diff --git a/.gitmodules b/.gitmodules
index 8e44070c84e605d9fcf72b96eb53a4149217d621..5f407461fee81a2ee6e27153186a1afacad085bc 100644
--- a/.gitmodules
+++ b/.gitmodules
@@ -82,3 +82,15 @@
[submodule "dependencies/parsers/atk"]
path = dependencies/parsers/atk
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-atk
+[submodule "dependencies/parsers/gulp"]
+ path = dependencies/parsers/gulp
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gulp
+[submodule "dependencies/parsers/siesta"]
+ path = dependencies/parsers/siesta
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-siesta
+[submodule "dependencies/parsers/elk"]
+ path = dependencies/parsers/elk
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk
+[submodule "dependencies/parsers/elastic"]
+ path = dependencies/parsers/elastic
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic
diff --git a/.vscode/launch.json b/.vscode/launch.json
index a8858ee1adebe5cbbb00e99e68f7c2ba0fdddfc3..d35c159a5169068daa6f3bdf26bbdcf6f90124e1 100644
--- a/.vscode/launch.json
+++ b/.vscode/launch.json
@@ -197,6 +197,16 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/octopus-tests/data/parsers/octopus/stdout.txt]"
]
},
+ {
+ "name": "GULP Normalizer",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/gulp-tests/data/parsers/gulp/example6.got]"
+ ]
+ },
{
"name": "Python: Current File",
"type": "python",
diff --git a/dependencies/nomad-meta-info b/dependencies/nomad-meta-info
index b232a5fdd11c344656ff1e6ec7a2ed6f787cf49f..8c917126279cbbecb7adb7e30fc7d641d9a31a78 160000
--- a/dependencies/nomad-meta-info
+++ b/dependencies/nomad-meta-info
@@ -1 +1 @@
-Subproject commit b232a5fdd11c344656ff1e6ec7a2ed6f787cf49f
+Subproject commit 8c917126279cbbecb7adb7e30fc7d641d9a31a78
diff --git a/dependencies/parsers/elastic b/dependencies/parsers/elastic
new file mode 160000
index 0000000000000000000000000000000000000000..118e1383844c64d521a04be1c5bb26337af8c97f
--- /dev/null
+++ b/dependencies/parsers/elastic
@@ -0,0 +1 @@
+Subproject commit 118e1383844c64d521a04be1c5bb26337af8c97f
diff --git a/dependencies/parsers/elk b/dependencies/parsers/elk
new file mode 160000
index 0000000000000000000000000000000000000000..c89664504361ee2a06f0c9f2961f169af5dae43f
--- /dev/null
+++ b/dependencies/parsers/elk
@@ -0,0 +1 @@
+Subproject commit c89664504361ee2a06f0c9f2961f169af5dae43f
diff --git a/dependencies/parsers/gulp b/dependencies/parsers/gulp
new file mode 160000
index 0000000000000000000000000000000000000000..ceb9a09e031016b0fc366667d79c9b44ea8a5c7f
--- /dev/null
+++ b/dependencies/parsers/gulp
@@ -0,0 +1 @@
+Subproject commit ceb9a09e031016b0fc366667d79c9b44ea8a5c7f
diff --git a/dependencies/parsers/siesta b/dependencies/parsers/siesta
new file mode 160000
index 0000000000000000000000000000000000000000..63c5268677f9dfd6a75ee5a8816778975c97109f
--- /dev/null
+++ b/dependencies/parsers/siesta
@@ -0,0 +1 @@
+Subproject commit 63c5268677f9dfd6a75ee5a8816778975c97109f
diff --git a/nomad/files.py b/nomad/files.py
index 5480ffafb193e203f05c45ecceb36200eac162d6..62dfddb37b94c60c6a6d8a005758229119040d90 100644
--- a/nomad/files.py
+++ b/nomad/files.py
@@ -423,6 +423,7 @@ class StagingUploadFiles(UploadFiles):
target_dir = target_dir.join_dir(prefix, create=True)
ext = os.path.splitext(path)[1]
if force_archive or ext == '.zip':
+ print("Here's a zip!")
try:
with ZipFile(path) as zf:
zf.extractall(target_dir.os_path)
diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 9676395f9ee9d4777b803d692202bd358c53e995..647ea7585be36fbbbc37d234f7bbcf6a776e1c6a 100644
--- a/nomad/parsing/__init__.py
+++ b/nomad/parsing/__init__.py
@@ -316,7 +316,35 @@ parsers = [
mainfile_name_re=r'^.*\.nc',
# The previously used mime type r'application/x-netcdf' wasn't found by magic library.
mainfile_mime_re=r'application/octet-stream'
+ ),
+ LegacyParser(
+ name='parsers/gulp',
+ parser_class_name='gulpparser.GULPParser',
+ mainfile_contents_re=(
+ r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*'
+ r'\*\*\*\*\*\*\*\*\*\*\*\*\*\s*'
+ r'\s*\*\s*GENERAL UTILITY LATTICE PROGRAM\s*\*\s*')
+ ),
+ LegacyParser(
+ name='parsers/siesta',
+ parser_class_name='siestaparser.SiestaParser',
+ mainfile_contents_re=(
+ r'(Siesta Version: siesta-|SIESTA [0-9]\.[0-9]\.[0-9])')
+ ),
+ LegacyParser(
+ name='parsers/elk',
+ parser_class_name='elkparser.ElkParser',
+ mainfile_contents_re=(
+ r'\s*\+-----------+\+\s*'
+ r'\s*\| Elk version (P?<version>[0-9.a-zA-Z]+) started \|\s*'
+ r'\s*\+----------+\+\s*')
+ ),
+ LegacyParser(
+ name='parsers/elastic',
+ parser_class_name='elasticparser.ElasticParser',
+ mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*'
)
+
]
""" Instanciation and constructor based config of all parsers. """
diff --git a/tests/data/parsers/elk/Al/DTOTENERGY.OUT b/tests/data/parsers/elk/Al/DTOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..310d85c2278b24889f6abd217fc007e36c1becc7
--- /dev/null
+++ b/tests/data/parsers/elk/Al/DTOTENERGY.OUT
@@ -0,0 +1,17 @@
+ 0.1198769544E-02
+ 0.2799643479E-02
+ 0.1175652643E-01
+ 0.2392171444E-01
+ 0.3584530053E-01
+ 0.4335915746E-01
+ 0.4394082265E-01
+ 0.3804421405E-01
+ 0.2847828394E-01
+ 0.1859043836E-01
+ 0.1066293543E-01
+ 0.5410512229E-02
+ 0.2441357323E-02
+ 0.9817180543E-03
+ 0.3518649715E-03
+ 0.1126689946E-03
+ 0.3257301847E-04
diff --git a/tests/data/parsers/elk/Al/EFERMI.OUT b/tests/data/parsers/elk/Al/EFERMI.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..80b53d7533b8fcaae5e088dfac52fa55482eba08
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EFERMI.OUT
@@ -0,0 +1 @@
+ 0.2674453034
diff --git a/tests/data/parsers/elk/Al/EIGVAL.OUT b/tests/data/parsers/elk/Al/EIGVAL.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..f24f5a5d85e200945492522b90af54c6b5260951
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EIGVAL.OUT
@@ -0,0 +1,132 @@
+ 10 : nkpt
+ 9 : nstsv
+
+ 1 0.1250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122364679 2.000000000
+ 2 -2.122259438 2.000000000
+ 3 -2.122259438 2.000000000
+ 4 -0.1286748619 2.000000000
+ 5 0.5745589210 0.000000000
+ 6 0.7051658566 0.000000000
+ 7 0.7051658566 0.000000000
+ 8 0.8151136384 0.000000000
+ 9 0.8605767411 0.000000000
+
+
+ 2 0.3750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122741574 2.000000000
+ 2 -2.122411847 2.000000000
+ 3 -2.122334851 2.000000000
+ 4 -0.4678368645E-01 2.000000000
+ 5 0.3448210862 0.000000000
+ 6 0.5063335941 0.000000000
+ 7 0.6997894076 0.000000000
+ 8 0.7856802707 0.000000000
+ 9 0.8006252452 0.000000000
+
+
+ 3 0.6250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122993479 2.000000000
+ 2 -2.122438302 2.000000000
+ 3 -2.122380402 2.000000000
+ 4 0.7353923216E-01 2.000000000
+ 5 0.1525458423 2.000000000
+ 6 0.5441924906 0.000000000
+ 7 0.5896331272 0.000000000
+ 8 0.6650293833 0.000000000
+ 9 0.8356862943 0.000000000
+
+
+ 4 0.8750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122581428 2.000000000
+ 2 -2.122336125 2.000000000
+ 3 -2.122330979 2.000000000
+ 4 -0.8756585904E-01 2.000000000
+ 5 0.4593570587 0.000000000
+ 6 0.5896431645 0.000000000
+ 7 0.6561578100 0.000000000
+ 8 0.6997691538 0.000000000
+ 9 0.7958323137 0.000000000
+
+
+ 5 0.3750000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122790135 2.000000000
+ 2 -2.122463957 2.000000000
+ 3 -2.122434744 2.000000000
+ 4 -0.6380235792E-02 2.000000000
+ 5 0.3817063939 0.000000000
+ 6 0.4690786282 0.000000000
+ 7 0.5148235813 0.000000000
+ 8 0.5802200862 0.000000000
+ 9 0.7261290494 0.000000000
+
+
+ 6 0.6250000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122869897 2.000000000
+ 2 -2.122682147 2.000000000
+ 3 -2.122510464 2.000000000
+ 4 0.1507310056 2.000000000
+ 5 0.2285441300 2.000000000
+ 6 0.3154891470 0.2728059484E-20
+ 7 0.3936611581 0.000000000
+ 8 0.7117965260 0.000000000
+ 9 0.8710552053 0.000000000
+
+
+ 7 0.8750000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122864752 2.000000000
+ 2 -2.122537526 2.000000000
+ 3 -2.122409389 2.000000000
+ 4 0.3373996622E-01 2.000000000
+ 5 0.2674457264 0.9997884984
+ 6 0.4306935410 0.000000000
+ 7 0.5070639965 0.000000000
+ 8 0.7471363675 0.000000000
+ 9 0.8351001601 0.000000000
+
+
+ 8 0.6250000000 0.6250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122963098 2.000000000
+ 2 -2.122576667 2.000000000
+ 3 -2.122517646 2.000000000
+ 4 0.1117263429 2.000000000
+ 5 0.2759063707 0.4230028254E-03
+ 6 0.3436488571 0.000000000
+ 7 0.4781416554 0.000000000
+ 8 0.5396484561 0.000000000
+ 9 0.6904329374 0.000000000
+
+
+ 9 0.3750000000 0.3750000000 0.3750000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122916936 2.000000000
+ 2 -2.122351729 2.000000000
+ 3 -2.122351729 2.000000000
+ 4 -0.6328542043E-02 2.000000000
+ 5 0.2305217279 2.000000000
+ 6 0.6637824424 0.000000000
+ 7 0.6637824424 0.000000000
+ 8 0.7556756622 0.000000000
+ 9 0.7556756622 0.000000000
+
+
+ 10 0.6250000000 0.3750000000 0.3750000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122892972 2.000000000
+ 2 -2.122646630 2.000000000
+ 3 -2.122429945 2.000000000
+ 4 0.1129446001 2.000000000
+ 5 0.1900341612 2.000000000
+ 6 0.3547527304 0.000000000
+ 7 0.5520317928 0.000000000
+ 8 0.6304422575 0.000000000
+ 9 0.9658781777 0.000000000
+
diff --git a/tests/data/parsers/elk/Al/EQATOMS.OUT b/tests/data/parsers/elk/Al/EQATOMS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..11ba34a160f5867274cc8bd97b04a3fb9a359aa2
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EQATOMS.OUT
@@ -0,0 +1,4 @@
+
+Species : 1 (Al)
+ atom 1 is equivalent to atom(s)
+ 1
diff --git a/tests/data/parsers/elk/Al/EVALCORE.OUT b/tests/data/parsers/elk/Al/EVALCORE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d94c13453652d4f2a99466edf270f32401ed9ae4
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EVALCORE.OUT
@@ -0,0 +1,4 @@
+
+Species : 1 (Al), atom : 1
+ n = 1, l = 0, k = 1 : -54.83607356
+ n = 2, l = 0, k = 1 : -3.511752279
diff --git a/tests/data/parsers/elk/Al/EVALFV.OUT b/tests/data/parsers/elk/Al/EVALFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..416928ea8c6e1b7913dab90cb54b4e293aafc422
Binary files /dev/null and b/tests/data/parsers/elk/Al/EVALFV.OUT differ
diff --git a/tests/data/parsers/elk/Al/EVALSV.OUT b/tests/data/parsers/elk/Al/EVALSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..33f8331fbdd347c31b76185b3b572cdd29ffb7b5
Binary files /dev/null and b/tests/data/parsers/elk/Al/EVALSV.OUT differ
diff --git a/tests/data/parsers/elk/Al/EVECFV.OUT b/tests/data/parsers/elk/Al/EVECFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..bbbc68a4e2df85ed606a5e90fd2f76b17c967a75
Binary files /dev/null and b/tests/data/parsers/elk/Al/EVECFV.OUT differ
diff --git a/tests/data/parsers/elk/Al/EVECSV.OUT b/tests/data/parsers/elk/Al/EVECSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..395e14121060d34073da26878a465b81c663c64f
Binary files /dev/null and b/tests/data/parsers/elk/Al/EVECSV.OUT differ
diff --git a/tests/data/parsers/elk/Al/FERMIDOS.OUT b/tests/data/parsers/elk/Al/FERMIDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..deb6f2e4cda2c1b106349c00986a9b9b6201c8a4
--- /dev/null
+++ b/tests/data/parsers/elk/Al/FERMIDOS.OUT
@@ -0,0 +1,19 @@
+ 93.79381046
+ 93.79313701
+ 93.79231979
+ 93.79151253
+ 93.79083328
+ 93.79033045
+ 93.78999830
+ 93.78980281
+ 93.78970213
+ 93.78965849
+ 93.78964396
+ 93.78964136
+ 93.78964213
+ 93.78964311
+ 93.78964363
+ 93.78964384
+ 93.78964390
+ 93.78964393
+ 93.78964393
diff --git a/tests/data/parsers/elk/Al/GAP.OUT b/tests/data/parsers/elk/Al/GAP.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..1a51cd75f5291f0aaf574e191a06845abc6fb9c4
--- /dev/null
+++ b/tests/data/parsers/elk/Al/GAP.OUT
@@ -0,0 +1,19 @@
+ 0.367907732220E-01
+ 0.368044960624E-01
+ 0.368228800917E-01
+ 0.368434558093E-01
+ 0.368638235136E-01
+ 0.368819830650E-01
+ 0.368966956680E-01
+ 0.369075704624E-01
+ 0.369149057106E-01
+ 0.369194078453E-01
+ 0.369219071736E-01
+ 0.369231504502E-01
+ 0.369236975143E-01
+ 0.369239069369E-01
+ 0.369239752487E-01
+ 0.369239937401E-01
+ 0.369239977553E-01
+ 0.369239984296E-01
+ 0.369239985193E-01
diff --git a/tests/data/parsers/elk/Al/GEOMETRY.OUT b/tests/data/parsers/elk/Al/GEOMETRY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..fc65b10898434b2673f818b548681c71674aabcb
--- /dev/null
+++ b/tests/data/parsers/elk/Al/GEOMETRY.OUT
@@ -0,0 +1,23 @@
+
+scale
+ 1.0
+
+scale1
+ 1.0
+
+scale2
+ 1.0
+
+scale3
+ 1.0
+
+avec
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+atoms
+ 1 : nspecies
+'Al.in' : spfname
+ 1 : natoms; atpos, bfcmt below
+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
diff --git a/tests/data/parsers/elk/Al/IADIST.OUT b/tests/data/parsers/elk/Al/IADIST.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..cdff1618d2c1187f83a4b5b9c295bb9b073fa8b1
--- /dev/null
+++ b/tests/data/parsers/elk/Al/IADIST.OUT
@@ -0,0 +1,3 @@
+
+Distance between is = 1 (Al), ia = 1 and
+ is = 1 (Al), ia = 1 : 0.000000000
diff --git a/tests/data/parsers/elk/Al/INFO.OUT b/tests/data/parsers/elk/Al/INFO.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..2494bd2df6cda93497042b6ff4500fa383f959c0
--- /dev/null
+++ b/tests/data/parsers/elk/Al/INFO.OUT
@@ -0,0 +1,992 @@
++----------------------------+
+| Elk version 4.0.15 started |
++----------------------------+
+
+Date (YYYY-MM-DD) : 2016-08-03
+Time (hh:mm:ss) : 10:33:05
+
+Notes :
+ Simple calculation of the ground state of aluminium. Must check convergence
+ with respect to k-point set later.
+ Run by H. Golightly
+
+All units are atomic (Hartree, Bohr, etc.)
