- Fermi energy : 0.23613818
- Kinetic energy : 29.16633391
- Coulomb energy : -52.84910150
- Exchange energy : -5.34118202
- Correlation energy : -0.30240430
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00115647
- valence : 4.00000000
- interstitial : 1.65639884
- charge in muffin-tin spheres :
- atom 1 Be : 3.17180058
- atom 2 Be : 3.17180058
- total charge in muffin-tins : 6.34360116
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03526592
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 4.20
-
- RMS change in effective potential (target) : 2.80063 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.138785E-01 ( 0.100000E-05)
- Charge distance (target) : 0.651157E-03 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 4 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.35938625
- _______________________________________________________________
- Fermi energy : 0.23522246
- Kinetic energy : 29.15260921
- Coulomb energy : -52.86690634
- Exchange energy : -5.34265329
- Correlation energy : -0.30243583
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114820
- valence : 4.00000000
- interstitial : 1.65787211
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106395
- atom 2 Be : 3.17106395
- total charge in muffin-tins : 6.34212789
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529610
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 5.49
-
- RMS change in effective potential (target) : 0.128729E-01 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.330323E-01 ( 0.100000E-05)
- Charge distance (target) : 0.155845E-02 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 5 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36074149
- _______________________________________________________________
- Fermi energy : 0.23523212
- Kinetic energy : 29.15255684
- Coulomb energy : -52.86809880
- Exchange energy : -5.34276332
- Correlation energy : -0.30243621
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114775
- valence : 4.00000000
- interstitial : 1.65785612
- charge in muffin-tin spheres :
- atom 1 Be : 3.17107194
- atom 2 Be : 3.17107194
- total charge in muffin-tins : 6.34214388
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529617
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 6.68
-
- RMS change in effective potential (target) : 0.342351E-02 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.135524E-02 ( 0.100000E-05)
- Charge distance (target) : 0.312563E-04 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 6 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36039457
- _______________________________________________________________
- Fermi energy : 0.23523255
- Kinetic energy : 29.15260192
- Coulomb energy : -52.86782280
- Exchange energy : -5.34273746
- Correlation energy : -0.30243624
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114786
- valence : 4.00000000
- interstitial : 1.65786282
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106859
- atom 2 Be : 3.17106859
- total charge in muffin-tins : 6.34213718
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529623
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 7.90
-
- RMS change in effective potential (target) : 0.271796E-03 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.346914E-03 ( 0.100000E-05)
- Charge distance (target) : 0.472012E-05 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 7 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36042864
- _______________________________________________________________
- Fermi energy : 0.23523215
- Kinetic energy : 29.15259354
- Coulomb energy : -52.86784623
- Exchange energy : -5.34273973
- Correlation energy : -0.30243622
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114785
- valence : 4.00000000
- interstitial : 1.65786162
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106919
- atom 2 Be : 3.17106919
- total charge in muffin-tins : 6.34213838
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529621
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 9.13
-
- RMS change in effective potential (target) : 0.181501E-04 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.340699E-04 ( 0.100000E-05)
- Charge distance (target) : 0.641081E-06 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 8 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36042589
- _______________________________________________________________
- Fermi energy : 0.23523220
- Kinetic energy : 29.15259444
- Coulomb energy : -52.86784455
- Exchange energy : -5.34273956
- Correlation energy : -0.30243622
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114785
