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Commit 2016ebf5 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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deleted unnecessary files

parent b0119f62
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test/examples/Be_opt/1-VOL/vol_01/EIGVAL.OUT deleted 100644 → 0
View file @ b0119f62
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
test/examples/Be_opt/1-VOL/vol_01/EQATOMS.OUT deleted 100644 → 0
View file @ b0119f62
Species : 1 (Be)
atom 1 is equivalent to atom(s)
1 2
atom 2 is equivalent to atom(s)
1 2
test/examples/Be_opt/1-VOL/vol_01/EVALCORE.OUT deleted 100644 → 0
View file @ b0119f62
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
test/examples/Be_opt/1-VOL/vol_01/INFO.OUT deleted 100644 → 0
View file @ b0119f62
This diff is collapsed.
test/examples/Be_opt/1-VOL/vol_01/KPOINTS.OUT deleted 100644 → 0
View file @ b0119f62
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
test/examples/Be_opt/1-VOL/vol_01/LATTICE.OUT deleted 100644 → 0
View file @ b0119f62
+----------------------------+
| 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
test/examples/Be_opt/1-VOL/vol_01/LINENGY.OUT deleted 100644 → 0
View file @ b0119f62
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
test/examples/Be_opt/1-VOL/vol_01/RMSDVEFF.OUT deleted 100644 → 0
View file @ b0119f62
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
test/examples/Be_opt/1-VOL/vol_01/SYMCRYS.OUT deleted 100644 → 0
View file @ b0119f62
(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