+
++-------------------------------------------------+
+| Ground-state run starting from atomic densities |
++-------------------------------------------------+
+
+Lattice vectors :
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+Reciprocal lattice vectors :
+ 0.8209665387 0.8209665387 -0.8209665387
+ 0.8209665387 -0.8209665387 0.8209665387
+ -0.8209665387 0.8209665387 0.8209665387
+
+Unit cell volume : 112.0735800
+Brillouin zone volume : 2.213280003
+
+Species : 1 (Al)
+ parameters loaded from : Al.in
+ name : aluminium
+ nuclear charge : -13.00000000
+ electronic charge : 13.00000000
+ atomic mass : 49184.33492
+ muffin-tin radius : 2.200000000
+ number of radial points in muffin-tin : 397
+ number on inner part of muffin-tin : 273
+ atomic positions (lattice), magnetic fields (Cartesian) :
+ 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+
+Total number of atoms per unit cell : 1
+
+Spin treatment :
+ spin-unpolarised
+
+Number of Bravais lattice symmetries : 48
+Number of crystal symmetries : 48
+Crystal has inversion symmetry
+Real symmetric eigensolver will be used
+
+k-point grid : 4 4 4
+k-point offset : 0.5000000000 0.5000000000 0.5000000000
+k-point set is reduced with full crystal symmetry group
+Total number of k-points : 10
+
+Muffin-tin radius times maximum |G+k| : 7.000000000
+ using average radius
+Maximum |G+k| for APW functions : 3.181818182
+Maximum (1/2)|G+k|^2 : 5.061983471
+Maximum |G| for potential and density : 12.00000000
+Constant for pseudocharge density : 7
+Radial integration step length : 4
+
+G-vector grid sizes : 24 24 24
+Number of G-vectors : 3287
+
+Maximum angular momentum used for
+ APW functions : 8
+ H and O matrix elements outer loop : 7
+ outer part of muffin-tin : 7
+ inner part of muffin-tin : 3
+
+Total nuclear charge : -13.00000000
+Total core charge : 4.000000000
+Total valence charge : 9.000000000
+Total excess charge : 0.000000000
+Total electronic charge : 13.00000000
+
+Effective Wigner radius, r_s : 1.272009713
+
+Number of empty states : 4
+Total number of valence states : 9
+Total number of core states : 4
+
+Total number of local-orbitals : 7
+
+Exchange-correlation functional : 3 0 0
+ Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)
+ Local density approximation (LDA)
+
+Smearing type : 3
+ Fermi-Dirac
+Smearing width : 0.1000000000E-02
+Effective electronic temperature (K) : 315.7750425
+
+Mixing type : 1
+ Adaptive linear mixing
+
+Density and potential initialised from atomic data
+
++------------------------------+
+| Self-consistent loop started |
++------------------------------+
+
++--------------------+
+| Loop number : 1 |
++--------------------+
+
+Energies :
+ Fermi : 0.215413493034
+ sum of eigenvalues : -129.458254279
+ electron kinetic : 241.701644717
+ core electron kinetic : 179.611645457
+ Coulomb : -466.138141516
+ Coulomb potential : -347.809442717
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -499.900724288
+ Hartree : 76.0456407855
+ Madelung : -292.233420158
+ xc potential : -23.3504562794
+ exchange : -16.6911650609
+ correlation : -0.988204423318
+ electron entropic : -0.260340444522E-03
+ total energy : -242.116126624
+
+Density of states at Fermi energy : 93.79381046
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3679077322E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695883208E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.787254820
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21274518 ( 0.5217320705E-03)
+ total in muffin-tins : 11.21274518
+ total calculated charge : 12.99035933
+ total charge : 13.00000000
+ error : 0.9640672526E-02
+
+Time (CPU seconds) : 0.39
+
++--------------------+
+| Loop number : 2 |
++--------------------+
+
+Energies :
+ Fermi : 0.220533363087
+ sum of eigenvalues : -129.438329032
+ electron kinetic : 241.733476828
+ core electron kinetic : 179.617408085
+ Coulomb : -466.168724793
+ Coulomb potential : -347.818104100
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -499.953229457
+ Hartree : 76.0675626783
+ Madelung : -292.259672742
+ xc potential : -23.3537017594
+ exchange : -16.6935508140
+ correlation : -0.988266279303
+ electron entropic : -0.260334804942E-03
+ total energy : -242.117325393
+
+Density of states at Fermi energy : 93.79313701
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3680449606E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695520291E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.785934033
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21406597 ( 0.5185852206E-03)
+ total in muffin-tins : 11.21406597
+ total calculated charge : 12.99036070
+ total charge : 13.00000000
+ error : 0.9639295173E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.47
+
++--------------------+
+| Loop number : 3 |
++--------------------+
+
+Energies :
+ Fermi : 0.227461996191
+ sum of eigenvalues : -129.408444359
+ electron kinetic : 241.777914729
+ core electron kinetic : 179.623945696
+ Coulomb : -466.206976186
+ Coulomb potential : -347.828563939
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.019272406
+ Hartree : 76.0953542335
+ Madelung : -292.292694217
+ xc potential : -23.3577951488
+ exchange : -16.6965594216
+ correlation : -0.988344850478
+ electron entropic : -0.260327947344E-03
+ total energy : -242.114226057
+
+Density of states at Fermi energy : 93.79231979
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3682288009E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695035160E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.784199860
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21580014 ( 0.5145179352E-03)
+ total in muffin-tins : 11.21580014
+ total calculated charge : 12.99036341
+ total charge : 13.00000000
+ error : 0.9636590521E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.57
+
++--------------------+
+| Loop number : 4 |
++--------------------+
+
+Energies :
+ Fermi : 0.235343100742
+ sum of eigenvalues : -129.369866489
+ electron kinetic : 241.830537299
+ core electron kinetic : 179.629828165
+ Coulomb : -466.245397261
+ Coulomb potential : -347.838438974
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.086239520
+ Hartree : 76.1239002733
+ Madelung : -292.326177774
+ xc potential : -23.3619648139
+ exchange : -16.6996233655
+ correlation : -0.988425792769
+ electron entropic : -0.260321157853E-03
+ total energy : -242.103169442
+
+Density of states at Fermi energy : 93.79151253
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3684345581E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694537864E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.782320973
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21767903 ( 0.5101984586E-03)
+ total in muffin-tins : 11.21767903
+ total calculated charge : 12.99036786
+ total charge : 13.00000000
+ error : 0.9632136640E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.66
+
++--------------------+
+| Loop number : 5 |
++--------------------+
+
+Energies :
+ Fermi : 0.243262785694
+ sum of eigenvalues : -129.325201151
+ electron kinetic : 241.886467846
+ core electron kinetic : 179.634598851
+ Coulomb : -466.277670476
+ Coulomb potential : -347.846158160
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.143066764
+ Hartree : 76.1484543019
+ Madelung : -292.354591396
+ xc potential : -23.3655108366
+ exchange : -16.7022280784
+ correlation : -0.988495834769
+ electron entropic : -0.260315432869E-03
+ total energy : -242.082186859
+
+Density of states at Fermi energy : 93.79083328
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3686382351E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694136537E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.780559669
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21944033 ( 0.5062331018E-03)
+ total in muffin-tins : 11.21944033
+ total calculated charge : 12.99037422
+ total charge : 13.00000000
+ error : 0.9625779616E-02
+
+RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.75
+
++--------------------+
+| Loop number : 6 |
++--------------------+
+
+Energies :
+ Fermi : 0.250433003052
+ sum of eigenvalues : -129.278218804
+ electron kinetic : 241.940457286
+ core electron kinetic : 179.638306129
+ Coulomb : -466.299902224
+ Coulomb potential : -347.850656294
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.183032125
+ Hartree : 76.1661879155
+ Madelung : -292.374574076
+ xc potential : -23.3680197952
+ exchange : -16.7040697111
+ correlation : -0.988547026652
+ electron entropic : -0.260311187604E-03
+ total energy : -242.052321987
+
+Density of states at Fermi energy : 93.79033045
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3688198307E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693915259E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.779105233
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22089477 ( 0.5030235057E-03)
+ total in muffin-tins : 11.22089477
+ total calculated charge : 12.99038200
+ total charge : 13.00000000
+ error : 0.9617999762E-02
+
+RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.84
+
++--------------------+
+| Loop number : 7 |
++--------------------+
+
+Energies :
+ Fermi : 0.256327953199
+ sum of eigenvalues : -129.233592122
+ electron kinetic : 241.987810094
+ core electron kinetic : 179.641276158
+ Coulomb : -466.311772689
+ Coulomb potential : -347.851945403
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.205483947
+ Hartree : 76.1767692721
+ Madelung : -292.385799987
+ xc potential : -23.3694568132
+ exchange : -16.7051229493
+ correlation : -0.988578302001
+ electron entropic : -0.260308379960E-03
+ total energy : -242.017924155
+
+Density of states at Fermi energy : 93.78999830
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3689669567E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693886753E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.778038149
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22196185 ( 0.5007057386E-03)
+ total in muffin-tins : 11.22196185
+ total calculated charge : 12.99039016
+ total charge : 13.00000000
+ error : 0.9609837378E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.94
+
++--------------------+
+| Loop number : 8 |
++--------------------+
+
+Energies :
+ Fermi : 0.260737951022
+ sum of eigenvalues : -129.195645050
+ electron kinetic : 242.025442370
+ core electron kinetic : 179.643825162
+ Coulomb : -466.315837562
+ Coulomb potential : -347.851013207
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.214545891
+ Hartree : 76.1817663420
+ Madelung : -292.390330959
+ xc potential : -23.3700742143
+ exchange : -16.7055737771
+ correlation : -0.988593845529
+ electron entropic : -0.260306726224E-03
+ total energy : -241.984823121
+
+Density of states at Fermi energy : 93.78980281
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3690757046E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693993451E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.777338919
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22266108 ( 0.4991973807E-03)
+ total in muffin-tins : 11.22266108
+ total calculated charge : 12.99039752
+ total charge : 13.00000000
+ error : 0.9602478257E-02
+
+RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.03
+
++--------------------+
+| Loop number : 9 |
++--------------------+
+
+Energies :
+ Fermi : 0.263735621085
+ sum of eigenvalues : -129.166960757
+ electron kinetic : 242.052408382
+ core electron kinetic : 179.646039257
+ Coulomb : -466.315632908
+ Coulomb potential : -347.849147693
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.216002095
+ Hartree : 76.1834272011
+ Madelung : -292.391059062
+ xc potential : -23.3702214458
+ exchange : -16.7056795123
+ correlation : -0.988599768890
+ electron entropic : -0.260305874084E-03
+ total energy : -241.957764113
+
+Density of states at Fermi energy : 93.78970213
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3691490571E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694150917E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776928011
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22307199 ( 0.4983024910E-03)
+ total in muffin-tins : 11.22307199
+ total calculated charge : 12.99040323
+ total charge : 13.00000000
+ error : 0.9596767528E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.12
+
++--------------------+
+| Loop number : 10 |
++--------------------+
+
+Energies :
+ Fermi : 0.265579911211
+ sum of eigenvalues : -129.147784360
+ electron kinetic : 242.069734152
+ core electron kinetic : 179.647828451
+ Coulomb : -466.314020069
+ Coulomb potential : -347.847335602
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.214588508
+ Hartree : 76.1836264531
+ Madelung : -292.390352268
+ xc potential : -23.3701829102
+ exchange : -16.7056494252
+ correlation : -0.988601234660
+ electron entropic : -0.260305504718E-03
+ total energy : -241.938796882
+
+Density of states at Fermi energy : 93.78965849
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3691940785E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694293801E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776710844
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22328916 ( 0.4978125167E-03)
+ total in muffin-tins : 11.22328916
+ total calculated charge : 12.99040705
+ total charge : 13.00000000
+ error : 0.9592951561E-02
+
+RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.21
+
++--------------------+
+| Loop number : 11 |
++--------------------+
+
+Energies :
+ Fermi : 0.266600835897
+ sum of eigenvalues : -129.136484966
+ electron kinetic : 242.079659217
+ core electron kinetic : 179.649103915
+ Coulomb : -466.312525435
+ Coulomb potential : -347.846029477
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.212905366
+ Hartree : 76.1834379447
+ Madelung : -292.389510697
+ xc potential : -23.3701147065
+ exchange : -16.7055982216
+ correlation : -0.988601270089
+ electron entropic : -0.260305381738E-03
+ total energy : -241.927326015
+
+Density of states at Fermi energy : 93.78964396
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692190717E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694394044E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776607767
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22339223 ( 0.4975629894E-03)
+ total in muffin-tins : 11.22339223
+ total calculated charge : 12.99040924
+ total charge : 13.00000000
+ error : 0.9590756673E-02
+
+RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.30
+
++--------------------+
+| Loop number : 12 |
++--------------------+
+
+Energies :
+ Fermi : 0.267105249827
+ sum of eigenvalues : -129.130630265
+ electron kinetic : 242.084698168
+ core electron kinetic : 179.649888291
+ Coulomb : -466.311583666
+ Coulomb potential : -347.845259801
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.211791504
+ Hartree : 76.1832658518
+ Madelung : -292.388953766
+ xc potential : -23.3700686322
+ exchange : -16.7055637926
+ correlation : -0.988601093205
+ electron entropic : -0.260305359678E-03
+ total energy : -241.921310689
+
+Density of states at Fermi energy : 93.78964136
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692315045E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694452531E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776564303
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22343570 ( 0.4974453523E-03)
+ total in muffin-tins : 11.22343570
+ total calculated charge : 12.99041033
+ total charge : 13.00000000
+ error : 0.9589670219E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.39
+
++--------------------+
+| Loop number : 13 |
++--------------------+
+
+Energies :
+ Fermi : 0.267325344349
+ sum of eigenvalues : -129.127970001
+ electron kinetic : 242.086948466
+ core electron kinetic : 179.650301430
+ Coulomb : -466.311106098
+ Coulomb potential : -347.844872347
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.211223822
+ Hartree : 76.1831757377
+ Madelung : -292.388669925
+ xc potential : -23.3700461208
+ exchange : -16.7055469886
+ correlation : -0.988600985083
+ electron entropic : -0.260305366202E-03
+ total energy : -241.918565911
+
+Density of states at Fermi energy : 93.78964213
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692369751E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694481952E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776548436
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345156 ( 0.4973953083E-03)
+ total in muffin-tins : 11.22345156
+ total calculated charge : 12.99041079
+ total charge : 13.00000000
+ error : 0.9589208341E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.48
+
++--------------------+
+| Loop number : 14 |
++--------------------+
+
+Energies :
+ Fermi : 0.267408969961
+ sum of eigenvalues : -129.126916577
+ electron kinetic : 242.087822376
+ core electron kinetic : 179.650486917
+ Coulomb : -466.310898141
+ Coulomb potential : -347.844701965
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210978288
+ Hartree : 76.1831381614
+ Madelung : -292.388547158
+ xc potential : -23.3700369875
+ exchange : -16.7055401723
+ correlation : -0.988600939657
+ electron entropic : -0.260305374467E-03
+ total energy : -241.917477182
+
+Density of states at Fermi energy : 93.78964311
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692390694E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694494876E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776543643
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345636 ( 0.4973765256E-03)
+ total in muffin-tins : 11.22345636
+ total calculated charge : 12.99041096
+ total charge : 13.00000000
+ error : 0.9589040414E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.58
+
++--------------------+
+| Loop number : 15 |
++--------------------+
+
+Energies :
+ Fermi : 0.267436112180
+ sum of eigenvalues : -129.126558016
+ electron kinetic : 242.088112056
+ core electron kinetic : 179.650557012
+ Coulomb : -466.310818879
+ Coulomb potential : -347.844636328
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210885402
+ Hartree : 76.1831245370
+ Madelung : -292.388500715
+ xc potential : -23.3700337436
+ exchange : -16.7055377519
+ correlation : -0.988600922903
+ electron entropic : -0.260305378927E-03
+ total energy : -241.917105803
+
+Density of states at Fermi energy : 93.78964363
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692397525E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694499768E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542531
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345747 ( 0.4973705460E-03)
+ total in muffin-tins : 11.22345747
+ total calculated charge : 12.99041101
+ total charge : 13.00000000
+ error : 0.9588989295E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.67
+
++--------------------+
+| Loop number : 16 |
++--------------------+
+
+Energies :
+ Fermi : 0.267443437990
+ sum of eigenvalues : -129.126455642
+ electron kinetic : 242.088191638
+ core electron kinetic : 179.650578706
+ Coulomb : -466.310792776
+ Coulomb potential : -347.844614536
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210854989
+ Hartree : 76.1831202260
+ Madelung : -292.388485508
+ xc potential : -23.3700327438
+ exchange : -16.7055370061
+ correlation : -0.988600917455
+ electron entropic : -0.260305380648E-03
+ total energy : -241.916999367
+
+Density of states at Fermi energy : 93.78964384
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399374E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501295E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542363
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973689179E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041102
+ total charge : 13.00000000
+ error : 0.9588976663E-02
+
+RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.76
+
++--------------------+
+| Loop number : 17 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445019100
+ sum of eigenvalues : -129.126431989
+ electron kinetic : 242.088208927
+ core electron kinetic : 179.650583941
+ Coulomb : -466.310785562
+ Coulomb potential : -347.844608437
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210846659
+ Hartree : 76.1831191110
+ Madelung : -292.388481343
+ xc potential : -23.3700324786
+ exchange : -16.7055368084
+ correlation : -0.988600915877
+ electron entropic : -0.260305381211E-03
+ total energy : -241.916974665
+
+Density of states at Fermi energy : 93.78964390
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399776E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501655E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542358
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973686452E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588974360E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.86
+
++--------------------+
+| Loop number : 18 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445275570
+ sum of eigenvalues : -129.126427826
+ electron kinetic : 242.088211658
+ core electron kinetic : 179.650584835
+ Coulomb : -466.310783930
+ Coulomb potential : -347.844607063
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210844770
+ Hartree : 76.1831188537
+ Madelung : -292.388480399
+ xc potential : -23.3700324219
+ exchange : -16.7055367661
+ correlation : -0.988600915517
+ electron entropic : -0.260305381403E-03
+ total energy : -241.916970259
+
+Density of states at Fermi energy : 93.78964393
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399843E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501701E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542362
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973684917E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588973969E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03)
+
+Convergence targets achieved
+
+Time (CPU seconds) : 1.94
+
++--------------------+
+| Loop number : 19 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445303377
+ sum of eigenvalues : -129.126427348
+ electron kinetic : 242.088211932
+ core electron kinetic : 179.650584913
+ Coulomb : -466.310783732
+ Coulomb potential : -347.844606860
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210844576
+ Hartree : 76.1831188582
+ Madelung : -292.388480302
+ xc potential : -23.3700324195
+ exchange : -16.7055367643
+ correlation : -0.988600915564
+ electron entropic : -0.260305381475E-03
+ total energy : -241.916969785
+
+Density of states at Fermi energy : 93.78964393
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399852E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501693E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542363
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973685276E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588974028E-02
+
++------------------------------+
+| Self-consistent loop stopped |
++------------------------------+
+
+Wrote STATE.OUT
+
+Timings (CPU seconds) :
+ initialisation : 0.27
+ Hamiltonian and overlap matrix set up : 0.37
+ first-variational eigenvalue equation : 0.15
+ charge density calculation : 0.69
+ potential calculation : 0.56
+ total : 2.03
+
++----------------------------+
+| Elk version 4.0.15 stopped |
++----------------------------+
diff --git a/tests/data/parsers/elk/Al/INFO.OUT.annotate b/tests/data/parsers/elk/Al/INFO.OUT.annotate
new file mode 100644
index 0000000000000000000000000000000000000000..6768635618002d1074f59b71e07938f17a7568e9
--- /dev/null
+++ b/tests/data/parsers/elk/Al/INFO.OUT.annotate
@@ -0,0 +1,993 @@
+# this file contains ANSI colors; use 'less -R' to view it
+ parser_elk.py:0161 root matcher no|+----------------------------+
+ parser_elk.py:0161 header p_start|[7m| Elk version [31m4.0.15[39;49m started [27m|[0m
+ parser_elk.py:0161 header no|+----------------------------+
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|Date (YYYY-MM-DD) : 2016-08-03
+ parser_elk.py:0161 header no|Time (hh:mm:ss) : 10:33:05
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|Notes :
+ parser_elk.py:0161 header no| Simple calculation of the ground state of aluminium. Must check convergence
+ parser_elk.py:0161 header no| with respect to k-point set later.
+ parser_elk.py:0161 header no| Run by H. Golightly
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|All units are atomic (Hartree, Bohr, etc.)
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|+-------------------------------------------------+
+ parser_elk.py:0103 input start|[7m| Ground-state run starting from atomic densities |
+[27m parser_elk.py:0103 input no|+-------------------------------------------------+
+ parser_elk.py:0103 input no|
+ parser_elk.py:0063 UNNAMED p_start|[7mLattice vectors :[27m[0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m3.826700000[39;49m [31m0.000000000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m0.000000000[39;49m [31m3.826700000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m0.000000000[39;49m [31m3.826700000[39;49m [31m3.826700000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED no|
+ parser_elk.py:0069 UNNAMED p_start|[7mReciprocal lattice vectors :[27m[0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED no|
+ parser_elk.py:0071 UNNAMED p_start|[7mUnit cell volume : [31m112.0735800[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED p_start|[7mBrillouin zone volume : [31m2.213280003[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED no|
+ parser_elk.py:0079 UNNAMED p_start|[7mSpecies : 1 ([31mAl[39;49m)[27m[0m
+ parser_elk.py:0079 UNNAMED no| parameters loaded from : Al.in
+ parser_elk.py:0079 UNNAMED no| name : aluminium
+ parser_elk.py:0079 UNNAMED no| nuclear charge : -13.00000000
+ parser_elk.py:0079 UNNAMED no| electronic charge : 13.00000000
+ parser_elk.py:0079 UNNAMED no| atomic mass : 49184.33492
+ parser_elk.py:0075 UNNAMED p_start|[7m muffin-tin radius : [31m2.200000000[39;49m[27m [0m
+ parser_elk.py:0076 UNNAMED p_start|[7m number of radial points in muffin-tin : [31m397[39;49m[27m[0m
+ parser_elk.py:0076 UNNAMED no| number on inner part of muffin-tin : 273
+ parser_elk.py:0079 UNNAMED start|[7m atomic positions (lattice), magnetic fields (Cartesian) :
+[27m parser_elk.py:0079 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m 0.00000000 0.00000000 0.00000000[0m
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Total number of atoms per unit cell : 1
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Spin treatment :
+ parser_elk.py:0079 UNNAMED no| spin-unpolarised
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Number of Bravais lattice symmetries : 48
+ parser_elk.py:0079 UNNAMED no|Number of crystal symmetries : 48
+ parser_elk.py:0079 UNNAMED no|Crystal has inversion symmetry
+ parser_elk.py:0079 UNNAMED no|Real symmetric eigensolver will be used
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0082 UNNAMED p_start|[7mk-point grid : [31m4[39;49m [31m4[39;49m [31m4[39;49m[27m[0m
+ parser_elk.py:0083 UNNAMED p_start|[7mk-point offset : [31m0.5000000000[39;49m [31m0.5000000000[39;49m [31m0.5000000000[39;49m[27m [0m
+ parser_elk.py:0083 UNNAMED no|k-point set is reduced with full crystal symmetry group
+ parser_elk.py:0084 UNNAMED p_start|[7mTotal number of k-points : [31m10[39;49m[27m[0m
+ parser_elk.py:0084 UNNAMED no|
+ parser_elk.py:0085 UNNAMED p_start|[7mMuffin-tin radius times maximum |G+k| : [31m7.000000000[39;49m[27m [0m
+ parser_elk.py:0085 UNNAMED no| using average radius
+ parser_elk.py:0086 UNNAMED p_start|[7mMaximum |G+k| for APW functions : [31m3.181818182[39;49m[27m [0m
+ parser_elk.py:0086 UNNAMED no|Maximum (1/2)|G+k|^2 : 5.061983471
+ parser_elk.py:0087 UNNAMED p_start|[7mMaximum |G| for potential and density : [31m12.00000000[39;49m[27m [0m
+ parser_elk.py:0087 UNNAMED no|Constant for pseudocharge density : 7
+ parser_elk.py:0087 UNNAMED no|Radial integration step length : 4
+ parser_elk.py:0087 UNNAMED no|
+ parser_elk.py:0088 UNNAMED p_start|[7mG-vector grid sizes : [31m24[39;49m [31m24[39;49m [31m24[39;49m[27m[0m
+ parser_elk.py:0089 UNNAMED p_start|[7mNumber of G-vectors : [31m3287[39;49m[27m[0m
+ parser_elk.py:0089 UNNAMED no|
+ parser_elk.py:0092 UNNAMED start|[7mMaximum angular momentum used for
+[27m parser_elk.py:0092 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m
+ parser_elk.py:0092 UNNAMED no| H and O matrix elements outer loop : 7
+ parser_elk.py:0092 UNNAMED no| outer part of muffin-tin : 7
+ parser_elk.py:0092 UNNAMED no| inner part of muffin-tin : 3
+ parser_elk.py:0092 UNNAMED no|
+ parser_elk.py:0094 UNNAMED p_start|[7mTotal nuclear charge : [31m-13.00000000[39;49m[27m [0m
+ parser_elk.py:0095 UNNAMED p_start|[7mTotal core charge : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0096 UNNAMED p_start|[7mTotal valence charge : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0096 UNNAMED no|Total excess charge : 0.000000000
+ parser_elk.py:0097 UNNAMED p_start|[7mTotal electronic charge : [31m13.00000000[39;49m[27m [0m
+ parser_elk.py:0097 UNNAMED no|
+ parser_elk.py:0098 UNNAMED p_start|[7mEffective Wigner radius, r_s : [31m1.272009713[39;49m[27m [0m
+ parser_elk.py:0098 UNNAMED no|
+ parser_elk.py:0099 UNNAMED p_start|[7mNumber of empty states : [31m4[39;49m[27m[0m
+ parser_elk.py:0100 UNNAMED p_start|[7mTotal number of valence states : [31m9[39;49m[27m[0m
+ parser_elk.py:0101 UNNAMED p_start|[7mTotal number of core states : [31m4[39;49m[27m[0m
+ parser_elk.py:0101 UNNAMED no|
+ parser_elk.py:0102 UNNAMED p_start|[7mTotal number of local-orbitals : [31m7[39;49m[27m[0m
+ parser_elk.py:0102 UNNAMED no|
+ parser_elk.py:0102 UNNAMED no|Exchange-correlation functional : 3 0 0
+ parser_elk.py:0102 UNNAMED no| Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)
+ parser_elk.py:0102 UNNAMED no| Local density approximation (LDA)
+ parser_elk.py:0102 UNNAMED no|
+ parser_elk.py:0102 UNNAMED no|Smearing type : 3
+ parser_elk.py:0102 UNNAMED no| Fermi-Dirac
+ parser_elk.py:0103 UNNAMED p_start|[7mSmearing width : [31m0.1000000000[39;49m[27mE-02[0m
+ parser_elk.py:0103 UNNAMED no|Effective electronic temperature (K) : 315.7750425
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|Mixing type : 1
+ parser_elk.py:0103 UNNAMED no| Adaptive linear mixing
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|Density and potential initialised from atomic data
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|+------------------------------+
+ parser_elk.py:0161 ation iteration p_start|[7m| Self-consistent loop started |[27m[0m
+ parser_elk.py:0161 ation iteration no|+------------------------------+
+ parser_elk.py:0161 ation iteration no|
+ parser_elk.py:0161 ation iteration no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 1 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.215413493034[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.458254279[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.701644717[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.611645457[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.138141516[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.809442717[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.900724288[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0456407855[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.233420158[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3504562794[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6911650609[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988204423318[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260340444522[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.116126624[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79381046[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3679077322[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695883208[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.787254820[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21274518 ( 0.5217320705E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21274518
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99035933
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9640672526E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.39
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 2 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.220533363087[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.438329032[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.733476828[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.617408085[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.168724793[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.818104100[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.953229457[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0675626783[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.259672742[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3537017594[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6935508140[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988266279303[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260334804942[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.117325393[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79313701[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3680449606[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695520291[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.785934033[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21406597 ( 0.5185852206E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21406597
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036070
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9639295173E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.47
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 3 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.227461996191[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.408444359[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.777914729[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.623945696[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.206976186[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.828563939[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.019272406[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0953542335[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.292694217[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3577951488[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6965594216[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988344850478[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260327947344[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.114226057[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79231979[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3682288009[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695035160[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.784199860[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21580014 ( 0.5145179352E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21580014
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036341
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9636590521E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.57