- valence : 4.00000000
- interstitial : 1.65786177
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106912
- atom 2 Be : 3.17106912
- total charge in muffin-tins : 6.34213823
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529621
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 10.37
-
- RMS change in effective potential (target) : 0.800701E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.275275E-05 ( 0.100000E-05)
- Charge distance (target) : 0.885110E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 9 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36042610
- _______________________________________________________________
- Fermi energy : 0.23523219
- Kinetic energy : 29.15259434
- Coulomb energy : -52.86784465
- Exchange energy : -5.34273957
- Correlation energy : -0.30243622
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114785
- valence : 4.00000000
- interstitial : 1.65786175
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106912
- atom 2 Be : 3.17106912
- total charge in muffin-tins : 6.34213825
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529621
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 11.59
-
- RMS change in effective potential (target) : 0.154447E-06 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.210909E-06 ( 0.100000E-05)
- Charge distance (target) : 0.114537E-07 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| SCF iteration number : 10 +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36042609
- _______________________________________________________________
- Fermi energy : 0.23523219
- Kinetic energy : 29.15259435
- Coulomb energy : -52.86784464
- Exchange energy : -5.34273957
- Correlation energy : -0.30243622
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114785
- valence : 4.00000000
- interstitial : 1.65786175
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106912
- atom 2 Be : 3.17106912
- total charge in muffin-tins : 6.34213825
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529621
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
- Wall time (seconds) : 12.80
-
- RMS change in effective potential (target) : 0.676288E-07 ( 0.100000E-05)
- Absolute change in total energy (target) : 0.170469E-07 ( 0.100000E-05)
- Charge distance (target) : 0.908197E-09 ( 0.100000E-04)
- Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Convergency criteria checked for the last 2 iterations +
-| Convergence targets achieved. Performing final SCF iteration +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Total energy : -29.36042607
- _______________________________________________________________
- Fermi energy : 0.23523219
- Kinetic energy : 29.15259435
- Coulomb energy : -52.86784464
- Exchange energy : -5.34273957
- Correlation energy : -0.30243622
-
- DOS at Fermi energy (states/Ha/cell) : 0.00000000
-
- Electron charges :
- core : 4.00000000
- core leakage : 0.00114785
- valence : 4.00000000
- interstitial : 1.65786175
- charge in muffin-tin spheres :
- atom 1 Be : 3.17106912
- atom 2 Be : 3.17106912
- total charge in muffin-tins : 6.34213825
- total charge : 8.00000000
-
- Estimated fundamental gap : 0.03529621
- valence-band maximum at 5 0.1667 0.1667 0.0000
- conduction-band minimum at 3 0.3333 0.0000 0.0000
-
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-| Self-consistent loop stopped +
-++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- STATE.OUT is written
-
---------------------------------------------------------------------------------
-| Writing atomic positions and forces -
---------------------------------------------------------------------------------
-
- Atomic positions (lattice) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.66666666 0.33333334 0.50000000
-
- Total atomic forces including IBS (cartesian) :
- atom 1 Be : 0.00000000 0.00000000 0.00000000
- atom 2 Be : 0.00000000 -0.00000000 0.00000000
-
- Atomic force components including IBS (cartesian) :
- atom 1 Be : -0.00000000 0.00000000 0.00000000 HF force
- : 0.00000000 0.00000000 0.00000000 core correction
- : -0.00000000 0.00000000 0.00000000 IBS correction
- atom 2 Be : 0.00000000 -0.00000000 0.00000000 HF force
- : -0.00000000 -0.00000000 0.00000000 core correction
- : 0.00000000 -0.00000000 0.00000000 IBS correction
-
-********************************************************************************
-| Groundstate module stopped *
-********************************************************************************
-
-********************************************************************************
-| Structure-optimization module started *