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 4 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.235343100742[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.369866489[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.830537299[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.629828165[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.245397261[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.838438974[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.086239520[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1239002733[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.326177774[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3619648139[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6996233655[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988425792769[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260321157853[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.103169442[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79151253[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3684345581[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694537864[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.782320973[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21767903 ( 0.5101984586E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21767903
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036786
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9632136640E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.66
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 5 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.243262785694[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.325201151[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.886467846[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.634598851[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.277670476[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846158160[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.143066764[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1484543019[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.354591396[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3655108366[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7022280784[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988495834769[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260315432869[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.082186859[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79083328[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3686382351[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694136537[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.780559669[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21944033 ( 0.5062331018E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21944033
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99037422
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9625779616E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.75
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 6 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.250433003052[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.278218804[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.940457286[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.638306129[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.299902224[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.850656294[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.183032125[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1661879155[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.374574076[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3680197952[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7040697111[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988547026652[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260311187604[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.052321987[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79033045[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3688198307[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693915259[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.779105233[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22089477 ( 0.5030235057E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22089477
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99038200
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9617999762E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.84
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 7 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.256327953199[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.233592122[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.987810094[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.641276158[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311772689[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851945403[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.205483947[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1767692721[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.385799987[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3694568132[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7051229493[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988578302001[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260308379960[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.017924155[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78999830[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3689669567[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693886753[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.778038149[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22196185 ( 0.5007057386E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22196185
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039016
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9609837378E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.94
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 8 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.260737951022[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.195645050[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.025442370[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.643825162[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315837562[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851013207[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214545891[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1817663420[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390330959[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700742143[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055737771[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988593845529[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260306726224[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.984823121[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78980281[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3690757046[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693993451[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.777338919[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22266108 ( 0.4991973807E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22266108
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039752
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9602478257E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.03
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 9 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.263735621085[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.166960757[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.052408382[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.646039257[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315632908[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.849147693[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.216002095[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834272011[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.391059062[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3702214458[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056795123[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988599768890[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305874084[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.957764113[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78970213[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691490571[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694150917[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776928011[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22307199 ( 0.4983024910E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22307199
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040323
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9596767528E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.12
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 10 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.265579911211[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.147784360[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.069734152[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.647828451[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.314020069[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.847335602[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214588508[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1836264531[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390352268[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701829102[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056494252[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601234660[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305504718[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.938796882[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78965849[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691940785[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694293801[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776710844[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22328916 ( 0.4978125167E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22328916
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040705
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9592951561E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.21
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 11 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.266600835897[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.136484966[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.079659217[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649103915[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.312525435[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846029477[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.212905366[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834379447[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.389510697[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701147065[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055982216[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601270089[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381738[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.927326015[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964396[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692190717[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694394044[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776607767[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22339223 ( 0.4975629894E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22339223
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040924
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9590756673E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.30
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 12 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267105249827[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.130630265[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.084698168[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649888291[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311583666[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.845259801[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211791504[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1832658518[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388953766[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700686322[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055637926[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601093205[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305359678[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.921310689[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964136[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692315045[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694452531[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776564303[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22343570 ( 0.4974453523E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22343570
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041033
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589670219E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.39
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 13 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267325344349[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.127970001[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.086948466[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650301430[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311106098[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844872347[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211223822[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831757377[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388669925[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700461208[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055469886[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600985083[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305366202[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.918565911[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964213[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692369751[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694481952[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776548436[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345156 ( 0.4973953083E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345156
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041079
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589208341E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.48
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 14 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267408969961[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126916577[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.087822376[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650486917[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310898141[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844701965[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210978288[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831381614[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388547158[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700369875[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055401723[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600939657[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305374467[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917477182[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964311[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692390694[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694494876[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776543643[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345636 ( 0.4973765256E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345636
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041096
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589040414E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.58
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 15 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267436112180[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126558016[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088112056[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650557012[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310818879[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844636328[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210885402[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831245370[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388500715[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700337436[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055377519[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600922903[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305378927[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917105803[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964363[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692397525[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694499768[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542531[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345747 ( 0.4973705460E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345747
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041101
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588989295E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.67
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 16 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267443437990[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126455642[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088191638[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650578706[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310792776[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844614536[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210854989[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831202260[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388485508[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700327438[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055370061[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600917455[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305380648[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916999367[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964384[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399374[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501295[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973689179E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041102
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588976663E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.76
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 17 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445019100[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126431989[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088208927[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650583941[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310785562[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844608437[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210846659[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831191110[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388481343[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324786[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055368084[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915877[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381211[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916974665[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964390[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399776[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501655[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542358[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973686452E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588974360E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.86
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 18 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445275570[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427826[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211658[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584835[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783930[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844607063[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844770[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188537[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480399[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324219[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367661[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915517[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381403[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916970259[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399843[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501701[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542362[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973684917E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588973969E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Convergence targets achieved
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.94
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 19 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445303377[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427348[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211932[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584913[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783732[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844606860[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844576[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188582[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480302[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324195[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367643[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915564[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381475[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916969785[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399852[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501693[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973685276E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588974028E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+------------------------------+
+ parser_elk.py:0135 UNNAMED no|| Self-consistent loop stopped |
+ parser_elk.py:0135 UNNAMED no|+------------------------------+
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Wrote STATE.OUT
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Timings (CPU seconds) :
+ parser_elk.py:0135 UNNAMED no| initialisation : 0.27
+ parser_elk.py:0135 UNNAMED no| Hamiltonian and overlap matrix set up : 0.37
+ parser_elk.py:0135 UNNAMED no| first-variational eigenvalue equation : 0.15
+ parser_elk.py:0135 UNNAMED no| charge density calculation : 0.69
+ parser_elk.py:0135 UNNAMED no| potential calculation : 0.56
+ parser_elk.py:0135 UNNAMED no| total : 2.03
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+----------------------------+
+ parser_elk.py:0135 UNNAMED no|| Elk version 4.0.15 stopped |
+ parser_elk.py:0135 UNNAMED no|+----------------------------+
diff --git a/tests/data/parsers/elk/Al/KPOINTS.OUT b/tests/data/parsers/elk/Al/KPOINTS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b71327e74784f4a503689bf769bcb79449bb04f3
--- /dev/null
+++ b/tests/data/parsers/elk/Al/KPOINTS.OUT
@@ -0,0 +1,11 @@
+ 10 : nkpt; k-point, vkl, wkpt, nmat below
+ 1 0.1250000000 0.1250000000 0.1250000000 0.3125000000E-01 66
+ 2 0.3750000000 0.1250000000 0.1250000000 0.9375000000E-01 68
+ 3 0.6250000000 0.1250000000 0.1250000000 0.9375000000E-01 68
+ 4 0.8750000000 0.1250000000 0.1250000000 0.9375000000E-01 67
+ 5 0.3750000000 0.3750000000 0.1250000000 0.9375000000E-01 67
+ 6 0.6250000000 0.3750000000 0.1250000000 0.1875000000 67
+ 7 0.8750000000 0.3750000000 0.1250000000 0.1875000000 67
+ 8 0.6250000000 0.6250000000 0.1250000000 0.9375000000E-01 67
+ 9 0.3750000000 0.3750000000 0.3750000000 0.3125000000E-01 68
+ 10 0.6250000000 0.3750000000 0.3750000000 0.9375000000E-01 67
diff --git a/tests/data/parsers/elk/Al/LATTICE.OUT b/tests/data/parsers/elk/Al/LATTICE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3d481e237e9bfc44fbf23fe208b8908eb2f4c5bb
--- /dev/null
+++ b/tests/data/parsers/elk/Al/LATTICE.OUT
@@ -0,0 +1,41 @@
+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 : 3.826700000 3.826700000 0.000000000
+vector a2 : 3.826700000 0.000000000 3.826700000
+vector a3 : 0.000000000 3.826700000 3.826700000
+
+Stored column-wise as a matrix :
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+Inverse of matrix :
+ 0.1306608827 0.1306608827 -0.1306608827
+ 0.1306608827 -0.1306608827 0.1306608827
+ -0.1306608827 0.1306608827 0.1306608827
+
+Unit cell volume : 112.0735800
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 : 0.8209665387 0.8209665387 -0.8209665387
+vector b2 : 0.8209665387 -0.8209665387 0.8209665387
+vector b3 : -0.8209665387 0.8209665387 0.8209665387
+
+Stored column-wise as a matrix :
+ 0.8209665387 0.8209665387 -0.8209665387
+ 0.8209665387 -0.8209665387 0.8209665387
+ -0.8209665387 0.8209665387 0.8209665387
+
+Inverse of matrix :
+ 0.6090382207 0.6090382207 -0.000000000
+ 0.6090382207 -0.000000000 0.6090382207
+ -0.000000000 0.6090382207 0.6090382207
+
+Brillouin zone volume : 2.213280003
diff --git a/tests/data/parsers/elk/Al/LINENGY.OUT b/tests/data/parsers/elk/Al/LINENGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3d63b631511baf8fd5746b761458322e7c69a657
--- /dev/null
+++ b/tests/data/parsers/elk/Al/LINENGY.OUT
@@ -0,0 +1,20 @@
+
+Species : 1 (Al), atom : 1
+ APW functions :
+ l = 0, energy derivative = 0 : 0.1500000000
+ l = 1, energy derivative = 0 : 0.1500000000
+ l = 2, energy derivative = 0 : 0.1500000000
+ l = 3, energy derivative = 0 : 0.1500000000
+ l = 4, energy derivative = 0 : 0.1500000000
+ l = 5, energy derivative = 0 : 0.1500000000
+ l = 6, energy derivative = 0 : 0.1500000000
+ l = 7, energy derivative = 0 : 0.1500000000
+ l = 8, energy derivative = 0 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, energy derivative = 0 : 0.1500000000
+ l.o. = 1, l = 0, energy derivative = 1 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 0 : -2.122674640
diff --git a/tests/data/parsers/elk/Al/OCCSV.OUT b/tests/data/parsers/elk/Al/OCCSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..2a6f8fb8e30dcb9c9082d50b5d3647606925da61
Binary files /dev/null and b/tests/data/parsers/elk/Al/OCCSV.OUT differ
diff --git a/tests/data/parsers/elk/Al/RMSDVS.OUT b/tests/data/parsers/elk/Al/RMSDVS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..4a0f77b4768d3de003d584d86dd29789556e1ef9
--- /dev/null
+++ b/tests/data/parsers/elk/Al/RMSDVS.OUT
@@ -0,0 +1,17 @@
+ 0.1498680606
+ 0.1274020150
+ 0.1019800730
+ 0.7658690802E-01
+ 0.5374104026E-01
+ 0.3506275469E-01
+ 0.2114504095E-01
+ 0.1170351762E-01
+ 0.5895713568E-02
+ 0.2676748551E-02
+ 0.1082598809E-02
+ 0.3845109757E-03
+ 0.1177645087E-03
+ 0.3036376550E-04
+ 0.6391586028E-05
+ 0.1081295156E-05
+ 0.1979730763E-06
diff --git a/tests/data/parsers/elk/Al/STATE.OUT b/tests/data/parsers/elk/Al/STATE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5f5689163743e8ed229fe53b25ae2873f54b5716
Binary files /dev/null and b/tests/data/parsers/elk/Al/STATE.OUT differ
diff --git a/tests/data/parsers/elk/Al/SYMCRYS.OUT b/tests/data/parsers/elk/Al/SYMCRYS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b0540e6d161be019793c904df7cc978d2b4f81c8
--- /dev/null
+++ b/tests/data/parsers/elk/Al/SYMCRYS.OUT
@@ -0,0 +1,580 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+ 48 : 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 0 0
+ 0 -1 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 -1
+ 0 1 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 -1
+ 0 1 0
+ 1 0 0
+ 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 -1
+ 1 0 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 :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ 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 :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ 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 :
+ -1 0 0
+ 0 -1 0
+ 1 1 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 :
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+ 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 0 -1
+ 1 1 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 1
+ 0 -1 0
+ 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 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 13
+ 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 : 14
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 15
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 16
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 17
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 18
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 19
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 20
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 21
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 22
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 23
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 24
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 25
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 26
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 27
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 28
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 29
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 30
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 31
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 32
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 33
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 34
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 35
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 36
+ 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 : 37
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 38
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 39
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 40
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 41
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 42
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 43
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 44
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 45
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 46
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 47
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 48
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/tests/data/parsers/elk/Al/SYMLAT.OUT b/tests/data/parsers/elk/Al/SYMLAT.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d5318d6444ea80127a9bd3220e1dc00f2fc08af5
--- /dev/null
+++ b/tests/data/parsers/elk/Al/SYMLAT.OUT
@@ -0,0 +1,241 @@
+ 48 : nsymlat
+
+ 1
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ 2
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+
+ 3
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+
+ 4
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+
+ 5
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+
+ 6
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+
+ 7
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+
+ 8
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+
+ 9
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+
+ 10
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+
+ 11
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+
+ 12
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+
+ 13
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+
+ 14
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+
+ 15
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+
+ 16
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+
+ 17
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+
+ 18
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+
+ 19
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+
+ 20
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+
+ 21
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+
+ 22
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+
+ 23
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+
+ 24
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+
+ 25
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+
+ 26
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+
+ 27
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+
+ 28
+ 0 0 1
+ 0 1 0
+ 1 0 0
+
+ 29
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+
+ 30
+ 0 0 1
+ 1 0 0
+ 0 1 0
+
+ 31
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+
+ 32
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+
+ 33
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+
+ 34
+ 0 1 0
+ 0 0 1
+ 1 0 0
+
+ 35
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+
+ 36
+ 0 1 0
+ 1 0 0
+ 0 0 1
+
+ 37
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+
+ 38
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+
+ 39
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+
+ 40
+ 1 0 0
+ 0 0 1
+ 0 1 0
+
+ 41
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+
+ 42
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+
+ 43
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+
+ 44
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+
+ 45
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+
+ 46
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+
+ 47
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+
+ 48
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
diff --git a/tests/data/parsers/elk/Al/SYMSITE.OUT b/tests/data/parsers/elk/Al/SYMSITE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..db94aecea962ea39ce01f254d66b4a99651286b2
--- /dev/null
+++ b/tests/data/parsers/elk/Al/SYMSITE.OUT
@@ -0,0 +1,486 @@
+
+(rotation matrices are in lattice coordinates)
+
+
+Species : 1 (Al), atom : 1
+ 48 : 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 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ 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 : 8
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ 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 : 14
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 25
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 26
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 27
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 28
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 29
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 30
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 31
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 32
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 33
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 34
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 35
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 36
+ 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 : 37
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 38
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 39
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 40
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 41
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 42
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 43
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 44
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 45
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 46
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 47
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 48
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/tests/data/parsers/elk/Al/TOTENERGY.OUT b/tests/data/parsers/elk/Al/TOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..54820bdb339c1b8b0831719d43da957ae726fd4e
--- /dev/null
+++ b/tests/data/parsers/elk/Al/TOTENERGY.OUT
@@ -0,0 +1,19 @@
+ -242.116126624
+ -242.117325393
+ -242.114226057
+ -242.103169442
+ -242.082186859
+ -242.052321987
+ -242.017924155
+ -241.984823121
+ -241.957764113
+ -241.938796882
+ -241.927326015
+ -241.921310689
+ -241.918565911
+ -241.917477182
+ -241.917105803
+ -241.916999367
+ -241.916974665
+ -241.916970259
+ -241.916969785
diff --git a/tests/data/parsers/elk/Al/elk.in b/tests/data/parsers/elk/Al/elk.in
new file mode 100644
index 0000000000000000000000000000000000000000..aeb93f65be271fdec38a3bd4535364eab72ffff2
--- /dev/null
+++ b/tests/data/parsers/elk/Al/elk.in
@@ -0,0 +1,36 @@
+
+! Ground state of aluminium. Try calculating the density of states by using
+! tasks=10
+
+tasks
+ 0
+
+! You can add notes to the INFO.OUT file using the "notes" block
+notes
+ Simple calculation of the ground state of aluminium. Must check convergence
+ with respect to k-point set later.
+ Run by H. Golightly
+
+avec
+ 1.0 1.0 0.0
+ 1.0 0.0 1.0
+ 0.0 1.0 1.0
+
+scale
+ 3.8267
+
+! this is the relative path to the species files
+sppath
+ '../../../species/'
+
+atoms
+ 1 : nspecies
+ 'Al.in' : spfname
+ 1 : natoms
+ 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
+
+ngridk
+ 4 4 4
+
+vkloff
+ 0.5 0.5 0.5
diff --git a/tests/data/parsers/gulp/example6.got b/tests/data/parsers/gulp/example6.got
new file mode 100644
index 0000000000000000000000000000000000000000..c7dd214cf924b844a853028b194a05cb9d5adc27
--- /dev/null
+++ b/tests/data/parsers/gulp/example6.got
@@ -0,0 +1,682 @@
+********************************************************************************
+* GENERAL UTILITY LATTICE PROGRAM *
+* Julian Gale *
+* Nanochemistry Research Institute *
+* Department of Chemistry *
+* Curtin University, Western Australia *
+********************************************************************************
+* Version = 4.1.0 * Last modified = 7th July 2013 *
+********************************************************************************
+* optimise - perform optimisation run *
+* conp - constant pressure calculation *
+* property - calculate properties for final geometry *
+* defect - perform defect calculation after bulk run *
+* regi_before - output region 1 at start of defect calculation *
+********************************************************************************
+* Example of defect impurity calc : Li substituted into MgO *
+********************************************************************************
+
+
+ Job Started at 09:00.37 29th July 2013
+
+ Number of CPUs = 1
+
+ Host name = M-A0002884.local
+
+
+ Total number of configurations input = 1
+
+********************************************************************************
+* Input for Configuration = 1 *
+********************************************************************************
+
+ Formula = OMg
+
+ Number of irreducible atoms/shells = 3
+
+
+ Total number atoms/shells = 3
+
+ Dimensionality = 3 : Bulk
+
+
+ Symmetry :
+
+ Crystal family : Cubic
+ Crystal class (Groth - 1921) : Cubic Hexakisoctahedral
+
+ Space group (centrosymmetric) : F M 3 M
+
+ Patterson group : F m -3 m
+
+ Cartesian lattice vectors (Angstroms) :
+
+ 0.000000 2.106000 2.106000
+ 2.106000 0.000000 2.106000
+ 2.106000 2.106000 0.000000
+
+ Primitive cell parameters : Full cell parameters :
+
+ a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000
+ b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000
+ c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000
+
+ Initial volumes (Angstroms**3):
+
+ Primitive cell = 18.681214 Full cell = 74.724856
+
+ Temperature of configuration = 0.000 K
+
+ Pressure of configuration = 0.000 GPa
+
+ Fractional coordinates of asymmetric unit :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Charge Occupancy
+ Label (Frac) (Frac) (Frac) (e) (Frac)
+--------------------------------------------------------------------------------
+ 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000
+ 2 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000
+ 3 O s 0.500000 0.500000 0.500000 -2.86902 1.000000
+--------------------------------------------------------------------------------
+
+
+ Constraints :
+
+--------------------------------------------------------------------------------
+ Constraint no. Unconstrained Constrained Coefficient Offset
+ Variable Variable
+--------------------------------------------------------------------------------
+ 1 Strain 1 Strain 2 1.00000 0.0000
+ 2 Strain 1 Strain 3 1.00000 0.0000
+--------------------------------------------------------------------------------
+
+
+********************************************************************************
+* General input information *
+********************************************************************************
+
+ Species output for all configurations :
+
+--------------------------------------------------------------------------------
+ Species Type Atomic Atomic Charge Radii (Angs) Library
+ Number Mass (e) Cova Ionic VDW Symbol
+--------------------------------------------------------------------------------
+ Li Core 3 6.94 1.000000 0.680 0.000 1.800
+ O Core 8 16.00 0.869020 0.730 0.000 1.360
+ Mg Core 12 24.31 2.000000 1.100 0.000 1.640
+ O Shell 8 0.00 -2.869020 0.730 0.000 1.360
+--------------------------------------------------------------------------------
+
+
+ Lattice summation method = Ewald (3-D)
+ = Parry (2-D)
+ = Saunders et al (1-D)
+ Accuracy factor for lattice sums = 12.000
+
+
+ Time limit = Infinity
+
+ Maximum range for interatomic potentials = 100000.000000 Angstroms
+
+ General interatomic potentials :
+
+--------------------------------------------------------------------------------
+Atom Types Potential A B C D Cutoffs(Ang)
+ 1 2 Min Max
+--------------------------------------------------------------------------------
+Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000
+Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000
+O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000
+O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800
+--------------------------------------------------------------------------------
+
+********************************************************************************
+* Output for configuration 1 *
+********************************************************************************
+
+
+ Components of energy :
+
+--------------------------------------------------------------------------------
+ Interatomic potentials = 7.01578450 eV
+ Monopole - monopole (real) = -4.34238722 eV
+ Monopole - monopole (recip)= -43.45344934 eV
+ Monopole - monopole (total)= -47.79583656 eV
+--------------------------------------------------------------------------------
+ Total lattice energy :
+ Primitive unit cell = -40.78005207 eV
+ Non-primitive unit cell = -163.12020827 eV
+--------------------------------------------------------------------------------
+ Total lattice energy (in kJmol-1):
+ Primitive unit cell = -3934.6516 kJ/(mole unit cells)
+ Non-primitive unit cell = -15738.6066 kJ/(mole unit cells)
+--------------------------------------------------------------------------------
+
+
+ Number of variables = 1
+
+ Maximum number of calculations = 1000
+ Maximum Hessian update interval = 10
+ Maximum step size = 1.000000000
+ Maximum parameter tolerance = 0.000010000
+ Maximum function tolerance = 0.000010000
+ Maximum gradient tolerance = 0.001000000
+ Maximum gradient component = 0.010000000
+
+ Symmetry constrained optimisation
+
+ Symmetry used for second derivatives
+
+ Cell parameters to be optimised using strains
+
+ Newton-Raphson optimiser to be used
+
+ BFGS hessian update to be used
+
+ Start of bulk optimisation :
+
+ Cycle: 0 Energy: -40.780052 Gnorm: 3.180029 CPU: 0.005
+ ** Hessian calculated **
+ Cycle: 1 Energy: -40.798930 Gnorm: 0.023749 CPU: 0.007
+
+
+ **** Optimisation achieved ****
+
+
+ Final energy = -40.79893139 eV
+ Final Gnorm = 0.00000308
+
+ Components of energy :
+
+--------------------------------------------------------------------------------
+ Interatomic potentials = 6.42580798 eV
+ Monopole - monopole (real) = -4.29050142 eV
+ Monopole - monopole (recip)= -42.93423795 eV
+ Monopole - monopole (total)= -47.22473937 eV
+--------------------------------------------------------------------------------
+ Total lattice energy :
+ Primitive unit cell = -40.79893139 eV
+ Non-primitive unit cell = -163.19572558 eV
+--------------------------------------------------------------------------------
+ Total lattice energy (in kJmol-1):
+ Primitive unit cell = -3936.4732 kJ/(mole unit cells)
+ Non-primitive unit cell = -15745.8928 kJ/(mole unit cells)
+--------------------------------------------------------------------------------
+
+ Final asymmetric unit coordinates :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Radius
+ Label (Frac) (Frac) (Frac) (Angs)
+--------------------------------------------------------------------------------
+ 1 O c 0.500000 0.500000 0.500000 0.000000
+ 2 Mg c 0.000000 0.000000 0.000000 0.000000
+ 3 O s 0.500000 0.500000 0.500000 0.000000
+--------------------------------------------------------------------------------
+
+ Final Cartesian lattice vectors (Angstroms) :
+
+ 0.000000 2.131468 2.131468
+ 2.131468 0.000000 2.131468
+ 2.131468 2.131468 0.000000
+
+
+ Final cell parameters and derivatives :
+
+--------------------------------------------------------------------------------
+ a 3.014351 Angstrom dE/de1(xx) 0.000003 eV/strain
+ b 3.014351 Angstrom dE/de2(yy) 0.000000 eV/strain
+ c 3.014351 Angstrom dE/de3(zz) 0.000000 eV/strain
+ alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain
+ beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain
+ gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain
+--------------------------------------------------------------------------------
+
+ Primitive cell volume = 19.367189 Angs**3
+
+ Density of cell = 3.456227 g/cm**3
+
+ Non-primitive lattice parameters :
+
+ a = 4.262936 b = 4.262936 c = 4.262936
+ alpha= 90.000000 beta= 90.000000 gamma= 90.000000
+
+ Non-primitive cell volume = 77.468756 Angs**3
+
+
+ Final internal derivatives :
+
+--------------------------------------------------------------------------------
+ No. Atomic a b c Radius
+ Label (eV) (eV) (eV) (eV/Angs)
+--------------------------------------------------------------------------------
+ 1 O c 0.000000 0.000000 0.000000 0.000000
+ 2 Mg c 0.000000 0.000000 0.000000 0.000000
+ 3 O s 0.000000 0.000000 0.000000 0.000000
+--------------------------------------------------------------------------------
+ Maximum abs 0.000000 0.000000 0.000000 0.000000
+--------------------------------------------------------------------------------
+
+
+ Born effective charge tensors :
+
+-------------------------------------------------------------------------------
+ Atom x y z
+-------------------------------------------------------------------------------
+ 1 O x -2.0405 -0.0000 0.0000
+ y -0.0000 -2.0405 -0.0000
+ z 0.0000 -0.0000 -2.0405
+-------------------------------------------------------------------------------
+ 2 Mg x 2.0405 0.0000 -0.0000
+ y 0.0000 2.0405 0.0000
+ z -0.0000 0.0000 2.0405
+-------------------------------------------------------------------------------
+
+
+
+
+ Elastic Constant Matrix: (Units=GPa)
+
+-------------------------------------------------------------------------------
+ Indices 1 2 3 4 5 6
+-------------------------------------------------------------------------------
+ 1 342.5547 180.2137 180.2137 -0.0000 -0.0000 -0.0000
+ 2 180.2137 342.5547 180.2137 0.0000 -0.0000 -0.0000
+ 3 180.2137 180.2137 342.5547 0.0000 -0.0000 -0.0000
+ 4 -0.0000 0.0000 0.0000 180.2137 -0.0000 -0.0000
+ 5 -0.0000 -0.0000 -0.0000 -0.0000 180.2137 -0.0000
+ 6 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 180.2137
+-------------------------------------------------------------------------------
+
+
+ Elastic Compliance Matrix: (Units=1/GPa)
+
+-------------------------------------------------------------------------------
+ Indices 1 2 3 4 5 6
+-------------------------------------------------------------------------------
+ 1 0.004581 -0.001579 -0.001579 0.000000 0.000000 -0.000000
+ 2 -0.001579 0.004581 -0.001579 -0.000000 -0.000000 0.000000
+ 3 -0.001579 -0.001579 0.004581 -0.000000 0.000000 0.000000
+ 4 0.000000 -0.000000 -0.000000 0.005549 0.000000 0.000000
+ 5 0.000000 -0.000000 0.000000 0.000000 0.005549 0.000000
+ 6 -0.000000 0.000000 0.000000 0.000000 0.000000 0.005549
+-------------------------------------------------------------------------------
+
+ Mechanical properties :
+
+-------------------------------------------------------------------------------
+ Convention : Reuss Voigt Hill
+-------------------------------------------------------------------------------
+ Bulk Modulus (GPa) = 234.32737 234.32737 234.32737
+ Shear Modulus (GPa) = 121.10527 140.59643 130.85085
+-------------------------------------------------------------------------------
+ Velocity S-wave (km/s) = 5.91944 6.37802 6.15300
+ Velocity P-wave (km/s) = 10.70132 11.04706 10.87556
+-------------------------------------------------------------------------------
+ Compressibility (1/GPa) = 0.00426753
+-------------------------------------------------------------------------------
+ Stress axis : x y z
+-------------------------------------------------------------------------------
+ Youngs Moduli (GPa) = 218.30473 218.30473 218.30473
+-------------------------------------------------------------------------------
+ Poissons Ratio (x) = 0.34473 0.34473
+ Poissons Ratio (y) = 0.34473 0.34473
+ Poissons Ratio (z) = 0.34473 0.34473
+-------------------------------------------------------------------------------
+
+
+ Piezoelectric Strain Matrix: (Units=C/m**2)
+
+-------------------------------------------------------------------------------
+ Indices 1 2 3 4 5 6
+-------------------------------------------------------------------------------
+ x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+-------------------------------------------------------------------------------
+
+
+ Piezoelectric Stress Matrix: (Units=10**-11 C/N)
+
+-------------------------------------------------------------------------------
+ Indices 1 2 3 4 5 6
+-------------------------------------------------------------------------------
+ x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ y 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
+ z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
+-------------------------------------------------------------------------------
+
+
+ Static dielectric constant tensor :
+
+-------------------------------------------------------------------------------
+ x y z
+-------------------------------------------------------------------------------
+ x 10.87129 0.00000 -0.00000
+ y 0.00000 10.87129 0.00000
+ z -0.00000 0.00000 10.87129
+--------------------------------------------------------------------------------
+
+ High frequency dielectric constant tensor :
+
+-------------------------------------------------------------------------------
+ x y z
+-------------------------------------------------------------------------------
+ x 2.16136 0.00000 0.00000
+ y 0.00000 2.16136 -0.00000
+ z 0.00000 -0.00000 2.16136
+-------------------------------------------------------------------------------
+
+ Static refractive indices :
+
+-------------------------------------------------------------------------------
+ 1 = 3.29716 2 = 3.29716 3 = 3.29716
+-------------------------------------------------------------------------------
+
+ High frequency refractive indices :
+
+-------------------------------------------------------------------------------
+ 1 = 1.47016 2 = 1.47016 3 = 1.47016
+-------------------------------------------------------------------------------
+
+
+ Time to end of optimisation = 0.0108 seconds
+
+********************************************************************************
+* Defect calculation for configuration 1 : *
+********************************************************************************
+
+ Total number of defects = 1
+
+ Total charge on defect = -1.00
+
+ Defect centre is at atom Mg
+
+ Region 1 radius = 4.0000 Number of ions = 41
+
+ Number of symmetry inequivalent region 1 ions = 6
+
+ Region 2 radius = 10.0000 Number of ions = 656
+
+ Number of symmetry inequivalent region 2a ions = 29
+
+ Region 2a mode = 4 : screened electrostatics due to region 1
+ neglect correction to region 1 forces from 2a
+ region 2a displacements based on defects only
+
+ Region 2a ions will only interact with defects in region 1
+
+ Impurities:
+
+--------------------------------------------------------------------------------
+ Specification type Symbol/Number x y z
+--------------------------------------------------------------------------------
+ Symbol/Symbol Li Mg
+--------------------------------------------------------------------------------
+
+
+ Region 1 (Absolute coordinates) :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Charge Occupancy
+ Label (Angs) (Angs) (Angs) (e)
+--------------------------------------------------------------------------------
+ 1 Li c 0.0000 0.0000 0.0000 1.00000 1.00000
+ 2 O c -2.1315 0.0000 0.0000 0.86902 1.00000
+ 3 O c 0.0000 2.1315 0.0000 0.86902 1.00000
+ 4 O c 0.0000 0.0000 2.1315 0.86902 1.00000
+ 5 O c 0.0000 0.0000 -2.1315 0.86902 1.00000
+ 6 O c 0.0000 -2.1315 0.0000 0.86902 1.00000
+ 7 O c 2.1315 0.0000 0.0000 0.86902 1.00000
+ 8 Mg c 2.1315 2.1315 0.0000 2.00000 1.00000
+ 9 Mg c -2.1315 -2.1315 0.0000 2.00000 1.00000
+ 10 Mg c 2.1315 0.0000 2.1315 2.00000 1.00000
+ 11 Mg c 0.0000 -2.1315 2.1315 2.00000 1.00000
+ 12 Mg c -2.1315 0.0000 -2.1315 2.00000 1.00000
+ 13 Mg c 0.0000 2.1315 -2.1315 2.00000 1.00000
+ 14 Mg c 0.0000 2.1315 2.1315 2.00000 1.00000
+ 15 Mg c -2.1315 0.0000 2.1315 2.00000 1.00000
+ 16 Mg c -2.1315 2.1315 0.0000 2.00000 1.00000
+ 17 Mg c 0.0000 -2.1315 -2.1315 2.00000 1.00000
+ 18 Mg c 2.1315 0.0000 -2.1315 2.00000 1.00000
+ 19 Mg c 2.1315 -2.1315 0.0000 2.00000 1.00000
+ 20 O c 2.1315 2.1315 2.1315 0.86902 1.00000
+ 21 O c -2.1315 -2.1315 2.1315 0.86902 1.00000
+ 22 O c -2.1315 2.1315 -2.1315 0.86902 1.00000
+ 23 O c -2.1315 2.1315 2.1315 0.86902 1.00000
+ 24 O c -2.1315 -2.1315 -2.1315 0.86902 1.00000
+ 25 O c 2.1315 2.1315 -2.1315 0.86902 1.00000
+ 26 O c 2.1315 -2.1315 2.1315 0.86902 1.00000
+ 27 O c 2.1315 -2.1315 -2.1315 0.86902 1.00000
+ 28 O s -2.1315 0.0000 0.0000 -2.86902 1.00000
+ 29 O s 0.0000 2.1315 0.0000 -2.86902 1.00000
+ 30 O s 0.0000 0.0000 2.1315 -2.86902 1.00000
+ 31 O s 0.0000 0.0000 -2.1315 -2.86902 1.00000
+ 32 O s 0.0000 -2.1315 0.0000 -2.86902 1.00000
+ 33 O s 2.1315 0.0000 0.0000 -2.86902 1.00000
+ 34 O s 2.1315 2.1315 2.1315 -2.86902 1.00000
+ 35 O s -2.1315 -2.1315 2.1315 -2.86902 1.00000
+ 36 O s -2.1315 2.1315 -2.1315 -2.86902 1.00000
+ 37 O s -2.1315 2.1315 2.1315 -2.86902 1.00000
+ 38 O s -2.1315 -2.1315 -2.1315 -2.86902 1.00000
+ 39 O s 2.1315 2.1315 -2.1315 -2.86902 1.00000
+ 40 O s 2.1315 -2.1315 2.1315 -2.86902 1.00000
+ 41 O s 2.1315 -2.1315 -2.1315 -2.86902 1.00000
+--------------------------------------------------------------------------------
+
+
+
+ Symmetry reduced region 1 (Relative to defect centre) :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Radius Multiplicity
+ Label (Angs) (Angs) (Angs) (Angs)
+--------------------------------------------------------------------------------
+ 1 Li c 0.0000 0.0000 0.0000 0.0000 1 Defect
+ 2 O c -2.1315 * 0.0000 0.0000 0.0000 6
+ 3 Mg c 2.1315 * 2.1315 0.0000 0.0000 12
+ 4 O c 2.1315 * 2.1315 2.1315 0.0000 8
+ 5 O s -2.1315 * 0.0000 0.0000 0.0000 6
+ 6 O s 2.1315 * 2.1315 2.1315 0.0000 8
+--------------------------------------------------------------------------------
+
+
+ Constraints on symmetry reduced coordinates :
+
+--------------------------------------------------------------------------------
+ Constraint no. Unconstrained Constrained Coefficient
+ Variable Variable
+--------------------------------------------------------------------------------
+ 1 3 x 3 y 1.00000
+ 2 4 x 4 y 1.00000
+ 3 4 x 4 z 1.00000
+ 4 6 x 6 y 1.00000
+ 5 6 x 6 z 1.00000
+--------------------------------------------------------------------------------
+
+
+ Components of defect energy :
+
+--------------------------------------------------------------------------------
+ Region 1 - region 1 = 23.86459456 eV
+ Region 1 - region 2a (unrelaxed) = -5.21854591 eV
+ Region 1 - 2a (relaxed - correction) = -1.96402038 eV
+ Region 1 (Total) = 16.68202827 eV
+ Region 2a = 0.98154186 eV
+ Region 2b = -0.63808627 eV
+--------------------------------------------------------------------------------
+ Total defect energy = 17.02548386 eV
+--------------------------------------------------------------------------------
+
+ Largest displacement in region 2 = 0.0167 Angstroms
+
+
+ Number of variables = 5
+
+ Maximum number of calculations = 1000
+ Maximum Hessian update interval = 10
+ Maximum step size = 1.0000000
+ Maximum parameter tolerance = 0.0000100
+ Maximum function tolerance = 0.0000100
+ Maximum gradient tolerance = 0.0010000
+
+ Symmetry adapted optimisation
+
+ Symmetry to be used for second derivatives
+
+ Newton-Raphson optimiser to be used
+
+ BFGS hessian update to be used
+
+ Start of defect optimisation :
+
+ Cycle: 0 Defect Energy: 17.025484 Gnorm: 16.225731 CPU: 0.020
+ ** Hessian calculated **
+ Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.025
+ Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.027
+ Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.028
+ Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.029
+ Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.030
+ Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.032
+ Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.033
+ Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.034
+ Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.035
+ Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.037
+ ** Hessian calculated **
+ Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.040
+ Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.041
+ Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.042
+ Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.044
+ Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.045
+ Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.047
+ Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.048
+ Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.049
+ Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.052
+
+
+ **** Optimisation achieved ****
+
+
+ Final defect energy = 14.89933321
+ Final defect Gnorm = 0.00091788
+
+ Components of defect energy :
+
+--------------------------------------------------------------------------------
+ Region 1 - region 1 = 21.34370867 eV
+ Region 1 - region 2a (unrelaxed) = -4.98892959 eV
+ Region 1 - 2a (relaxed - correction) = -1.62995126 eV
+ Region 1 (Total) = 14.72482783 eV
+ Region 2a = 0.81259165 eV
+ Region 2b = -0.63808627 eV
+--------------------------------------------------------------------------------
+ Total defect energy = 14.89933321 eV
+--------------------------------------------------------------------------------
+
+ Largest displacement in region 2 = 0.0167 Angstroms
+
+ Final coordinates of region 1 :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Radius Charge
+ Label (Angs) (Angs) (Angs) (Angs) (e)
+--------------------------------------------------------------------------------
+ 1 Li c 0.000000 0.000000 0.000000 0.000000 1.000000
+ 2 O c -2.174952 0.000000 0.000000 0.000000 0.869020
+ 3 O c 0.000000 2.174952 0.000000 0.000000 0.869020
+ 4 O c 0.000000 0.000000 2.174952 0.000000 0.869020
+ 5 O c 0.000000 0.000000 -2.174952 0.000000 0.869020
+ 6 O c 0.000000 -2.174952 0.000000 0.000000 0.869020
+ 7 O c 2.174952 0.000000 0.000000 0.000000 0.869020
+ 8 Mg c 2.086283 2.086283 0.000000 0.000000 2.000000
+ 9 Mg c -2.086283 -2.086283 0.000000 0.000000 2.000000
+ 10 Mg c 2.086283 0.000000 2.086283 0.000000 2.000000
+ 11 Mg c 0.000000 -2.086283 2.086283 0.000000 2.000000
+ 12 Mg c -2.086283 0.000000 -2.086283 0.000000 2.000000
+ 13 Mg c 0.000000 2.086283 -2.086283 0.000000 2.000000
+ 14 Mg c 0.000000 2.086283 2.086283 0.000000 2.000000
+ 15 Mg c -2.086283 0.000000 2.086283 0.000000 2.000000
+ 16 Mg c -2.086283 2.086283 0.000000 0.000000 2.000000
+ 17 Mg c 0.000000 -2.086283 -2.086283 0.000000 2.000000
+ 18 Mg c 2.086283 0.000000 -2.086283 0.000000 2.000000
+ 19 Mg c 2.086283 -2.086283 0.000000 0.000000 2.000000
+ 20 O c 2.146397 2.146397 2.146397 0.000000 0.869020
+ 21 O c -2.146397 -2.146397 2.146397 0.000000 0.869020
+ 22 O c -2.146397 2.146397 -2.146397 0.000000 0.869020
+ 23 O c -2.146397 2.146397 2.146397 0.000000 0.869020
+ 24 O c -2.146397 -2.146397 -2.146397 0.000000 0.869020
+ 25 O c 2.146397 2.146397 -2.146397 0.000000 0.869020
+ 26 O c 2.146397 -2.146397 2.146397 0.000000 0.869020
+ 27 O c 2.146397 -2.146397 -2.146397 0.000000 0.869020
+ 28 O s -2.192746 0.000000 0.000000 0.000000 -2.869020
+ 29 O s 0.000000 2.192746 0.000000 0.000000 -2.869020
+ 30 O s 0.000000 0.000000 2.192746 0.000000 -2.869020
+ 31 O s 0.000000 0.000000 -2.192746 0.000000 -2.869020
+ 32 O s 0.000000 -2.192746 0.000000 0.000000 -2.869020
+ 33 O s 2.192746 0.000000 0.000000 0.000000 -2.869020
+ 34 O s 2.147472 2.147472 2.147472 0.000000 -2.869020
+ 35 O s -2.147472 -2.147472 2.147472 0.000000 -2.869020
+ 36 O s -2.147472 2.147472 -2.147472 0.000000 -2.869020
+ 37 O s -2.147472 2.147472 2.147472 0.000000 -2.869020
+ 38 O s -2.147472 -2.147472 -2.147472 0.000000 -2.869020
+ 39 O s 2.147472 2.147472 -2.147472 0.000000 -2.869020
+ 40 O s 2.147472 -2.147472 2.147472 0.000000 -2.869020
+ 41 O s 2.147472 -2.147472 -2.147472 0.000000 -2.869020
+--------------------------------------------------------------------------------
+
+ Final coordinates of symmetry reduced region 1 (relative to defect centre):
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Charge
+ Label (Angs) (Angs) (Angs) (e)
+--------------------------------------------------------------------------------
+ 1 Li c 0.000000 0.000000 0.000000 1.000000
+ 2 O c -2.174952 0.000000 0.000000 0.869020
+ 3 Mg c 2.086283 2.086283 0.000000 2.000000
+ 4 O c 2.146397 2.146397 2.146397 0.869020
+ 5 O s -2.192746 0.000000 0.000000 -2.869020
+ 6 O s 2.147472 2.147472 2.147472 -2.869020
+--------------------------------------------------------------------------------
+
+
+ Final derivatives for region 1 :
+
+--------------------------------------------------------------------------------
+ No. Atomic x y z Radius
+ Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs)
+--------------------------------------------------------------------------------
+ 1 Li c 0.000000 0.000000 0.000000 0.000000
+ 2 O c -0.000725 0.000000 0.000000 0.000000
+ 3 Mg c 0.001475 0.000000 0.000000 0.000000
+ 4 O c 0.001316 0.000000 0.000000 0.000000
+ 5 O s 0.002031 0.000000 0.000000 0.000000
+ 6 O s -0.003536 0.000000 0.000000 0.000000
+--------------------------------------------------------------------------------
+
+
+ Time to end of optimisation = 0.0543 seconds
+
+
+ Peak dynamic memory used = 1.15 MB
+
+
+ Timing analysis for GULP :
+
+--------------------------------------------------------------------------------
+ Task / Subroutine Time (Seconds)
+--------------------------------------------------------------------------------
+ Calculation of reciprocal space energy and derivatives 0.0001
+ Calculation of reciprocal space energy using symmetry 0.0002
+ Calculation of real space energy and derivatives 0.0009
+ Calculation of real space energy using symmetry 0.0046
+ Calculation for region 1 energy and derivatives (2-b) 0.0202
+ Calculation for region 2a energy 0.0181
+ Symmetry generation of equivalent positions 0.0013
+--------------------------------------------------------------------------------
+ Total CPU time 0.0546
+--------------------------------------------------------------------------------
+
+
+ Job Finished at 09:00.37 29th July 2013
+
diff --git a/tests/data/parsers/siesta/Fe/0_NORMAL_EXIT b/tests/data/parsers/siesta/Fe/0_NORMAL_EXIT
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY b/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY
new file mode 100644
index 0000000000000000000000000000000000000000..935d6925f4643ef39ad244da827801c896bc02f9
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY
@@ -0,0 +1,4 @@
+ -781.661100352839
+ The above number is the electronic (free)energy: -782.245184605702
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3157.60434043713
diff --git a/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY b/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY
new file mode 100644
index 0000000000000000000000000000000000000000..f2108180fa3ab89a585dae1d691d8d00d381a543
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY
@@ -0,0 +1,5 @@
+ -781.661095142134
+ The above number is the electronic (free) harris energy:
+ -782.245179394998
+ Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa)
+ times the orbital volume (in Bohr**3): 3157.60434043713
diff --git a/tests/data/parsers/siesta/Fe/CLOCK b/tests/data/parsers/siesta/Fe/CLOCK
new file mode 100644
index 0000000000000000000000000000000000000000..704f6057720e765ad255bd80802f3070910878d8
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/CLOCK
@@ -0,0 +1,27 @@
+Start of run 0.000
+-------------- end of scf step 8.193
+-------------- end of scf step 13.761
+-------------- end of scf step 19.324
+-------------- end of scf step 24.887
+-------------- end of scf step 30.448
+-------------- end of scf step 36.029
+-------------- end of scf step 41.605
+-------------- end of scf step 47.138
+-------------- end of scf step 52.682
+-------------- end of scf step 58.244
+-------------- end of scf step 63.812
+-------------- end of scf step 69.371
+-------------- end of scf step 74.936
+-------------- end of scf step 80.453
+-------------- end of scf step 86.019
+-------------- end of scf step 91.575
+-------------- end of scf step 97.126
+-------------- end of scf step 102.693
+-------------- end of scf step 108.203
+-------------- end of scf step 113.758
+-------------- end of scf step 119.331
+-------------- end of scf step 124.903
+-------------- end of scf step 130.455
+-------------- end of scf step 136.027
+--- end of geometry step 136.960
+End of run 137.902
diff --git a/tests/data/parsers/siesta/Fe/FORCE_STRESS b/tests/data/parsers/siesta/Fe/FORCE_STRESS
new file mode 100644
index 0000000000000000000000000000000000000000..272d3690febef52188c3a03686351d6ed61db817
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/FORCE_STRESS
@@ -0,0 +1,6 @@
+ -57.4935089892
+ -0.000072632 -0.000035391 -0.000035391
+ -0.000035391 -0.000072632 0.000035391
+ -0.000035391 0.000035391 -0.000072631
+ 1
+ 1 26 -0.000000000 0.000000000 -0.000000000 Fe
diff --git a/tests/data/parsers/siesta/Fe/Fe.BONDS b/tests/data/parsers/siesta/Fe/Fe.BONDS
new file mode 100644
index 0000000000000000000000000000000000000000..cb41599cf718b29a6be548ee80ec92b99fa9502c
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.BONDS
@@ -0,0 +1,15 @@
+Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118
+ 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235
+ 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235
+ 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000
diff --git a/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL b/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL
new file mode 100644
index 0000000000000000000000000000000000000000..cb41599cf718b29a6be548ee80ec92b99fa9502c
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL
@@ -0,0 +1,15 @@
+Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118
+ 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118
+ 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118
+ 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235
+ 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000
+ 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235
+ 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000
diff --git a/tests/data/parsers/siesta/Fe/Fe.DM b/tests/data/parsers/siesta/Fe/Fe.DM
new file mode 100644
index 0000000000000000000000000000000000000000..1aecec5eb8dd113f8db015b09c3717d436bd1813
Binary files /dev/null and b/tests/data/parsers/siesta/Fe/Fe.DM differ
diff --git a/tests/data/parsers/siesta/Fe/Fe.EIG b/tests/data/parsers/siesta/Fe/Fe.EIG
new file mode 100644
index 0000000000000000000000000000000000000000..fa1913faa1e306a2eab4461f78eb0773d2ad1cc2
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.EIG
@@ -0,0 +1,3299 @@
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diff --git a/tests/data/parsers/siesta/Fe/Fe.FA b/tests/data/parsers/siesta/Fe/Fe.FA
new file mode 100644
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diff --git a/tests/data/parsers/siesta/Fe/Fe.KP b/tests/data/parsers/siesta/Fe/Fe.KP
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diff --git a/tests/data/parsers/siesta/Fe/Fe.ORB_INDX b/tests/data/parsers/siesta/Fe/Fe.ORB_INDX
new file mode 100644
index 0000000000000000000000000000000000000000..77c6e02608ec5b820dfb6ba1ca346ae6d9ff9e48
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.ORB_INDX
@@ -0,0 +1,5167 @@
+ 15 5145 = orbitals in unit cell and supercell. See end of file.