-********************************************************************************
- Output level for this task is set to normal
-
- Maximum displacement tau_BFGS is : 0.3000
- Maximum displacement tau_newton is : 0.2000
- Maximum force target reached already at the initial configuration
-
-********************************************************************************
-| Structure-optimization module stopped *
-********************************************************************************
-
- Total time spent (seconds) : 12.77
-
-================================================================================
-| EXCITING CARBON stopped =
-================================================================================
diff --git a/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT b/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT
deleted file mode 100644
index 2fc15093283a3174dd08e3a836d9c1046d261e84..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/KPOINTS.OUT
+++ /dev/null
@@ -1,22 +0,0 @@
- 21 : nkpt; k-point, vkl, wkpt, nmat below
- 1 0.000000000 0.000000000 0.000000000 0.6944444444E-02 99
- 2 0.1666666667 0.000000000 0.000000000 0.4166666667E-01 88
- 3 0.3333333333 0.000000000 0.000000000 0.4166666667E-01 86
- 4 0.5000000000 0.000000000 0.000000000 0.2083333333E-01 80
- 5 0.1666666667 0.1666666667 0.000000000 0.4166666667E-01 87
- 6 0.3333333333 0.1666666667 0.000000000 0.8333333333E-01 82
- 7 0.3333333333 0.3333333333 0.000000000 0.1388888889E-01 92
- 8 0.000000000 0.000000000 0.2500000000 0.1388888889E-01 93
- 9 0.1666666667 0.000000000 0.2500000000 0.8333333333E-01 88
- 10 0.3333333333 0.000000000 0.2500000000 0.8333333333E-01 85
- 11 0.5000000000 0.000000000 0.2500000000 0.4166666667E-01 80
- 12 0.1666666667 0.1666666667 0.2500000000 0.8333333333E-01 87
- 13 0.3333333333 0.1666666667 0.2500000000 0.1666666667 82
- 14 0.3333333333 0.3333333333 0.2500000000 0.2777777778E-01 83
- 15 0.000000000 0.000000000 0.5000000000 0.6944444444E-02 82
- 16 0.1666666667 0.000000000 0.5000000000 0.4166666667E-01 86
- 17 0.3333333333 0.000000000 0.5000000000 0.4166666667E-01 82
- 18 0.5000000000 0.000000000 0.5000000000 0.2083333333E-01 82
- 19 0.1666666667 0.1666666667 0.5000000000 0.4166666667E-01 82
- 20 0.3333333333 0.1666666667 0.5000000000 0.8333333333E-01 84
- 21 0.3333333333 0.3333333333 0.5000000000 0.1388888889E-01 92
diff --git a/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT b/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT
deleted file mode 100644
index cbee55d609b73b0b40686104d1e17fdf07bce14d..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/LATTICE.OUT
+++ /dev/null
@@ -1,41 +0,0 @@
-
-+----------------------------+
-| Real-space lattice vectors |
-+----------------------------+
-
-vector a1 : 4.378339999 0.000000000 0.000000000
-vector a2 : -2.189169999 3.791753649 0.000000000
-vector a3 : 0.000000000 0.000000000 6.420296550
-
-Stored column-wise as a matrix :
- 4.378339999 -2.189169999 0.000000000
- 0.000000000 3.791753649 0.000000000
- 0.000000000 0.000000000 6.420296550
-
-Inverse of matrix :
- 0.2283970638 0.1318651068 -0.000000000
- 0.000000000 0.2637302137 0.000000000
- 0.000000000 -0.000000000 0.1557560453
-
-Unit cell volume : 106.5871096
-
-
-+----------------------------------+
-| Reciprocal-space lattice vectors |
-+----------------------------------+
-
-vector b1 : 1.435061075 0.8285329018 -0.000000000
-vector b2 : 0.000000000 1.657065804 0.000000000
-vector b3 : 0.000000000 -0.000000000 0.9786440951
-
-Stored column-wise as a matrix :
- 1.435061075 0.000000000 0.000000000
- 0.8285329018 1.657065804 -0.000000000
- -0.000000000 0.000000000 0.9786440951
-
-Inverse of matrix :
- 0.6968344533 0.000000000 -0.000000000
- -0.3484172267 0.6034763362 0.000000000
- 0.000000000 -0.000000000 1.021821932
-
-Brillouin zone volume : 2.327206492
diff --git a/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT b/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT
deleted file mode 100644
index 7ea980c9b7adfd3bacae662b0a9ca9790dcc96f7..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/LINENGY.OUT
+++ /dev/null
@@ -1,46 +0,0 @@
-
-Species : 1 (Be), atom : 1
- APW functions :
- l = 0, order = 1 : 0.2325000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2325000000
- l.o. = 1, l = 0, order = 2 : 0.2325000000
-
-Species : 1 (Be), atom : 2
- APW functions :
- l = 0, order = 1 : 0.2325000000
- l = 1, order = 1 : 0.1500000000
- l = 1, order = 2 : 0.1500000000
- l = 2, order = 1 : 0.1500000000
- l = 2, order = 2 : 0.1500000000
- l = 3, order = 1 : 0.1500000000
- l = 3, order = 2 : 0.1500000000
- l = 4, order = 1 : 0.1500000000
- l = 4, order = 2 : 0.1500000000