+
+ io ia is spec iao n l m z p sym rc isc iuo
+ 1 1 1 Fe 1 4 0 0 1 F s 6.001 0 0 0 1
+ 2 1 1 Fe 2 4 0 0 2 F s 5.853 0 0 0 2
+ 3 1 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 0 3
+ 4 1 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 0 4
+ 5 1 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 0 5
+ 6 1 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 0 6
+ 7 1 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 0 7
+ 8 1 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 0 8
+ 9 1 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 0 9
+ 10 1 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 0 10
+ 11 1 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 0 11
+ 12 1 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 0 12
+ 13 1 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 0 13
+ 14 1 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 0 14
+ 15 1 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 0 15
+ 16 2 1 Fe 1 4 0 0 1 F s 6.001 1 0 0 1
+ 17 2 1 Fe 2 4 0 0 2 F s 5.853 1 0 0 2
+ 18 2 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 0 3
+ 19 2 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 0 4
+ 20 2 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 0 5
+ 21 2 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 0 6
+ 22 2 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 0 7
+ 23 2 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 0 8
+ 24 2 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 0 9
+ 25 2 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 0 10
+ 26 2 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 0 11
+ 27 2 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 0 12
+ 28 2 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 0 13
+ 29 2 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 0 14
+ 30 2 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 0 15
+ 31 3 1 Fe 1 4 0 0 1 F s 6.001 2 0 0 1
+ 32 3 1 Fe 2 4 0 0 2 F s 5.853 2 0 0 2
+ 33 3 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 0 3
+ 34 3 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 0 4
+ 35 3 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 0 5
+ 36 3 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 0 6
+ 37 3 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 0 7
+ 38 3 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 0 8
+ 39 3 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 0 9
+ 40 3 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 0 10
+ 41 3 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 0 11
+ 42 3 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 0 12
+ 43 3 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 0 13
+ 44 3 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 0 14
+ 45 3 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 0 15
+ 46 4 1 Fe 1 4 0 0 1 F s 6.001 3 0 0 1
+ 47 4 1 Fe 2 4 0 0 2 F s 5.853 3 0 0 2
+ 48 4 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 0 3
+ 49 4 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 0 4
+ 50 4 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 0 5
+ 51 4 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 0 6
+ 52 4 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 0 7
+ 53 4 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 0 8
+ 54 4 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 0 9
+ 55 4 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 0 10
+ 56 4 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 0 11
+ 57 4 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 0 12
+ 58 4 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 0 13
+ 59 4 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 0 14
+ 60 4 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 0 15
+ 61 5 1 Fe 1 4 0 0 1 F s 6.001 -3 0 0 1
+ 62 5 1 Fe 2 4 0 0 2 F s 5.853 -3 0 0 2
+ 63 5 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 0 3
+ 64 5 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 0 4
+ 65 5 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 0 5
+ 66 5 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 0 6
+ 67 5 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 0 7
+ 68 5 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 0 8
+ 69 5 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 0 9
+ 70 5 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 0 10
+ 71 5 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 0 11
+ 72 5 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 0 12
+ 73 5 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 0 13
+ 74 5 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 0 14
+ 75 5 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 0 15
+ 76 6 1 Fe 1 4 0 0 1 F s 6.001 -2 0 0 1
+ 77 6 1 Fe 2 4 0 0 2 F s 5.853 -2 0 0 2
+ 78 6 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 0 3
+ 79 6 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 0 4
+ 80 6 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 0 5
+ 81 6 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 0 6
+ 82 6 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 0 7
+ 83 6 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 0 8
+ 84 6 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 0 9
+ 85 6 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 0 10
+ 86 6 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 0 11
+ 87 6 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 0 12
+ 88 6 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 0 13
+ 89 6 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 0 14
+ 90 6 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 0 15
+ 91 7 1 Fe 1 4 0 0 1 F s 6.001 -1 0 0 1
+ 92 7 1 Fe 2 4 0 0 2 F s 5.853 -1 0 0 2
+ 93 7 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 0 3
+ 94 7 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 0 4
+ 95 7 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 0 5
+ 96 7 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 0 6
+ 97 7 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 0 7
+ 98 7 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 0 8
+ 99 7 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 0 9
+ 100 7 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 0 10
+ 101 7 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 0 11
+ 102 7 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 0 12
+ 103 7 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 0 13
+ 104 7 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 0 14
+ 105 7 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 0 15
+ 106 8 1 Fe 1 4 0 0 1 F s 6.001 0 1 0 1
+ 107 8 1 Fe 2 4 0 0 2 F s 5.853 0 1 0 2
+ 108 8 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 0 3
+ 109 8 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 0 4
+ 110 8 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 0 5
+ 111 8 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 0 6
+ 112 8 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 0 7
+ 113 8 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 0 8
+ 114 8 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 0 9
+ 115 8 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 0 10
+ 116 8 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 0 11
+ 117 8 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 0 12
+ 118 8 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 0 13
+ 119 8 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 0 14
+ 120 8 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 0 15
+ 121 9 1 Fe 1 4 0 0 1 F s 6.001 1 1 0 1
+ 122 9 1 Fe 2 4 0 0 2 F s 5.853 1 1 0 2
+ 123 9 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 0 3
+ 124 9 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 0 4
+ 125 9 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 0 5
+ 126 9 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 0 6
+ 127 9 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 0 7
+ 128 9 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 0 8
+ 129 9 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 0 9
+ 130 9 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 0 10
+ 131 9 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 0 11
+ 132 9 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 0 12
+ 133 9 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 0 13
+ 134 9 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 0 14
+ 135 9 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 0 15
+ 136 10 1 Fe 1 4 0 0 1 F s 6.001 2 1 0 1
+ 137 10 1 Fe 2 4 0 0 2 F s 5.853 2 1 0 2
+ 138 10 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 0 3
+ 139 10 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 0 4
+ 140 10 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 0 5
+ 141 10 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 0 6
+ 142 10 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 0 7
+ 143 10 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 0 8
+ 144 10 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 0 9
+ 145 10 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 0 10
+ 146 10 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 0 11
+ 147 10 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 0 12
+ 148 10 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 0 13
+ 149 10 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 0 14
+ 150 10 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 0 15
+ 151 11 1 Fe 1 4 0 0 1 F s 6.001 3 1 0 1
+ 152 11 1 Fe 2 4 0 0 2 F s 5.853 3 1 0 2
+ 153 11 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 0 3
+ 154 11 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 0 4
+ 155 11 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 0 5
+ 156 11 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 0 6
+ 157 11 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 0 7
+ 158 11 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 0 8
+ 159 11 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 0 9
+ 160 11 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 0 10
+ 161 11 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 0 11
+ 162 11 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 0 12
+ 163 11 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 0 13
+ 164 11 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 0 14
+ 165 11 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 0 15
+ 166 12 1 Fe 1 4 0 0 1 F s 6.001 -3 1 0 1
+ 167 12 1 Fe 2 4 0 0 2 F s 5.853 -3 1 0 2
+ 168 12 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 0 3
+ 169 12 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 0 4
+ 170 12 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 0 5
+ 171 12 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 0 6
+ 172 12 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 0 7
+ 173 12 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 0 8
+ 174 12 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 0 9
+ 175 12 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 0 10
+ 176 12 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 0 11
+ 177 12 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 0 12
+ 178 12 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 0 13
+ 179 12 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 0 14
+ 180 12 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 0 15
+ 181 13 1 Fe 1 4 0 0 1 F s 6.001 -2 1 0 1
+ 182 13 1 Fe 2 4 0 0 2 F s 5.853 -2 1 0 2
+ 183 13 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 0 3
+ 184 13 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 0 4
+ 185 13 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 0 5
+ 186 13 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 0 6
+ 187 13 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 0 7
+ 188 13 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 0 8
+ 189 13 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 0 9
+ 190 13 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 0 10
+ 191 13 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 0 11
+ 192 13 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 0 12
+ 193 13 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 0 13
+ 194 13 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 0 14
+ 195 13 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 0 15
+ 196 14 1 Fe 1 4 0 0 1 F s 6.001 -1 1 0 1
+ 197 14 1 Fe 2 4 0 0 2 F s 5.853 -1 1 0 2
+ 198 14 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 0 3
+ 199 14 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 0 4
+ 200 14 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 0 5
+ 201 14 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 0 6
+ 202 14 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 0 7
+ 203 14 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 0 8
+ 204 14 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 0 9
+ 205 14 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 0 10
+ 206 14 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 0 11
+ 207 14 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 0 12
+ 208 14 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 0 13
+ 209 14 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 0 14
+ 210 14 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 0 15
+ 211 15 1 Fe 1 4 0 0 1 F s 6.001 0 2 0 1
+ 212 15 1 Fe 2 4 0 0 2 F s 5.853 0 2 0 2
+ 213 15 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 0 3
+ 214 15 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 0 4
+ 215 15 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 0 5
+ 216 15 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 0 6
+ 217 15 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 0 7
+ 218 15 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 0 8
+ 219 15 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 0 9
+ 220 15 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 0 10
+ 221 15 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 0 11
+ 222 15 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 0 12
+ 223 15 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 0 13
+ 224 15 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 0 14
+ 225 15 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 0 15
+ 226 16 1 Fe 1 4 0 0 1 F s 6.001 1 2 0 1
+ 227 16 1 Fe 2 4 0 0 2 F s 5.853 1 2 0 2
+ 228 16 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 0 3
+ 229 16 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 0 4
+ 230 16 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 0 5
+ 231 16 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 0 6
+ 232 16 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 0 7
+ 233 16 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 0 8
+ 234 16 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 0 9
+ 235 16 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 0 10
+ 236 16 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 0 11
+ 237 16 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 0 12
+ 238 16 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 0 13
+ 239 16 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 0 14
+ 240 16 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 0 15
+ 241 17 1 Fe 1 4 0 0 1 F s 6.001 2 2 0 1
+ 242 17 1 Fe 2 4 0 0 2 F s 5.853 2 2 0 2
+ 243 17 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 0 3
+ 244 17 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 0 4
+ 245 17 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 0 5
+ 246 17 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 0 6
+ 247 17 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 0 7
+ 248 17 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 0 8
+ 249 17 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 0 9
+ 250 17 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 0 10
+ 251 17 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 0 11
+ 252 17 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 0 12
+ 253 17 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 0 13
+ 254 17 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 0 14
+ 255 17 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 0 15
+ 256 18 1 Fe 1 4 0 0 1 F s 6.001 3 2 0 1
+ 257 18 1 Fe 2 4 0 0 2 F s 5.853 3 2 0 2
+ 258 18 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 0 3
+ 259 18 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 0 4
+ 260 18 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 0 5
+ 261 18 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 0 6
+ 262 18 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 0 7
+ 263 18 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 0 8
+ 264 18 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 0 9
+ 265 18 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 0 10
+ 266 18 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 0 11
+ 267 18 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 0 12
+ 268 18 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 0 13
+ 269 18 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 0 14
+ 270 18 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 0 15
+ 271 19 1 Fe 1 4 0 0 1 F s 6.001 -3 2 0 1
+ 272 19 1 Fe 2 4 0 0 2 F s 5.853 -3 2 0 2
+ 273 19 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 0 3
+ 274 19 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 0 4
+ 275 19 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 0 5
+ 276 19 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 0 6
+ 277 19 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 0 7
+ 278 19 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 0 8
+ 279 19 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 0 9
+ 280 19 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 0 10
+ 281 19 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 0 11
+ 282 19 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 0 12
+ 283 19 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 0 13
+ 284 19 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 0 14
+ 285 19 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 0 15
+ 286 20 1 Fe 1 4 0 0 1 F s 6.001 -2 2 0 1
+ 287 20 1 Fe 2 4 0 0 2 F s 5.853 -2 2 0 2
+ 288 20 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 0 3
+ 289 20 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 0 4
+ 290 20 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 0 5
+ 291 20 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 0 6
+ 292 20 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 0 7
+ 293 20 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 0 8
+ 294 20 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 0 9
+ 295 20 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 0 10
+ 296 20 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 0 11
+ 297 20 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 0 12
+ 298 20 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 0 13
+ 299 20 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 0 14
+ 300 20 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 0 15
+ 301 21 1 Fe 1 4 0 0 1 F s 6.001 -1 2 0 1
+ 302 21 1 Fe 2 4 0 0 2 F s 5.853 -1 2 0 2
+ 303 21 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 0 3
+ 304 21 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 0 4
+ 305 21 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 0 5
+ 306 21 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 0 6
+ 307 21 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 0 7
+ 308 21 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 0 8
+ 309 21 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 0 9
+ 310 21 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 0 10
+ 311 21 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 0 11
+ 312 21 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 0 12
+ 313 21 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 0 13
+ 314 21 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 0 14
+ 315 21 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 0 15
+ 316 22 1 Fe 1 4 0 0 1 F s 6.001 0 3 0 1
+ 317 22 1 Fe 2 4 0 0 2 F s 5.853 0 3 0 2
+ 318 22 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 0 3
+ 319 22 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 0 4
+ 320 22 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 0 5
+ 321 22 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 0 6
+ 322 22 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 0 7
+ 323 22 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 0 8
+ 324 22 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 0 9
+ 325 22 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 0 10
+ 326 22 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 0 11
+ 327 22 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 0 12
+ 328 22 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 0 13
+ 329 22 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 0 14
+ 330 22 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 0 15
+ 331 23 1 Fe 1 4 0 0 1 F s 6.001 1 3 0 1
+ 332 23 1 Fe 2 4 0 0 2 F s 5.853 1 3 0 2
+ 333 23 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 0 3
+ 334 23 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 0 4
+ 335 23 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 0 5
+ 336 23 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 0 6
+ 337 23 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 0 7
+ 338 23 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 0 8
+ 339 23 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 0 9
+ 340 23 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 0 10
+ 341 23 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 0 11
+ 342 23 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 0 12
+ 343 23 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 0 13
+ 344 23 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 0 14
+ 345 23 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 0 15
+ 346 24 1 Fe 1 4 0 0 1 F s 6.001 2 3 0 1
+ 347 24 1 Fe 2 4 0 0 2 F s 5.853 2 3 0 2
+ 348 24 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 0 3
+ 349 24 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 0 4
+ 350 24 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 0 5
+ 351 24 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 0 6
+ 352 24 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 0 7
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+ 1685 113 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 2 5
+ 1686 113 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 2 6
+ 1687 113 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 2 7
+ 1688 113 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 2 8
+ 1689 113 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 2 9
+ 1690 113 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 2 10
+ 1691 113 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 2 11
+ 1692 113 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 2 12
+ 1693 113 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 2 13
+ 1694 113 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 2 14
+ 1695 113 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 2 15
+ 1696 114 1 Fe 1 4 0 0 1 F s 6.001 1 2 2 1
+ 1697 114 1 Fe 2 4 0 0 2 F s 5.853 1 2 2 2
+ 1698 114 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 2 3
+ 1699 114 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 2 4
+ 1700 114 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 2 5
+ 1701 114 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 2 6
+ 1702 114 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 2 7
+ 1703 114 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 2 8
+ 1704 114 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 2 9
+ 1705 114 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 2 10
+ 1706 114 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 2 11
+ 1707 114 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 2 12
+ 1708 114 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 2 13
+ 1709 114 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 2 14
+ 1710 114 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 2 15
+ 1711 115 1 Fe 1 4 0 0 1 F s 6.001 2 2 2 1
+ 1712 115 1 Fe 2 4 0 0 2 F s 5.853 2 2 2 2
+ 1713 115 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 2 3
+ 1714 115 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 2 4
+ 1715 115 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 2 5
+ 1716 115 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 2 6
+ 1717 115 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 2 7
+ 1718 115 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 2 8
+ 1719 115 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 2 9
+ 1720 115 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 2 10
+ 1721 115 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 2 11
+ 1722 115 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 2 12
+ 1723 115 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 2 13
+ 1724 115 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 2 14
+ 1725 115 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 2 15
+ 1726 116 1 Fe 1 4 0 0 1 F s 6.001 3 2 2 1
+ 1727 116 1 Fe 2 4 0 0 2 F s 5.853 3 2 2 2
+ 1728 116 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 2 3
+ 1729 116 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 2 4
+ 1730 116 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 2 5
+ 1731 116 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 2 6
+ 1732 116 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 2 7
+ 1733 116 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 2 8
+ 1734 116 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 2 9
+ 1735 116 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 2 10
+ 1736 116 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 2 11
+ 1737 116 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 2 12
+ 1738 116 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 2 13
+ 1739 116 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 2 14
+ 1740 116 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 2 15
+ 1741 117 1 Fe 1 4 0 0 1 F s 6.001 -3 2 2 1
+ 1742 117 1 Fe 2 4 0 0 2 F s 5.853 -3 2 2 2
+ 1743 117 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 2 3
+ 1744 117 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 2 4
+ 1745 117 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 2 5
+ 1746 117 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 2 6
+ 1747 117 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 2 7
+ 1748 117 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 2 8
+ 1749 117 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 2 9
+ 1750 117 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 2 10
+ 1751 117 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 2 11
+ 1752 117 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 2 12
+ 1753 117 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 2 13
+ 1754 117 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 2 14
+ 1755 117 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 2 15
+ 1756 118 1 Fe 1 4 0 0 1 F s 6.001 -2 2 2 1
+ 1757 118 1 Fe 2 4 0 0 2 F s 5.853 -2 2 2 2
+ 1758 118 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 2 3
+ 1759 118 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 2 4
+ 1760 118 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 2 5
+ 1761 118 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 2 6
+ 1762 118 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 2 7
+ 1763 118 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 2 8
+ 1764 118 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 2 9
+ 1765 118 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 2 10
+ 1766 118 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 2 11
+ 1767 118 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 2 12
+ 1768 118 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 2 13
+ 1769 118 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 2 14
+ 1770 118 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 2 15
+ 1771 119 1 Fe 1 4 0 0 1 F s 6.001 -1 2 2 1
+ 1772 119 1 Fe 2 4 0 0 2 F s 5.853 -1 2 2 2
+ 1773 119 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 2 3
+ 1774 119 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 2 4
+ 1775 119 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 2 5
+ 1776 119 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 2 6
+ 1777 119 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 2 7
+ 1778 119 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 2 8
+ 1779 119 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 2 9
+ 1780 119 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 2 10
+ 1781 119 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 2 11
+ 1782 119 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 2 12
+ 1783 119 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 2 13
+ 1784 119 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 2 14
+ 1785 119 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 2 15
+ 1786 120 1 Fe 1 4 0 0 1 F s 6.001 0 3 2 1
+ 1787 120 1 Fe 2 4 0 0 2 F s 5.853 0 3 2 2
+ 1788 120 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 2 3
+ 1789 120 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 2 4
+ 1790 120 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 2 5
+ 1791 120 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 2 6
+ 1792 120 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 2 7
+ 1793 120 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 2 8
+ 1794 120 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 2 9
+ 1795 120 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 2 10
+ 1796 120 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 2 11
+ 1797 120 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 2 12
+ 1798 120 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 2 13
+ 1799 120 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 2 14
+ 1800 120 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 2 15
+ 1801 121 1 Fe 1 4 0 0 1 F s 6.001 1 3 2 1
+ 1802 121 1 Fe 2 4 0 0 2 F s 5.853 1 3 2 2
+ 1803 121 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 2 3
+ 1804 121 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 2 4
+ 1805 121 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 2 5
+ 1806 121 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 2 6
+ 1807 121 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 2 7
+ 1808 121 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 2 8
+ 1809 121 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 2 9
+ 1810 121 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 2 10
+ 1811 121 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 2 11
+ 1812 121 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 2 12
+ 1813 121 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 2 13
+ 1814 121 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 2 14
+ 1815 121 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 2 15
+ 1816 122 1 Fe 1 4 0 0 1 F s 6.001 2 3 2 1
+ 1817 122 1 Fe 2 4 0 0 2 F s 5.853 2 3 2 2
+ 1818 122 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 2 3
+ 1819 122 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 2 4
+ 1820 122 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 2 5
+ 1821 122 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 2 6
+ 1822 122 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 2 7
+ 1823 122 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 2 8
+ 1824 122 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 2 9
+ 1825 122 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 2 10
+ 1826 122 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 2 11
+ 1827 122 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 2 12
+ 1828 122 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 2 13
+ 1829 122 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 2 14
+ 1830 122 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 2 15
+ 1831 123 1 Fe 1 4 0 0 1 F s 6.001 3 3 2 1
+ 1832 123 1 Fe 2 4 0 0 2 F s 5.853 3 3 2 2
+ 1833 123 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 2 3
+ 1834 123 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 2 4
+ 1835 123 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 2 5
+ 1836 123 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 2 6
+ 1837 123 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 2 7
+ 1838 123 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 2 8
+ 1839 123 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 2 9
+ 1840 123 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 2 10
+ 1841 123 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 2 11
+ 1842 123 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 2 12
+ 1843 123 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 2 13
+ 1844 123 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 2 14
+ 1845 123 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 2 15
+ 1846 124 1 Fe 1 4 0 0 1 F s 6.001 -3 3 2 1
+ 1847 124 1 Fe 2 4 0 0 2 F s 5.853 -3 3 2 2
+ 1848 124 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 2 3
+ 1849 124 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 2 4
+ 1850 124 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 2 5
+ 1851 124 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 2 6
+ 1852 124 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 2 7
+ 1853 124 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 2 8
+ 1854 124 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 2 9
+ 1855 124 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 2 10
+ 1856 124 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 2 11
+ 1857 124 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 2 12
+ 1858 124 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 2 13
+ 1859 124 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 2 14
+ 1860 124 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 2 15
+ 1861 125 1 Fe 1 4 0 0 1 F s 6.001 -2 3 2 1
+ 1862 125 1 Fe 2 4 0 0 2 F s 5.853 -2 3 2 2
+ 1863 125 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 2 3
+ 1864 125 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 2 4
+ 1865 125 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 2 5
+ 1866 125 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 2 6
+ 1867 125 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 2 7
+ 1868 125 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 2 8
+ 1869 125 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 2 9
+ 1870 125 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 2 10
+ 1871 125 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 2 11
+ 1872 125 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 2 12
+ 1873 125 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 2 13
+ 1874 125 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 2 14
+ 1875 125 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 2 15
+ 1876 126 1 Fe 1 4 0 0 1 F s 6.001 -1 3 2 1
+ 1877 126 1 Fe 2 4 0 0 2 F s 5.853 -1 3 2 2
+ 1878 126 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 2 3
+ 1879 126 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 2 4
+ 1880 126 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 2 5
+ 1881 126 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 2 6
+ 1882 126 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 2 7
+ 1883 126 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 2 8
+ 1884 126 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 2 9
+ 1885 126 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 2 10
+ 1886 126 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 2 11
+ 1887 126 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 2 12
+ 1888 126 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 2 13
+ 1889 126 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 2 14
+ 1890 126 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 2 15
+ 1891 127 1 Fe 1 4 0 0 1 F s 6.001 0 -3 2 1
+ 1892 127 1 Fe 2 4 0 0 2 F s 5.853 0 -3 2 2
+ 1893 127 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 2 3
+ 1894 127 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 2 4
+ 1895 127 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 2 5
+ 1896 127 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 2 6
+ 1897 127 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 2 7
+ 1898 127 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 2 8
+ 1899 127 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 2 9
+ 1900 127 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 2 10
+ 1901 127 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 2 11
+ 1902 127 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 2 12
+ 1903 127 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 2 13
+ 1904 127 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 2 14
+ 1905 127 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 2 15
+ 1906 128 1 Fe 1 4 0 0 1 F s 6.001 1 -3 2 1
+ 1907 128 1 Fe 2 4 0 0 2 F s 5.853 1 -3 2 2
+ 1908 128 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 2 3
+ 1909 128 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 2 4
+ 1910 128 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 2 5
+ 1911 128 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 2 6
+ 1912 128 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 2 7
+ 1913 128 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 2 8
+ 1914 128 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 2 9
+ 1915 128 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 2 10
+ 1916 128 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 2 11
+ 1917 128 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 2 12
+ 1918 128 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 2 13
+ 1919 128 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 2 14
+ 1920 128 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 2 15
+ 1921 129 1 Fe 1 4 0 0 1 F s 6.001 2 -3 2 1
+ 1922 129 1 Fe 2 4 0 0 2 F s 5.853 2 -3 2 2
+ 1923 129 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 2 3
+ 1924 129 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 2 4
+ 1925 129 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 2 5
+ 1926 129 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 2 6
+ 1927 129 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 2 7
+ 1928 129 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 2 8
+ 1929 129 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 2 9
+ 1930 129 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 2 10
+ 1931 129 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 2 11
+ 1932 129 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 2 12
+ 1933 129 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 2 13
+ 1934 129 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 2 14
+ 1935 129 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 2 15
+ 1936 130 1 Fe 1 4 0 0 1 F s 6.001 3 -3 2 1
+ 1937 130 1 Fe 2 4 0 0 2 F s 5.853 3 -3 2 2
+ 1938 130 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 2 3
+ 1939 130 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 2 4
+ 1940 130 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 2 5
+ 1941 130 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 2 6
+ 1942 130 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 2 7
+ 1943 130 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 2 8
+ 1944 130 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 2 9
+ 1945 130 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 2 10
+ 1946 130 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 2 11
+ 1947 130 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 2 12
+ 1948 130 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 2 13
+ 1949 130 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 2 14
+ 1950 130 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 2 15
+ 1951 131 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 2 1
+ 1952 131 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 2 2
+ 1953 131 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 2 3
+ 1954 131 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 2 4
+ 1955 131 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 2 5
+ 1956 131 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 2 6
+ 1957 131 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 2 7
+ 1958 131 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 2 8
+ 1959 131 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 2 9
+ 1960 131 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 2 10
+ 1961 131 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 2 11
+ 1962 131 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 2 12
+ 1963 131 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 2 13
+ 1964 131 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 2 14
+ 1965 131 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 2 15
+ 1966 132 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 2 1
+ 1967 132 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 2 2
+ 1968 132 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 2 3
+ 1969 132 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 2 4
+ 1970 132 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 2 5
+ 1971 132 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 2 6
+ 1972 132 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 2 7
+ 1973 132 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 2 8
+ 1974 132 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 2 9
+ 1975 132 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 2 10
+ 1976 132 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 2 11
+ 1977 132 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 2 12
+ 1978 132 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 2 13
+ 1979 132 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 2 14
+ 1980 132 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 2 15
+ 1981 133 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 2 1
+ 1982 133 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 2 2
+ 1983 133 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 2 3
+ 1984 133 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 2 4
+ 1985 133 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 2 5
+ 1986 133 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 2 6
+ 1987 133 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 2 7
+ 1988 133 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 2 8
+ 1989 133 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 2 9
+ 1990 133 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 2 10
+ 1991 133 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 2 11
+ 1992 133 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 2 12
+ 1993 133 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 2 13
+ 1994 133 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 2 14
+ 1995 133 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 2 15
+ 1996 134 1 Fe 1 4 0 0 1 F s 6.001 0 -2 2 1
+ 1997 134 1 Fe 2 4 0 0 2 F s 5.853 0 -2 2 2
+ 1998 134 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 2 3
+ 1999 134 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 2 4
+ 2000 134 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 2 5
+ 2001 134 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 2 6
+ 2002 134 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 2 7
+ 2003 134 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 2 8
+ 2004 134 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 2 9
+ 2005 134 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 2 10
+ 2006 134 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 2 11
+ 2007 134 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 2 12
+ 2008 134 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 2 13
+ 2009 134 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 2 14
+ 2010 134 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 2 15
+ 2011 135 1 Fe 1 4 0 0 1 F s 6.001 1 -2 2 1
+ 2012 135 1 Fe 2 4 0 0 2 F s 5.853 1 -2 2 2
+ 2013 135 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 2 3
+ 2014 135 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 2 4
+ 2015 135 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 2 5
+ 2016 135 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 2 6
+ 2017 135 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 2 7
+ 2018 135 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 2 8
+ 2019 135 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 2 9
+ 2020 135 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 2 10
+ 2021 135 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 2 11
+ 2022 135 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 2 12
+ 2023 135 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 2 13
+ 2024 135 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 2 14
+ 2025 135 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 2 15
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+ 4926 329 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -1 6
+ 4927 329 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -1 7
+ 4928 329 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -1 8
+ 4929 329 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -1 9
+ 4930 329 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -1 10
+ 4931 329 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -1 11
+ 4932 329 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -1 12
+ 4933 329 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -1 13
+ 4934 329 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -1 14
+ 4935 329 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -1 15
+ 4936 330 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -1 1
+ 4937 330 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -1 2
+ 4938 330 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -1 3
+ 4939 330 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -1 4
+ 4940 330 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -1 5
+ 4941 330 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -1 6
+ 4942 330 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -1 7
+ 4943 330 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -1 8
+ 4944 330 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -1 9
+ 4945 330 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -1 10
+ 4946 330 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -1 11
+ 4947 330 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -1 12
+ 4948 330 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -1 13
+ 4949 330 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -1 14
+ 4950 330 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -1 15
+ 4951 331 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -1 1
+ 4952 331 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -1 2
+ 4953 331 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -1 3
+ 4954 331 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -1 4
+ 4955 331 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -1 5
+ 4956 331 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -1 6
+ 4957 331 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -1 7
+ 4958 331 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -1 8
+ 4959 331 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -1 9
+ 4960 331 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -1 10
+ 4961 331 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -1 11
+ 4962 331 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -1 12
+ 4963 331 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -1 13
+ 4964 331 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -1 14
+ 4965 331 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -1 15
+ 4966 332 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -1 1
+ 4967 332 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -1 2
+ 4968 332 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -1 3
+ 4969 332 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -1 4
+ 4970 332 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -1 5
+ 4971 332 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -1 6
+ 4972 332 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -1 7
+ 4973 332 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -1 8
+ 4974 332 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -1 9
+ 4975 332 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -1 10
+ 4976 332 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -1 11
+ 4977 332 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -1 12
+ 4978 332 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -1 13
+ 4979 332 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -1 14
+ 4980 332 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -1 15
+ 4981 333 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -1 1
+ 4982 333 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -1 2
+ 4983 333 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -1 3
+ 4984 333 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -1 4
+ 4985 333 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -1 5
+ 4986 333 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -1 6
+ 4987 333 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -1 7
+ 4988 333 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -1 8
+ 4989 333 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -1 9
+ 4990 333 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -1 10
+ 4991 333 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -1 11
+ 4992 333 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -1 12
+ 4993 333 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -1 13
+ 4994 333 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -1 14
+ 4995 333 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -1 15
+ 4996 334 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -1 1
+ 4997 334 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -1 2
+ 4998 334 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -1 3
+ 4999 334 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -1 4
+ 5000 334 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -1 5
+ 5001 334 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -1 6
+ 5002 334 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -1 7
+ 5003 334 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -1 8
+ 5004 334 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -1 9
+ 5005 334 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -1 10
+ 5006 334 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -1 11
+ 5007 334 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -1 12
+ 5008 334 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -1 13
+ 5009 334 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -1 14
+ 5010 334 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -1 15
+ 5011 335 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -1 1
+ 5012 335 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -1 2
+ 5013 335 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -1 3
+ 5014 335 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -1 4
+ 5015 335 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -1 5
+ 5016 335 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -1 6
+ 5017 335 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -1 7
+ 5018 335 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -1 8
+ 5019 335 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -1 9
+ 5020 335 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -1 10
+ 5021 335 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -1 11
+ 5022 335 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -1 12
+ 5023 335 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -1 13
+ 5024 335 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -1 14
+ 5025 335 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -1 15
+ 5026 336 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -1 1
+ 5027 336 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -1 2
+ 5028 336 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -1 3
+ 5029 336 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -1 4
+ 5030 336 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -1 5
+ 5031 336 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -1 6
+ 5032 336 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -1 7
+ 5033 336 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -1 8
+ 5034 336 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -1 9
+ 5035 336 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -1 10
+ 5036 336 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -1 11
+ 5037 336 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -1 12
+ 5038 336 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -1 13
+ 5039 336 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -1 14
+ 5040 336 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -1 15
+ 5041 337 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -1 1
+ 5042 337 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -1 2
+ 5043 337 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -1 3
+ 5044 337 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -1 4
+ 5045 337 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -1 5
+ 5046 337 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -1 6
+ 5047 337 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -1 7
+ 5048 337 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -1 8
+ 5049 337 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -1 9
+ 5050 337 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -1 10
+ 5051 337 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -1 11
+ 5052 337 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -1 12
+ 5053 337 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -1 13
+ 5054 337 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -1 14
+ 5055 337 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -1 15
+ 5056 338 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -1 1
+ 5057 338 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -1 2
+ 5058 338 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -1 3
+ 5059 338 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -1 4
+ 5060 338 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -1 5
+ 5061 338 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -1 6
+ 5062 338 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -1 7
+ 5063 338 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -1 8
+ 5064 338 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -1 9
+ 5065 338 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -1 10
+ 5066 338 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -1 11
+ 5067 338 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -1 12
+ 5068 338 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -1 13
+ 5069 338 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -1 14
+ 5070 338 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -1 15
+ 5071 339 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -1 1
+ 5072 339 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -1 2
+ 5073 339 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -1 3
+ 5074 339 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -1 4
+ 5075 339 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -1 5
+ 5076 339 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -1 6
+ 5077 339 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -1 7
+ 5078 339 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -1 8
+ 5079 339 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -1 9
+ 5080 339 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -1 10
+ 5081 339 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -1 11
+ 5082 339 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -1 12
+ 5083 339 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -1 13
+ 5084 339 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -1 14
+ 5085 339 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -1 15
+ 5086 340 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -1 1
+ 5087 340 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -1 2
+ 5088 340 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -1 3
+ 5089 340 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -1 4
+ 5090 340 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -1 5
+ 5091 340 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -1 6
+ 5092 340 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -1 7
+ 5093 340 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -1 8
+ 5094 340 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -1 9
+ 5095 340 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -1 10
+ 5096 340 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -1 11
+ 5097 340 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -1 12
+ 5098 340 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -1 13
+ 5099 340 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -1 14
+ 5100 340 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -1 15
+ 5101 341 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -1 1
+ 5102 341 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -1 2
+ 5103 341 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -1 3
+ 5104 341 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -1 4
+ 5105 341 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -1 5
+ 5106 341 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -1 6
+ 5107 341 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -1 7
+ 5108 341 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -1 8
+ 5109 341 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -1 9
+ 5110 341 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -1 10
+ 5111 341 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -1 11