- l = 5, order = 1 : 0.1500000000
- l = 5, order = 2 : 0.1500000000
- l = 6, order = 1 : 0.1500000000
- l = 6, order = 2 : 0.1500000000
- l = 7, order = 1 : 0.1500000000
- l = 7, order = 2 : 0.1500000000
- l = 8, order = 1 : 0.1500000000
- l = 8, order = 2 : 0.1500000000
- local-orbital functions :
- l.o. = 1, l = 0, order = 1 : 0.2325000000
- l.o. = 1, l = 0, order = 2 : 0.2325000000
diff --git a/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT b/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT
deleted file mode 100644
index e07bf9f43e0f4460a81c20fefce85d2377be9e04..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/OCCSV.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT b/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT
deleted file mode 100644
index 14486b081d94e9a01b31deb095275f5e4a2d1429..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/RMSDVEFF.OUT
+++ /dev/null
@@ -1,10 +0,0 @@
- 3.875854442
- 2.800633201
- 0.1287286939E-01
- 0.3423514528E-02
- 0.2717958587E-03
- 0.1815013539E-04
- 0.8007011144E-06
- 0.1544472471E-06
- 0.6762880254E-07
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/STATE.OUT b/test/examples/Be_opt/2-COA/coa_02/STATE.OUT
deleted file mode 100644
index 00d15d87758ef323162a3e94be03761a84c94a2b..0000000000000000000000000000000000000000
Binary files a/test/examples/Be_opt/2-COA/coa_02/STATE.OUT and /dev/null differ
diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT
deleted file mode 100644
index 949656a81e629d05842025fd1a7cb66732a3e014..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/SYMCRYS.OUT
+++ /dev/null
@@ -1,292 +0,0 @@
-
-(translation vectors and rotation matrices are in lattice coordinates)
-
- 24 : nsymcrys
-
-Crystal symmetry : 1
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 2
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 3
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 4
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 5
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- -1 1 0
- 0 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 6
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 7
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- -1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 8
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 9
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 0 -1 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 10
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 0 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 11
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 12
- spatial translation :
- 0.000000000 0.000000000 0.000000000
- spatial rotation :
- 1 0 0
- 1 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 13
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 14
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 15
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 16
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 17
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- -1 1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 18
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 19
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 0 1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 20
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 21
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 0 -1 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 22
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 23
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- 1 -1 0
- 1 0 0
- 0 0 1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
-
-Crystal symmetry : 24
- spatial translation :
- 0.3333333400 0.6666666600 0.5000000000
- spatial rotation :
- -1 0 0
- -1 1 0
- 0 0 -1
- global spin rotation :
- 1 0 0
- 0 1 0
- 0 0 1
diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT
deleted file mode 100644
index 4a0f2e80ee483a5d90ab7835a159eb92899c16a6..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/SYMGENR.OUT
+++ /dev/null
@@ -1,64 +0,0 @@
-
-Number of elements in symmetry group : 24
-Number of generators for symmetry group : 15
-
-generating element: 23 , number of elemnts in orbit: 6
- (orbit of generator below)
- 23 9 15 3 17 1
-
-generating element: 22 , number of elemnts in orbit: 6
- (orbit of generator below)
- 22 9 14 3 16 1
-
-generating element: 2 , number of elemnts in orbit: 6
- (orbit of generator below)
- 2 9 10 3 8 1
-
-generating element: 7 , number of elemnts in orbit: 2
- (orbit of generator below)
- 7 1
-
-generating element: 20 , number of elemnts in orbit: 2
- (orbit of generator below)
- 20 1
-