+ 5112 341 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -1 12
+ 5113 341 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -1 13
+ 5114 341 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -1 14
+ 5115 341 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -1 15
+ 5116 342 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -1 1
+ 5117 342 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -1 2
+ 5118 342 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -1 3
+ 5119 342 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -1 4
+ 5120 342 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -1 5
+ 5121 342 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -1 6
+ 5122 342 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -1 7
+ 5123 342 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -1 8
+ 5124 342 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -1 9
+ 5125 342 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -1 10
+ 5126 342 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -1 11
+ 5127 342 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -1 12
+ 5128 342 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -1 13
+ 5129 342 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -1 14
+ 5130 342 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -1 15
+ 5131 343 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -1 1
+ 5132 343 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -1 2
+ 5133 343 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -1 3
+ 5134 343 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -1 4
+ 5135 343 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -1 5
+ 5136 343 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -1 6
+ 5137 343 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -1 7
+ 5138 343 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -1 8
+ 5139 343 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -1 9
+ 5140 343 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -1 10
+ 5141 343 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -1 11
+ 5142 343 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -1 12
+ 5143 343 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -1 13
+ 5144 343 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -1 14
+ 5145 343 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -1 15
+
+Column codes:
+ io = Orbital index in supercell
+ ia = Atom to which orbital belongs
+ is = Atomic species index
+spec = Atomic species label
+ iao = Orbital index within atom
+ n = Principal quantum number
+ l = Angular mumentum quantum number
+ m = Magnetic quantum number of (real) orbital:
+ m<0 => sin(m*phi), m>=0 => cos(m*phi)
+ z = Zeta index of orbital
+ p = Is this a polarization orbital? (False|True)
+ sym = Symmetry name of real orbital
+ rc = Cutoff radius of orbital (Bohr)
+ isc = Unit cell indexes to which orbital belongs:
+ center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
+ iuo = Equivalent orbital in first unit cell
+
diff --git a/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT b/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT
new file mode 100644
index 0000000000000000000000000000000000000000..9dd99a6d6230cd6924ed9a346d2d235e0a00dafd
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT
@@ -0,0 +1,5 @@
+ 1.435000000 1.435000000 1.435000000
+ 1.435000000 -1.435000000 1.435000000
+ 1.435000000 1.435000000 -1.435000000
+ 1
+ 1 26 0.000000000 0.000000000 0.000000000
diff --git a/tests/data/parsers/siesta/Fe/Fe.XV b/tests/data/parsers/siesta/Fe/Fe.XV
new file mode 100644
index 0000000000000000000000000000000000000000..99fb21bf937589dffaa97ed0962d6051ac23de36
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.XV
@@ -0,0 +1,5 @@
+ 2.711758070 2.711758070 2.711758070 0.000000000 0.000000000 0.000000000
+ 2.711758070 -2.711758070 2.711758070 0.000000000 0.000000000 0.000000000
+ 2.711758070 2.711758070 -2.711758070 0.000000000 0.000000000 0.000000000
+ 1
+ 1 26 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
diff --git a/tests/data/parsers/siesta/Fe/Fe.alloc b/tests/data/parsers/siesta/Fe/Fe.alloc
new file mode 100644
index 0000000000000000000000000000000000000000..9e6460c945353dbceb45ead0898b4ba44eaa1665
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.alloc
@@ -0,0 +1,29 @@
+
+
+Allocation summary at 2016/07/07 09:12:30.315 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 0
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
+
+Allocation summary at 2016/07/07 09:12:30.316 +02:00
+
+Present memory all nodes : 0.000000 MB
+Added peak mem all nodes : 0.000000 MB
+Min peak memory in a node: 0.000000 MB
+Max peak memory in a node: 0.000000 MB
+
+Maximum peak of memory occurred in node: 1
+
+Present memory allocation: 0.000000 MB
+Maximum memory allocation: 0.000000 MB
+Occurred after allocating:
+In routine:
diff --git a/tests/data/parsers/siesta/Fe/Fe.bands b/tests/data/parsers/siesta/Fe/Fe.bands
new file mode 100644
index 0000000000000000000000000000000000000000..aa65d32439530303d8c8c99c35ad7b82e89c8e63
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.bands
@@ -0,0 +1,403 @@
+ -5.89300246620492
+ 0.000000000000000E+000 3.80018206581390
+ -14.5636169769593 160.775728292615
+ 15 2 131
+ 0.000000 -14.5636 -8.2196 -8.2173 -8.2173 -7.0468 -7.0468 31.0569 31.0569 31.0746 31.0876
+ 37.6604 37.6604 50.3861 50.3861 50.3898 -14.3942 -6.0405 -6.0295 -6.0295 -4.0724
+ -4.0724 31.8847 31.8847 31.8957 33.4288 38.7135 38.7136 51.0320 51.0320 51.0397
+ 0.028963 -14.5509 -8.2192 -8.2175 -8.2144 -7.0524 -7.0446 30.9449 30.9562 31.0779 31.0988
+ 37.5494 37.6924 50.2839 50.3808 50.3833 -14.3813 -6.0400 -6.0301 -6.0269 -4.0793
+ -4.0695 31.7695 31.7766 31.9028 33.4400 38.6018 38.7445 50.9322 51.0303 51.0356
+ 0.057925 -14.5128 -8.2193 -8.2178 -8.2044 -7.0691 -7.0379 30.6118 30.6233 31.1209 31.1337
+ 37.2214 37.7884 49.9829 50.3675 50.3701 -14.3429 -6.0403 -6.0318 -6.0167 -4.1002
+ -4.0609 31.4270 31.4341 31.9456 33.4741 38.2714 38.8371 50.6351 51.0275 51.0328
+ 0.086888 -14.4493 -8.2196 -8.2181 -8.1874 -7.0967 -7.0269 30.0666 30.0778 31.1928 31.1948
+ 36.6904 37.9476 49.5107 50.3530 50.3559 -14.2789 -6.0423 -6.0344 -5.9983 -4.1349
+ -4.0469 30.8673 30.8743 32.0173 33.5321 37.7368 38.9906 50.1707 51.0297 51.0350
+ 0.115851 -14.3608 -8.2198 -8.2182 -8.1638 -7.1353 -7.0117 29.3262 29.3368 31.2826 31.2964
+ 35.9782 38.1692 48.9081 50.3472 50.3505 -14.1895 -6.0452 -6.0376 -5.9721 -4.1833
+ -4.0276 30.1086 30.1153 32.1184 33.6163 37.0202 39.2037 49.5812 51.0452 51.0506
+ 0.144813 -14.2474 -8.2194 -8.2179 -8.1335 -7.1845 -6.9923 28.4157 28.4258 31.4049 31.4294
+ 35.1125 38.4526 48.2249 50.3602 50.3639 -14.0748 -6.0486 -6.0411 -5.9384 -4.2451
+ -4.0034 29.1779 29.1843 32.2495 33.7296 36.1498 39.4748 48.9192 51.0826 51.0881
+ 0.173776 -14.1096 -8.2181 -8.2166 -8.0969 -7.2441 -6.9690 27.3686 27.3779 31.5657 31.5935
+ 34.1239 38.7984 47.5160 50.4002 50.4044 -13.9350 -6.0517 -6.0443 -5.8974 -4.3199
+ -3.9747 28.1104 28.1165 32.4115 33.8754 35.1567 39.8031 48.2423 51.1486 51.1542
+ 0.202739 -13.9479 -8.2155 -8.2140 -8.0541 -7.3138 -6.9420 26.2234 26.2321 31.7693 31.7899
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+ -1.8200 9.1956 9.1959 11.1589 44.9136 44.9176 47.1141 47.1207 59.4317 107.9825
+ 3.505095 -9.3906 -9.2497 -9.2490 -6.8996 -6.8986 -3.3099 7.7288 7.7305 9.6740 44.5949
+ 44.6028 46.3881 46.3949 59.2645 115.6588 -8.5078 -7.4112 -7.4067 -3.9205 -3.9163
+ -1.4479 8.5868 8.5869 10.2698 45.6123 45.6155 47.4131 47.4207 60.3359 116.8150
+ 3.534603 -9.2649 -9.2642 -9.2334 -6.8850 -6.8840 -2.8124 7.1392 7.1407 8.8568 45.2048
+ 45.2106 46.8406 46.8498 59.9608 123.1212 -8.2489 -7.4503 -7.4458 -3.8964 -3.8924
+ -1.0476 8.0158 8.0162 9.4540 46.2656 46.2676 47.8315 47.8405 61.0138 124.1082
+ 3.564112 -9.2726 -9.2718 -9.1093 -6.8720 -6.8711 -2.2779 6.5841 6.5855 8.1168 45.7341
+ 45.7377 47.4338 47.4453 60.3788 129.1401 -8.0231 -7.4818 -7.4773 -3.8738 -3.8701
+ -0.6146 7.4792 7.4801 8.7174 46.8372 46.8380 48.3917 48.4021 61.4171 129.9746
+ 3.593621 -9.2730 -9.2722 -9.0179 -6.8608 -6.8600 -1.7056 6.0607 6.0619 7.4557 46.1890
+ 46.1911 48.1440 48.1572 60.4793 134.1753 -7.8330 -7.5057 -7.5010 -3.8529 -3.8495
+ -0.1452 6.9742 6.9755 8.0620 47.3206 47.3208 49.0827 49.0939 61.5045 134.8802
+ 3.623130 -9.2663 -9.2655 -8.9581 -6.8514 -6.8507 -1.0955 5.5667 5.5678 6.8723 46.5910
+ 46.5922 48.9297 48.9439 60.2437 138.7652 -7.6806 -7.5220 -7.5173 -3.8340 -3.8310
+ 0.3641 6.4985 6.5002 7.4867 47.7380 47.7380 49.8622 49.8739 61.2566 139.3644
+ 3.652638 -9.2529 -9.2521 -8.9280 -6.8438 -6.8432 -0.4484 5.1005 5.1013 6.3639 46.9527
+ 46.9535 49.7555 49.7704 59.6829 143.3016 -7.5663 -7.5311 -7.5263 -3.8173 -3.8147
+ 0.9154 6.0502 6.0523 6.9884 48.1077 48.1078 50.6889 50.7009 60.6838 143.8163
+ 3.682147 -9.2335 -9.2327 -8.9249 -6.8379 -6.8374 0.2341 4.6605 4.6613 5.9270 47.2746
+ 47.2751 50.5962 50.6115 58.8358 147.9140 -7.5336 -7.5285 -7.4886 -3.8030 -3.8009
+ 1.5097 5.6281 5.6306 6.5632 48.4341 48.4342 51.5334 51.5456 59.8251 148.3623
+ 3.711656 -9.2087 -9.2078 -8.9454 -6.8336 -6.8332 0.9490 4.2461 4.2467 5.5591 47.5487
+ 47.5491 51.4325 51.4482 57.7597 152.4413 -7.5295 -7.5243 -7.4455 -3.7915 -3.7899
+ 2.1458 5.2311 5.2341 6.2073 48.7112 48.7112 52.3746 52.3869 58.7382 152.8383
+ 3.741165 -9.1793 -9.1784 -8.9858 -6.8308 -6.8305 1.6897 3.8566 3.8570 5.2608 47.7631
+ 47.7633 52.2485 52.2645 56.5179 156.4579 -7.5196 -7.5142 -7.4330 -3.7828 -3.7817
+ 2.8194 4.8588 4.8623 5.9196 48.9274 48.9275 53.1954 53.2079 57.4868 156.8175
+ 3.770673 -9.1464 -9.1454 -9.0421 -6.8293 -6.8291 2.4400 3.4917 3.4920 5.0425 47.9031
+ 47.9032 53.0302 53.0465 55.1701 159.3496 -7.5047 -7.4991 -7.4463 -3.7774 -3.7768
+ 3.5170 4.5108 4.5148 5.7071 49.0686 49.0687 53.9813 53.9940 56.1308 159.6859
+ 3.800182 -9.1111 -9.1100 -9.1100 -6.8288 -6.8288 3.1514 3.1514 3.1515 4.9469 47.9533
+ 47.9534 53.7652 53.7652 53.7838 160.4475 -7.4860 -7.4796 -7.4796 -3.7754 -3.7754
+ 4.1866 4.1916 4.1916 5.6110 49.1192 49.1192 54.7197 54.7197 54.7343 160.7757
+ 5
+ 0.000000 'Gamma'
+ 1.158508 'H'
+ 1.977696 'N'
+ 2.796885 'Gamma'
+ 3.800182 'P'
diff --git a/tests/data/parsers/siesta/Fe/Fe.fdf b/tests/data/parsers/siesta/Fe/Fe.fdf
new file mode 100644
index 0000000000000000000000000000000000000000..abe9b8947e7edf7d11c0b5e305bed8c118aaa2a7
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.fdf
@@ -0,0 +1,89 @@
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+
+# Output options
+
+WriteCoorStep
+WriteMullikenPop 1
+
+# Species and atoms
+
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+
+# Basis
+
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+
+LatticeConstant 2.87 Ang
+
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+
+KgridCutoff 15. Ang
+
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+
+SpinPolarized true # Logical parameters are: yes or no
+
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+
+# MD options
+
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
diff --git a/tests/data/parsers/siesta/Fe/Fe.ion b/tests/data/parsers/siesta/Fe/Fe.ion
new file mode 100644
index 0000000000000000000000000000000000000000..7cd917dbdffbb6ae19d36f67d87d3ac534c038ff
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.ion
@@ -0,0 +1,6075 @@
+<preamble>
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0008 5.8526
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7917 2.2353
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.38830
+L=1 Nkbl=1 erefs:-0.97543E-01
+L=2 Nkbl=1 erefs:-0.55324
+L=3 Nkbl=1 erefs: 0.31783E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Fe pb rel pcec
+ ATM3 8-OCT-07 Troullier-Martins
+ 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/
+</pseudopotential_header>
+</preamble>
+Fe # Symbol
+Fe # Label
+ 26 # Atomic number
+ 8.00000000000 # Valence charge
+ 55.8500000000 # Mass
+ 52.3270529712 # Self energy
+ 2 5 # Lmax for basis, no. of nl orbitals
+ 3 4 # Lmax for projectors, no. of nl KB projectors
+# PAOs:__________________________
+ 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population
+ 500 0.120255885413E-01 6.00076868209 # npts, delta, cutoff
+ 0.00000000000 0.137304333797
+ 0.120255885413E-01 0.137314553623
+ 0.240511770825E-01 0.137345866308
+ 0.360767656238E-01 0.137398063644
+ 0.481023541650E-01 0.137471159886
+ 0.601279427063E-01 0.137565174972
+ 0.721535312475E-01 0.137680134500
+ 0.841791197888E-01 0.137816069694
+ 0.962047083301E-01 0.137973017371
+ 0.108230296871 0.138151019891
+ 0.120255885413 0.138350125113
+ 0.132281473954 0.138570386333
+ 0.144307062495 0.138811862216
+ 0.156332651036 0.139074616727
+ 0.168358239578 0.139358719048
+ 0.180383828119 0.139664243484
+ 0.192409416660 0.139991269372
+ 0.204435005201 0.140339880968
+ 0.216460593743 0.140710167333
+ 0.228486182284 0.141102222206
+ 0.240511770825 0.141516143869
+ 0.252537359366 0.141952035002
+ 0.264562947908 0.142410002524
+ 0.276588536449 0.142890157426
+ 0.288614124990 0.143392614592
+ 0.300639713531 0.143917492608
+ 0.312665302073 0.144464913552
+ 0.324690890614 0.145035002786
+ 0.336716479155 0.145627888718
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diff --git a/tests/data/parsers/siesta/Fe/Fe.ion.xml b/tests/data/parsers/siesta/Fe/Fe.ion.xml
new file mode 100644
index 0000000000000000000000000000000000000000..377d805f7412e7f8f9579c20d30070b9662731af
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.ion.xml
@@ -0,0 +1,6720 @@
+<ion version="0.1">
+<symbol> Fe </symbol>
+<label> Fe </label>
+<z> 26 </z>
+<valence> 8.00000000000 </valence>
+<mass> 55.8500000000 </mass>
+<self_energy> 52.3270529712 </self_energy>
+<lmax_basis> 2 </lmax_basis>
+<norbs_nl> 5 </norbs_nl>
+<lmax_projs> 3 </lmax_projs>
+<nprojs_nl> 4 </nprojs_nl>
+<preamble>
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0008 5.8526
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 4.7917 2.2353
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs:-0.38830
+L=1 Nkbl=1 erefs:-0.97543E-01
+L=2 Nkbl=1 erefs:-0.55324
+L=3 Nkbl=1 erefs: 0.31783E-02
+===============================================================================
+</basis_specs>
+
+<pseudopotential_header>
+ Fe pb rel pcec
+ ATM3 8-OCT-07 Troullier-Martins
+ 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/
+</pseudopotential_header>
+</preamble>
+<paos>
+<orbital
+ l=" 0"
+ n=" 4"
+ z=" 1"
+ ispol=" 0"
+ population=" 2.00000000000"
+ >
+<radfunc>
+<npts> 500 </npts>
+<delta> 0.120255885413E-01 </delta>
+<cutoff> 6.00076868209 </cutoff>
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diff --git a/tests/data/parsers/siesta/Fe/Fe.psf b/tests/data/parsers/siesta/Fe/Fe.psf
new file mode 100644
index 0000000000000000000000000000000000000000..e0db5468fc8b121e5fb2bb85a98d36e1b69a1bcf
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.psf
@@ -0,0 +1,2831 @@
+ Fe pb rel pcec
+ ATM3 8-OCT-07 Troullier-Martins
+ 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/
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diff --git a/tests/data/parsers/siesta/Fe/Fe.sh b/tests/data/parsers/siesta/Fe/Fe.sh
new file mode 100644
index 0000000000000000000000000000000000000000..12b0f364c58dd49d1ee153de686efeca03f4c9ea
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --time=30:00
+#SBATCH --ntasks=2
+#SBATCH -p debug
+#SBATCH --output=out.log
+#SBATCH --error=err.out.log
+#SBATCH --exclusive
+
+#load the environment
+
+ulimit -s unlimited
+export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
+export I_MPI_FABRICS=shm:dapl
+module load intel/2016a
+
+srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < Fe.fdf > out
\ No newline at end of file
diff --git a/tests/data/parsers/siesta/Fe/Fe.times b/tests/data/parsers/siesta/Fe/Fe.times
new file mode 100644
index 0000000000000000000000000000000000000000..cc29a46712c8311e2e41ca663bc686b428bff5eb
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.times
@@ -0,0 +1,69 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 137.882
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 137.965 1.0000 1.000
+Setup 1 0.000 0.0000 0.467 0.0034 0.891
+bands 3 0.000 0.0000 0.288 0.0021 0.993
+IterGeom 1 0.000 0.0000 136.559 0.9898 0.999
+state_init 1 0.000 0.0000 0.387 0.0028 0.796
+hsparse 1 0.000 0.0000 0.007 0.0001 0.818
+overlap 1 0.000 0.0000 0.170 0.0012 0.917
+Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000
+kinefsm 2 0.000 0.0000 0.159 0.0012 0.904
+nlefsm 2 0.000 0.0000 1.897 0.0137 0.991
+DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877
+DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000
+INITMESH 3 0.000 0.0000 0.054 0.0004 0.500
+DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862
+REMESH 1 0.000 0.0000 0.084 0.0006 0.685
+SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500
+PHION 1 0.000 0.0000 0.079 0.0006 0.988
+POISON 26 0.000 0.0000 0.050 0.0004 0.600
+fft 52 0.000 0.0000 0.050 0.0004 0.590
+IterSCF 24 0.000 0.0000 133.617 0.9685 1.000
+setup_H 24 0.000 0.0000 3.057 0.0222 0.996
+DHSCF 25 0.000 0.0000 3.288 0.0238 1.000
+DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999
+rhoofd 25 0.000 0.0000 1.396 0.0101 0.987
+cellXC 25 0.000 0.0000 0.177 0.0013 0.991
+vmat 25 0.000 0.0000 1.539 0.0112 1.000
+compute_dm 24 0.000 0.0000 130.403 0.9452 1.000
+diagon 24 0.000 0.0000 128.766 0.9333 0.994
+c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000
+c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786
+cdiag 105766 0.000 0.0000 121.516 0.8808 0.971
+cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522
+cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708
+cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818
+cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957
+c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987
+c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743
+MIXER 23 0.000 0.0000 0.029 0.0002 0.776
+WriteDM 24 0.000 0.0000 0.133 0.0010 0.947
+PostSCF 1 0.000 0.0000 0.920 0.0067 0.999
+DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981
+dfscf 1 0.000 0.0000 0.112 0.0008 0.979
+overfsm 1 0.000 0.0000 0.003 0.0000 0.749
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/tests/data/parsers/siesta/Fe/Fe.xml b/tests/data/parsers/siesta/Fe/Fe.xml
new file mode 100644
index 0000000000000000000000000000000000000000..b228286c8afabe24a5410c10cd9bdfa0bd8b3b54
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.xml
@@ -0,0 +1,10629 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<cml convention="CMLComp" fileId="Fe.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
+ <metadata name="UUID" content="6d9d1210-4433-11e6-4fa9-9834fc75d1b7"/>
+ <metadataList>
+ <metadata name="siesta:Program" content="Siesta"/>
+ <metadata name="siesta:Version" content="siesta-4.0--500"/>
+ <metadata name="siesta:Arch" content="mpiifort"/>
+ <metadata name="siesta:Flags" content="mpiifort -O2"/>
+ <metadata name="siesta:StartTime" content="2016-07-07T09-10-12"/>
+ <metadata name="siesta:Mode" content="Parallel"/>
+ <metadata name="siesta:Nodes" content=" 2"/>
+ <metadata name="siesta:NetCDF" content="false"/>
+ </metadataList>
+ <module title="Initial System">
+ <molecule>
+ <atomArray>
+ <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 2.711758069606e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 -2.711758069606e0 2.711758069606e0</latticeVector>
+ <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 -2.711758069606e0</latticeVector>
+ </lattice>
+ <property dictRef="siesta:shape">
+ <scalar dataType="xsd:string">bulk</scalar>
+ </property>
+ </module>
+ <parameterList title="Input Parameters">
+ <parameter dictRef="siesta:sname" name="SystemName">
+ <scalar dataType="xsd:string">bcc Fe ferro GGA</scalar>
+ </parameter>
+ <parameter dictRef="siesta:slabel" name="SystemLabel">
+ <scalar dataType="xsd:string">Fe</scalar>
+ </parameter>
+ <parameter dictRef="siesta:verbosity" name="LongOutput">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter title="NumberOfSpecies" dictRef="siesta:ns">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
+ </parameter>
+ <parameter name="WriteDenChar">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter name="WriteMullikenPop">
+ <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:g2max" name="MeshCutOff">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.500000000000e2</scalar>
+ </parameter>
+ <parameter dictRef="siesta:NetCharge" name="NetCharge">
+ <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">40</scalar>
+ </parameter>
+ <parameter dictRef="siesta:minscf" name="MinSCFIterations">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:mix" name="DM.MixSCF1">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
+ </parameter>
+ <parameter dictRef="siesta:nkick" name="DM.NumberKick">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
+ </parameter>
+ <parameter dictRef="siesta:inspn" name="DM.InitSpinAF">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
+ <scalar dataType="xsd:string">diagon</scalar>
+ </parameter>
+ <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
+ <scalar dataType="xsd:boolean">true</scalar>
+ </parameter>
+ <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
+ <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
+ </parameter>
+ <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry">1.837449711227e-3</scalar>
+ </parameter>
+ <parameter dictRef="siesta:fixspin" name="FixSpin">
+ <scalar dataType="xsd:boolean">false</scalar>
+ </parameter>
+ <parameter dictRef="siesta:ts" name="TotalSpin">
+ <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
+ </parameter>
+ <parameter name="MD.TypeOfRun">
+ <scalar dataType="xsd:string">Single-Point</scalar>
+ </parameter>
+ <parameter name="MD.BulkModulus">
+ <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
+ </parameter>
+ </parameterList>
+ <propertyList dictRef="siesta:kpoints" title="k-points">
+ <property dictRef="siesta:nkpnt">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar>
+ </property>
+ <kpoint coords="-5.346958699487e-1 0.000000000000e0 -5.346958699487e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 8.911597832478e-2 -4.455798916239e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 1.782319566496e-1 -3.564639132991e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 2.673479349743e-1 -2.673479349743e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 3.564639132991e-1 -1.782319566496e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 4.455798916239e-1 -8.911597832478e-2" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 5.346958699487e-1 0.000000000000e0" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 6.238118482734e-1 8.911597832478e-2" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 7.129278265982e-1 1.782319566496e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 8.020438049230e-1 2.673479349743e-1" weight="9.103322712790e-4"/>
+ <kpoint coords="-5.346958699487e-1 8.911597832478e-1 3.564639132991e-1" weight="9.103322712790e-4"/>
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+ <kpoint coords="-5.346958699487e-1 1.069391739897e0 5.346958699487e-1" weight="9.103322712790e-4"/>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-781.882593</scalar>
+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.058208</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.060834</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-781.8825934</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.0608337</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.2100801</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="2" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2935914</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1254302</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-6.2765515</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="3" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2461493</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1206995</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-6.0973502</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="4" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2283018</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1813512</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.7868821</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="5" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2258522</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1785109</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8430087</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="6" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2357224</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2236589</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8035067</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="7" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2340049</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2233183</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8887609</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="8" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2362405</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2334141</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9078262</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="9" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2370593</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2354609</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9089538</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="10" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2414185</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2387442</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8739885</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="11" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2409981</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2349417</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783627</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="12" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418466</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2329660</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8726534</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="13" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418965</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2307542</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783433</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="14" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2419290</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2309255</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8845089</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="15" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420136</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2375685</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8936654</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="16" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420680</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2388586</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8932534</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="17" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424227</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2457366</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8862524</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="18" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424421</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2456232</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8872294</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="19" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425309</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2426500</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8957894</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="20" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425210</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2412273</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8954676</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="21" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425217</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2407019</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8940860</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="22" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425616</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424075</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8898484</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="23" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425781</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2433543</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8893192</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module serial="24" dictRef="SCF" role="step">
+ <propertyList title="SCF Cycle">
+ <property dictRef="siesta:Eharrs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425949</scalar>