-generating element: 5 , number of elemnts in orbit: 2
- (orbit of generator below)
- 5 1
-
-generating element: 12 , number of elemnts in orbit: 2
- (orbit of generator below)
- 12 1
-
-generating element: 6 , number of elemnts in orbit: 2
- (orbit of generator below)
- 6 1
-
-generating element: 24 , number of elemnts in orbit: 2
- (orbit of generator below)
- 24 1
-
-generating element: 18 , number of elemnts in orbit: 2
- (orbit of generator below)
- 18 1
-
-generating element: 21 , number of elemnts in orbit: 2
- (orbit of generator below)
- 21 1
-
-generating element: 13 , number of elemnts in orbit: 2
- (orbit of generator below)
- 13 1
-
-generating element: 4 , number of elemnts in orbit: 2
- (orbit of generator below)
- 4 1
-
-generating element: 11 , number of elemnts in orbit: 2
- (orbit of generator below)
- 11 1
-
-generating element: 19 , number of elemnts in orbit: 2
- (orbit of generator below)
- 19 1
-
diff --git a/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT b/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT
deleted file mode 100644
index 861e775b25d2365b7ab12377534793161c95ef12..0000000000000000000000000000000000000000
--- a/test/examples/Be_opt/2-COA/coa_02/SYMINV.OUT
+++ /dev/null
@@ -1,553 +0,0 @@
- 24 : nsymcrys
-
-Crystal symmetry, Bravais symmetry : 1 1
- inverse operations : 1 1
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 2 5
- inverse operations : 8 11
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 3 6
- inverse operations : 9 12
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 0 -1 0
- -1 0 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 4 7
- inverse operations : 4 7
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 5 8
- inverse operations : 5 8
- spatial rotation and inverse (lattice coordinates):
- -1 1 0 -1 1 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 6 9
- inverse operations : 6 9
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 7 10
- inverse operations : 7 10
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 0 -1 0
- -1 0 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 -0.8660254076 0.000000000 0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 8 11
- inverse operations : 2 5
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 9 12
- inverse operations : 3 6
- spatial rotation and inverse (lattice coordinates):
- 0 -1 0 -1 1 0
- 1 -1 0 -1 0 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 -0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 10 21
- inverse operations : 10 21
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 11 23
- inverse operations : 11 23
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 12 24
- inverse operations : 12 24
- spatial rotation and inverse (lattice coordinates):
- 1 0 0 1 0 0
- 1 -1 0 1 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- 0.5000000000 0.8660254076 0.000000000 0.5000000000 0.8660254076 0.000000000
- 0.8660254000 -0.5000000000 0.000000000 0.8660254000 -0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 13 2
- inverse operations : 13 2
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- -1 1 0 -1 1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -0.5000000000 -0.8660254076 0.000000000 -0.5000000000 -0.8660254076 0.000000000
- -0.8660254000 0.5000000000 0.000000000 -0.8660254000 0.5000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4378340024E-07 2.527835740 3.210148275 0.4378340024E-07 2.527835740 3.210148275
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 14 3
- inverse operations : 14 3
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 -1 0 0 -1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inverse (Cartesian coordinates) :
- 0.4378340024E-07 2.527835740 3.210148275 0.4378340024E-07 2.527835740 3.210148275
- global spin rotation and inverse (lattice coordinates) :
- 1 0 0 1 0 0
- 0 1 0 0 1 0
- 0 0 1 0 0 1
- global spin rotation and inverse (Cartesian coordinates) :
- 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
- 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
-
-Crystal symmetry, Bravais symmetry : 15 4
- inverse operations : 15 4
- spatial rotation and inverse (lattice coordinates):
- -1 0 0 -1 0 0
- 0 -1 0 0 -1 0
- 0 0 1 0 0 1
- spatial rotation and inverse (Cartesian coordinates):
- -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000 0.000000000
- 0.000000000 -1.000000000 0.000000000 0.000000000 -1.000000000 0.000000000
- 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000
- spatial translation and inverse (lattice coordinates) :
- 0.3333333400 0.6666666600 0.5000000000 0.3333333400 0.6666666600 0.5000000000
- spatial translation and inver