+ </property>
+ <property dictRef="siesta:FreeE">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2455003</scalar>
+ </property>
+ <property dictRef="siesta:Ef">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8930025</scalar>
+ </property>
+ </propertyList>
+ </module>
+ <module title="SCF Finalization">
+ <propertyList title="Final KS Energy">
+ <property dictRef="siesta:E_KS">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+ </property>
+ <property dictRef="siesta:E_KS_egg">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Forces">
+ <property dictRef="siesta:forces">
+ <matrix rows="3" columns="1" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</matrix>
+ </property>
+ <property dictRef="siesta:ftot">
+ <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</array>
+ </property>
+ <property dictRef="siesta:fmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+ </property>
+ <property dictRef="siesta:fres">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">1.457834648768e-12</scalar>
+ </property>
+ <property dictRef="siesta:cfmax">
+ <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+ </property>
+ </propertyList>
+ <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
+ <propertyList title="SpinUp">
+ <propertyList title="Fe">
+ <property title="Orbital list">
+ <array size="15" delimiter=" " dataType="xsd:string">4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx </array>
+ </property>
+ <propertyList title="atom 1">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="15" dataType="fpx:real" units="siestaUnits:e">-1.511739424258e-1 4.459036955750e-1 9.052908922743e-1 9.052908840211e-1 9.677885475432e-1 9.052908840217e-1 9.677882188938e-1 -2.855506684443e-2 -2.855506673139e-2 -2.197624811804e-2 -2.855506673234e-2 -2.197597088528e-2 1.137120664103e-1 1.137120529362e-1 1.137120664107e-1</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <property title="Total Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="SpinDown">
+ <propertyList title="Fe">
+ <property title="Orbital list">
+ <array size="15" delimiter=" " dataType="xsd:string">4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx </array>
+ </property>
+ <propertyList title="atom 1">
+ <property title="Atomic Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">2.842302053651e0</scalar>
+ </property>
+ <property title="Orbital Charges">
+ <array size="15" dataType="fpx:real" units="siestaUnits:e">-2.437965434243e-1 5.443319058326e-1 5.382347936266e-1 5.382348146163e-1 3.430995690607e-1 5.382348146181e-1 3.430993439203e-1 -4.971425836890e-2 -4.971425991879e-2 -4.237419969883e-2 -4.971425991976e-2 -4.237413103654e-2 1.582514946796e-1 1.582514749834e-1 1.582514946806e-1</array>
+ </property>
+ </propertyList>
+ </propertyList>
+ <property title="Total Charge">
+ <scalar dataType="fpx:real" units="siestaUnits:e">2.842302053651e0</scalar>
+ </property>
+ </propertyList>
+ </propertyList>
+ </module>
+ </module>
+ <module title="Finalization">
+ <molecule>
+ <atomArray>
+ <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
+ </atomArray>
+ </molecule>
+ <lattice dictRef="siesta:ucell">
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 1.435000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 -1.435000000000e0 1.435000000000e0</latticeVector>
+ <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 -1.435000000000e0</latticeVector>
+ </lattice>
+ <propertyList title="Eigenvalues">
+ <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+ <scalar dataType="fpx:real" units="siestaUnits:ev">-5.89300</scalar>
+ </property>
+ <property dictRef="siesta:nkpoints" title="Number of k-points">
+ <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar>
+ </property>
+ <propertyList dictRef="siesta:kpt_band">
+ <property dictRef="siesta:spin">
+ <scalar dataType="xsd:string">up</scalar>
+ </property>
+ <kpoint coords="-5.346958699487e-1 0.000000000000e0 -5.346958699487e-1" weight="9.103322712790e-4"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.080610464559e1 -9.243937562194e0 -7.003952764669e0 -6.867974493992e0 -5.651038886951e0 -5.528807754601e0 1.728153970819e0 1.888233667722e1 2.238272909433e1 2.286284337300e1 3.142344126955e1 4.620575190017e1 5.045779935648e1 6.732764070113e1 8.465537590822e1</array>
+ </property>
+ <kpoint coords="-5.346958699487e-1 8.911597832478e-2 -4.455798916239e-1" weight="9.103322712790e-4"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.070643405799e1 -9.181501709939e0 -7.365451483939e0 -6.985483523587e0 -6.460296499161e0 -4.998073181580e0 3.009341805907e0 1.622947756740e1 2.000383435126e1 2.812196506294e1 3.365285110948e1 4.555080255382e1 5.013576722678e1 6.444039234722e1 8.020695209020e1</array>
+ </property>
+ <kpoint coords="-5.346958699487e-1 1.782319566496e-1 -3.564639132991e-1" weight="9.103322712790e-4"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.041362132466e1 -9.109353123450e0 -8.242198092254e0 -7.088319647850e0 -6.664937937925e0 -4.604945535493e0 5.086751115005e0 1.199033188578e1 1.931753626468e1 3.275890797753e1 3.773007644130e1 4.368313664173e1 5.016420913487e1 5.933235472443e1 7.967090527406e1</array>
+ </property>
+ <kpoint coords="-5.346958699487e-1 2.673479349743e-1 -2.673479349743e-1" weight="9.103322712790e-4"/>
+ <property dictRef="siesta:eigenenergies">
+ <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.017249535549e1 -9.157914168455e0 -8.618398261804e0 -7.153053218824e0 -6.704092155555e0 -4.474644710107e0 7.197447238778e0 9.136057734734e0 1.909015221895e1 3.556421345977e1 3.837640642453e1 4.383399577146e1 5.020844227397e1 5.600177812356e1 7.928263702348e1</array>
+ </property>
+ <kpoint coords="-5.346958699487e-1 3.564639132991e-1 -1.782319566496e-1" weight="9.103322712790e-4"/>
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+ </property>
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+ <kpoint coords="1.069391739897e0 0.000000000000e0 0.000000000000e0" weight="9.103322712790e-4"/>
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+ </property>
+ </propertyList>
+ </propertyList>
+ <propertyList title="Energy Decomposition">
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">-64.871014</scalar>
+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ </property>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.020155 </scalar>
+ </property>
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+ </property>
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+ </property>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Emeta">
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+ </property>
+ <property dictRef="siesta:Emm">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+ </property>
+ <property dictRef="siesta:EharrsK">
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+ </property>
+ <property dictRef="siesta:EtotK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+ </property>
+ <property dictRef="siesta:FreeEK">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.245185</scalar>
+ </property>
+ </propertyList>
+ <propertyList title="Final Energy">
+ <property dictRef="siesta:Ebs">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-64.8710137</scalar>
+ </property>
+ <property dictRef="siesta:Ekin">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">770.6957186</scalar>
+ </property>
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+ </property>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">-390.5031577</scalar>
+ </property>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">-819.2332293</scalar>
+ </property>
+ <property dictRef="siesta:I-I">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">-429.4536285</scalar>
+ </property>
+ <property dictRef="siesta:Ekinion">
+ <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+ </property>
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+ <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2426001</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:stress">
+ <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">-6.668799383189e-3 -3.249440652309e-3 -3.249440535485e-3 -3.249440652310e-3 -6.668799382435e-3 3.249440535508e-3 -3.249440652238e-3 3.249440652220e-3 -6.668745983196e-3</matrix>
+ </property>
+ <propertyList title="Final Pressure">
+ <property dictRef="siesta:cellvol" title="cell volume">
+ <scalar dataType="fpx:real" units="siestaUnits:Ang__3">1.181995150000e1</scalar>
+ </property>
+ <property dictRef="siesta:pressSol" title="Pressure of Solid">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">1.068468151893e1</scalar>
+ </property>
+ <property dictRef="siesta:pressMol" title="Pressure of Molecule">
+ <scalar dataType="fpx:real" units="siestaUnits:kbar">1.068468151893e1</scalar>
+ </property>
+ </propertyList>
+ <property dictRef="siesta:qspin">
+ <scalar dataType="fpx:real" units="siestaUnits:spin">2.315395892698e0</scalar>
+ </property>
+ </module>
+ <metadata name="siesta:EndTime" content="2016-07-07T09-12-30"/>
+ <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/>
+</cml>
diff --git a/tests/data/parsers/siesta/Fe/INPUT_TMP.24285 b/tests/data/parsers/siesta/Fe/INPUT_TMP.24285
new file mode 100644
index 0000000000000000000000000000000000000000..72ef819ddad260795083f1f4d4c958fe2744b062
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/INPUT_TMP.24285
@@ -0,0 +1,70 @@
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+# Output options
+WriteCoorStep
+WriteMullikenPop 1
+# Species and atoms
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+# Basis
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+LatticeConstant 2.87 Ang
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+KgridCutoff 15. Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+SpinPolarized true # Logical parameters are: yes or no
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+# MD options
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
diff --git a/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST b/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST
new file mode 100644
index 0000000000000000000000000000000000000000..de1cfdefbbee23e263ca64074e54b61fbf3c3ff5
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST
@@ -0,0 +1,1184 @@
+ 1183
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+ 2 -0.534696 0.089116 -0.445580 0.000455
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diff --git a/tests/data/parsers/siesta/Fe/OCCS b/tests/data/parsers/siesta/Fe/OCCS
new file mode 100644
index 0000000000000000000000000000000000000000..8b4b5f87b4fc4f1496014b0fa86c85fa2abb44c0
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/OCCS
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+ 1069 1 0.00091033 5
+ 1069 2 0.00091033 3
+ 1070 1 0.00091033 5
+ 1070 2 0.00091033 3
+ 1071 1 0.00091033 5
+ 1071 2 0.00091033 2
+ 1072 1 0.00091033 5
+ 1072 2 0.00091033 2
+ 1073 1 0.00091033 5
+ 1073 2 0.00091033 2
+ 1074 1 0.00091033 5
+ 1074 2 0.00091033 2
+ 1075 1 0.00091033 5
+ 1075 2 0.00091033 3
+ 1076 1 0.00091033 5
+ 1076 2 0.00091033 3
+ 1077 1 0.00091033 5
+ 1077 2 0.00091033 3
+ 1078 1 0.00091033 5
+ 1078 2 0.00091033 3
+ 1079 1 0.00091033 5
+ 1079 2 0.00091033 3
+ 1080 1 0.00091033 5
+ 1080 2 0.00091033 3
+ 1081 1 0.00091033 5
+ 1081 2 0.00091033 3
+ 1082 1 0.00091033 5
+ 1082 2 0.00091033 3
+ 1083 1 0.00091033 5
+ 1083 2 0.00091033 3
+ 1084 1 0.00091033 5
+ 1084 2 0.00091033 2
+ 1085 1 0.00091033 5
+ 1085 2 0.00091033 2
+ 1086 1 0.00091033 5
+ 1086 2 0.00091033 2
+ 1087 1 0.00091033 5
+ 1087 2 0.00091033 2
+ 1088 1 0.00091033 5
+ 1088 2 0.00091033 2
+ 1089 1 0.00091033 5
+ 1089 2 0.00091033 3
+ 1090 1 0.00091033 5
+ 1090 2 0.00091033 3
+ 1091 1 0.00091033 5
+ 1091 2 0.00091033 3
+ 1092 1 0.00091033 5
+ 1092 2 0.00091033 3
+ 1093 1 0.00091033 5
+ 1093 2 0.00091033 3
+ 1094 1 0.00091033 5
+ 1094 2 0.00091033 3
+ 1095 1 0.00091033 5
+ 1095 2 0.00091033 3
+ 1096 1 0.00091033 5
+ 1096 2 0.00091033 3
+ 1097 1 0.00091033 5
+ 1097 2 0.00091033 2
+ 1098 1 0.00091033 5
+ 1098 2 0.00091033 2
+ 1099 1 0.00091033 5
+ 1099 2 0.00091033 2
diff --git a/tests/data/parsers/siesta/Fe/TIMES b/tests/data/parsers/siesta/Fe/TIMES
new file mode 100644
index 0000000000000000000000000000000000000000..52f1c469455cc518f2c628041edbb8f5cb33466e
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/TIMES
@@ -0,0 +1,69 @@
+
+timer: Number of nodes = 2
+timer: Busiest calculating node was node = 1
+timer: Times refer to node = 1
+timer: Total elapsed wall-clock time (sec) = 137.882
+timer: CPU times (sec):
+Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+No communications time available. Compile with -DMPI_TIMING
+Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000
+Program times printed if > 0.000E+00 of total
+
+Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
+ /Tot.com /Tot.tot/Nod.max
+siesta 1 0.000 0.0000 137.965 1.0000 1.000
+Setup 1 0.000 0.0000 0.467 0.0034 0.891
+bands 3 0.000 0.0000 0.288 0.0021 0.993
+IterGeom 1 0.000 0.0000 136.559 0.9898 0.999
+state_init 1 0.000 0.0000 0.387 0.0028 0.796
+hsparse 1 0.000 0.0000 0.007 0.0001 0.818
+overlap 1 0.000 0.0000 0.170 0.0012 0.917
+Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000
+kinefsm 2 0.000 0.0000 0.159 0.0012 0.904
+nlefsm 2 0.000 0.0000 1.897 0.0137 0.991
+DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877
+DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000
+INITMESH 3 0.000 0.0000 0.054 0.0004 0.500
+DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862
+REMESH 1 0.000 0.0000 0.084 0.0006 0.685
+SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500
+PHION 1 0.000 0.0000 0.079 0.0006 0.988
+POISON 26 0.000 0.0000 0.050 0.0004 0.600
+fft 52 0.000 0.0000 0.050 0.0004 0.590
+IterSCF 24 0.000 0.0000 133.617 0.9685 1.000
+setup_H 24 0.000 0.0000 3.057 0.0222 0.996
+DHSCF 25 0.000 0.0000 3.288 0.0238 1.000
+DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999
+rhoofd 25 0.000 0.0000 1.396 0.0101 0.987
+cellXC 25 0.000 0.0000 0.177 0.0013 0.991
+vmat 25 0.000 0.0000 1.539 0.0112 1.000
+compute_dm 24 0.000 0.0000 130.403 0.9452 1.000
+diagon 24 0.000 0.0000 128.766 0.9333 0.994
+c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000
+c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786
+cdiag 105766 0.000 0.0000 121.516 0.8808 0.971
+cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522
+cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708
+cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818
+cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957
+c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987
+c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743
+MIXER 23 0.000 0.0000 0.029 0.0002 0.776
+WriteDM 24 0.000 0.0000 0.133 0.0010 0.947
+PostSCF 1 0.000 0.0000 0.920 0.0067 0.999
+DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981
+dfscf 1 0.000 0.0000 0.112 0.0008 0.979
+overfsm 1 0.000 0.0000 0.003 0.0000 0.749
+No communications time available. Compile with -DMPI_TIMING
+
+Definitions:
+Program: Name of a time-profiled routine (or code section)
+Calls: Number of profiled calls to a program
+Prg.com: CPU time in communications in one program in one node
+Tot.com: CPU time in communications in all progs. in one node
+Prg.tot: total CPU time in one program in one node
+Tot.tot: total CPU time in all programs in one node
+Nod.avg: average calculation time in one program across nodes
+Nod.max: maximum calculation time in one program across nodes
+Calculation time: CPU time excluding communications
+
diff --git a/tests/data/parsers/siesta/Fe/err.out.log b/tests/data/parsers/siesta/Fe/err.out.log
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tests/data/parsers/siesta/Fe/fdf-24349.log b/tests/data/parsers/siesta/Fe/fdf-24349.log
new file mode 100644
index 0000000000000000000000000000000000000000..c3e64da213e38b094741d141423f50db75839f03
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/fdf-24349.log
@@ -0,0 +1,343 @@
+SystemName bcc Fe ferro GGA
+SystemLabel Fe
+XML.Write T # default value
+XML.AbortOnErrors F # default value
+XML.AbortOnWarnings F # default value
+timer_report_threshold 0.000000000 # default value
+UseTreeTimer F # default value
+alloc_report_level 0 # default value
+alloc_report_threshold 0.000000000 # default value
+xc.functional GGA
+xc.authors PBE
+MM.Cutoff 30.00000000 Bohr # default value
+MM.UnitsEnergy eV # default value
+MM.UnitsDistance Ang # default value
+WriteIonPlotFiles F # default value
+Atom.Debug.KB.Generation F # default value
+KB.New.Reference.Orbitals F # default value
+user-basis F # default value
+user-basis-netcdf F # default value
+ReparametrizePseudos F # default value
+Restricted.Radial.Grid T # default value
+Rmax.Radial.Grid 0.000000000 # default value
+PAO.BasisSize DZP
+PAO.BasisType split # default value
+PAO.SoftDefault F # default value
+PAO.SoftInnerRadius 0.9000000000 # default value
+PAO.SoftPotential 40.00000000 # default value
+PAO.SplitNorm 0.1500000000 # default value
+PAO.SplitNormH -1.000000000 # default value
+Number_of_species 1
+%block Chemical_species_label
+ 1 26 Fe
+%endblock Chemical_species_label
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ (Backspace to) | 2 2|
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+%endblock PAO.Basis
+FilterCutoff 0.000000000 Ry # default value
+FilterTol 0.000000000 Ry # default value
+KB.Rmax 6.000000000 Bohr # default value
+PAO.EnergyShift 0.3674899422E-02 Ry
+# above item originally: PAO.EnergyShift 50.00000000 meV
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+PAO.Keep.Findp.Bug F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.Filter F # default value
+PAO.OldStylePolorbs T # default value
+PAO.SplitTailNorm F # default value
+PAO.FixSplitTable F # default value
+PAO.NewSplitCode F # default value
+PAO.Filter F # default value
+Vna.Filter F # default value
+PCC.Filter F # default value
+PAO.BasisType split # default value
+Atom-Setup-Only F # default value
+UseStructFile F # default value
+MD.UseStructFile F # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+AtomicCoordinatesFormat Fractional
+NumberOfAtoms 1
+ZM.UnitsLength Bohr # default value
+ZM.UnitsAngle rad # default value
+ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
+ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
+ZM.MaxDisplLength 0.2000000000 Bohr # default value
+ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
+ZM.CalcAllForces F # default value
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+UseSaveData F # default value
+MD.UseSaveXV F # default value
+MD.UseSaveZM F # default value
+WriteCoorInitial T # default value
+MD.TypeOfRun cg
+MaxBondDistance 6.000000000 Bohr # default value
+Output-Structure-Only F # default value
+WriteCoorXmol F # default value
+SpinPolarized T
+NonCollinearSpin F # default value
+HSetupOnly F # default value
+LongOutput F # default value
+WriteDenchar F # default value
+WriteMullikenPop 1
+WriteHirshfeldPop F # default value
+WriteVoronoiPop F # default value
+PartialChargesAtEveryGeometry F # default value
+PartialChargesAtEveryScfStep F # default value
+MeshCutoff 150.0000000 Ry
+# above item originally: MeshCutoff 150.0000000 Ry
+NetCharge 0.000000000 # default value
+MinSCFIterations 0 # default value
+MaxSCFIterations 40
+SCFMustConverge F # default value
+MixHamiltonian F # default value
+TS.MixH F # default value
+MixCharge F # default value
+Compat-pre-v4-DM-H F # default value
+SCF.MixAfterConvergence F # default value
+SCF.Recompute-H-After-Scf F # default value
+DM.NumberPulay 3
+DM.NumberBroyden 0 # default value
+DM.FIRE.Mixing F # default value
+DM.MixSCF1 F # default value
+DM.PulayOnFile F # default value
+DM.Pulay.Avoid.First.After.Kick F # default value
+DM.MixingWeight 0.1000000000
+DM.OccupancyTolerance 0.1000000000E-11 # default value
+DM.NumberKick 0 # default value
+DM.KickMixingWeight 0.5000000000 # default value
+DM.Tolerance 0.1000000000E-02
+DM.RequireEnergyConvergence F # default value
+DM.EnergyTolerance 0.7349806700E-06 Ry # default value
+DM.RequireHarrisConvergence F # default value
+DM.HarrisTolerance 0.7349806700E-06 Ry # default value
+MonitorForcesInSCF F # default value
+DM.InitSpinAF F # default value
+UseSaveData F # default value
+DM.UseSaveDM T
+NeglNonOverlapInt F # default value
+SolutionMethod diagon
+Diag.DivideAndConquer T # default value
+Diag.Memory 1.000000000 # default value
+ElectronicTemperature 0.1837449711E-02 Ry
+# above item originally: ElectronicTemperature 25.00000000 meV
+FixSpin F # default value
+ON.MaxNumIter 1000 # default value
+ON.etol 0.1000000000E-07 # default value
+ON.eta 0.000000000 Ry # default value
+ON.eta_alpha 0.000000000 Ry # default value
+ON.eta_beta 0.000000000 Ry # default value
+On.RcLWF 9.500000000 Bohr # default value
+ON.UseSaveLWF F # default value
+ON.functional kim # default value
+ON.ChemicalPotentialUse F # default value
+ON.ChemicalPotential F # default value
+ON.ChemicalPotentialRc 9.500000000 Bohr # default value
+ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
+ON.ChemicalPotentialOrder 100 # default value
+MD.VariableCell F # default value
+compat-pre-v4-dynamics F # default value
+MD.TypeOfRun cg
+MD.UseSaveCG F # default value
+Optim.Broyden F # default value
+MD.NumCGsteps 0
+MD.MaxCGDispl 0.1889726878 Bohr
+# above item originally: MD.MaxCGDispl 0.1000000000 Ang
+MD.MaxForceTol 0.1555739508E-02 Ry/Bohr
+# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang
+MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
+MD.InitialTimeStep 1 # default value
+MD.FinalTimeStep 1 # default value
+MD.LengthTimeStep 1.000000000 fs # default value
+MD.Quench F # default value
+MD.FireQuench F # default value
+MD.InitialTemperature 0.000000000 K # default value
+MD.TargetTemperature 0.000000000 K # default value
+MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
+MD.NoseMass 100.0000000 Ry*fs**2 # default value
+MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
+MD.AnnealOption TemperatureAndPressure # default value
+MD.TauRelax 100.0000000 fs # default value
+MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
+MD.FCDispl 0.4000000000E-01 Bohr # default value
+MD.FCfirst 1 # default value
+MD.FClast 1 # default value
+UseSpatialDecomposition F # default value
+UseDomainDecomposition F # default value
+Harris_functional F # default value
+WriteKpoints F # default value
+WriteForces F # default value
+WriteDM T # default value
+WriteDM.NetCDF F # default value
+WriteDM.History.NetCDF F # default value
+WriteDMHS.NetCDF F # default value
+WriteDMHS.History.NetCDF F # default value
+SCF.Read.Charge.NetCDF F # default value
+SCF.Read.Deformation.Charge.NetCDF F # default value
+SaveInitialChargeDensity F # default value
+UseNewDiagk F # default value
+WriteBands F # default value
+WriteKbands F # default value
+WriteEigenvalues F # default value
+WriteCoorStep T # label by itself
+WriteMDhistory F # default value
+WriteMDXmol F # default value
+UseSaveData F # default value
+SaveHS F # default value
+FixAuxiliaryCell F # default value
+NaiveAuxiliaryCell F # default value
+ReInitialiseDM T # default value
+DM.AllowReuse T # default value
+DM.AllowExtrapolation T # default value
+DM.NormalizationTolerance 0.1000000000E-04 # default value
+DM.NormalizeDuringSCF T # default value
+MullikenInSCF F # default value
+WarningMinimumAtomicDistance 1.000000000 Bohr # default value
+BornCharge F # default value
+ChangeKgridInMD F # default value
+Diag.ParallelOverK F # default value
+MD.RelaxCellOnly F # default value
+MD.RemoveIntraMolecularPressure F # default value
+COOP.Write F # default value
+SaveRho F # default value
+SaveDeltaRho F # default value
+SaveRhoXC F # default value
+SaveElectrostaticPotential F # default value
+SaveNeutralAtomPotential F # default value
+SaveTotalPotential F # default value
+SaveIonicCharge F # default value
+SaveBaderCharge F # default value
+SaveTotalCharge F # default value
+Siesta2Wannier90.WriteMmn F # default value
+Siesta2Wannier90.WriteUnk F # default value
+Siesta2Wannier90.WriteAmn F # default value
+Siesta2Wannier90.WriteEig F # default value
+Siesta2Wannier90.NumberOfBandsUp 0 # default value
+Siesta2Wannier90.NumberOfBandsDown 0 # default value
+Siesta2Wannier90.NumberOfBands 0 # default value
+RcSpatial 0.000000000 Bohr # default value
+ProcessorGridX 1 # default value
+ProcessorGridY 1 # default value
+ProcessorGridZ 1 # default value
+processorY 1 # default value
+blocksize 8 # default value
+NumberOfEigenStates 15 # default value
+TimeReversalSymmetryForKpoints T # default value
+kgrid_cutoff 28.34590317 Bohr
+# above item originally: kgrid_cutoff 15.00000000 Ang
+%block BandLines
+BandLines
+BandLinesScale pi/a # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+%block BandLines
+BandLines
+BandLinesScale pi/a # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+LongOutput F # default value
+WriteWaveFunctions F # default value
+ForceAuxCell F # default value
+AtomicCoordinatesFormat Fractional
+AtomCoorFormatOut Fractional # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+DM.FormattedFiles F # default value
+DM.FormattedInput F # default value
+DM.FormattedOutput F # default value
+SCF.Pulay.Damping -1.000000000 # default value
+SCF.MixingWeightAfterPulay 0.5000000000 # default value
+SCF.PulayMinimumHistory 2 # default value
+SCF.PulayDmaxRegion 1000.000000 # default value
+SCF.LinearMixingAfterPulay F # default value
+SCF.Pulay.UseSVD F # default value
+SCF.Pulay.DebugSVD T # default value
+SCF.Pulay.RcondSVD 0.1000000000E-07 # default value
+MeshSubDivisions 2 # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+PROCS_PER_NODE 4 # default value
+PROCS_PER_NODE 4 # default value
+DirectPhi F # default value
+SimulateDoping F # default value
+Diag.ParallelOverK F # default value
+LatticeConstant 5.423516139 Bohr
+# above item originally: LatticeConstant 2.870000000 Ang
+%block LatticeVectors
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+Diag.AllInOne F # default value
+Diag.DivideAndConquer T # default value
+Diag.NoExpert F # default value
+Diag.PreRotate F # default value
+Diag.Use2D T # default value
+SingleExcitation F # default value
+OccupationFunction FD # default value
+OccupationFunction FD # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+SCF.Want.Variational.EKS F # default value
+WriteCoorXmol F # default value
+WriteCoorCerius F # default value
+WFS.Write.For.Bands F # default value
+BasisPressure 0.2000000000 GPa # default value
+OpticalCalculation F # default value
diff --git a/tests/data/parsers/siesta/Fe/out b/tests/data/parsers/siesta/Fe/out
new file mode 100644
index 0000000000000000000000000000000000000000..f770c97a5fbab101df44044f92eeb8531389208a
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/out
@@ -0,0 +1,532 @@
+Siesta Version: siesta-4.0--500
+Architecture : mpiifort
+Compiler flags: mpiifort -O2
+PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
+PARALLEL version
+
+* Running on 2 nodes in parallel
+>> Start of run: 7-JUL-2016 9:10:12
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+************************** Dump of input data file ****************************
+# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
+# -----------------------------------------------------------------------------
+# FDF for bcc iron
+#
+# GGA, Ferromagnetic.
+# Scalar-relativistic pseudopotential with non-linear partial-core correction
+#
+# E. Artacho, April 1999
+# -----------------------------------------------------------------------------
+SystemName bcc Fe ferro GGA # Descriptive name of the system
+SystemLabel Fe # Short name for naming files
+# Output options
+WriteCoorStep
+WriteMullikenPop 1
+# Species and atoms
+NumberOfSpecies 1
+NumberOfAtoms 1
+%block ChemicalSpeciesLabel
+ 1 26 Fe
+%endblock ChemicalSpeciesLabel
+# Basis
+PAO.EnergyShift 50 meV
+PAO.BasisSize DZP
+%block PAO.Basis
+ Fe 2
+ 0 2 P
+ 6. 0.
+ 2 2
+ 0. 0.
+%endblock PAO.Basis
+LatticeConstant 2.87 Ang
+%block LatticeVectors
+ 0.50000 0.500000 0.500000
+ 0.50000 -0.500000 0.500000
+ 0.50000 0.500000 -0.500000
+%endblock LatticeVectors
+KgridCutoff 15. Ang
+%block BandLines
+ 1 0.00000 0.000000 0.000000 \Gamma
+ 40 2.00000 0.000000 0.000000 H
+ 28 1.00000 1.000000 0.000000 N
+ 28 0.00000 0.000000 0.000000 \Gamma
+ 34 1.00000 1.000000 1.000000 P
+%endblock BandLines
+xc.functional GGA # Exchange-correlation functional
+xc.authors PBE # Exchange-correlation version
+SpinPolarized true # Logical parameters are: yes or no
+MeshCutoff 150. Ry # Mesh cutoff. real space mesh
+# SCF options
+MaxSCFIterations 40 # Maximum number of SCF iter
+DM.MixingWeight 0.1 # New DM amount for next SCF cycle
+DM.Tolerance 1.d-3 # Tolerance in maximum difference
+ # between input and output DM
+DM.UseSaveDM true # to use continuation files
+DM.NumberPulay 3
+SolutionMethod diagon # OrderN or Diagon
+ElectronicTemperature 25 meV # Temp. for Fermi smearing
+# MD options
+MD.TypeOfRun cg # Type of dynamics:
+MD.NumCGsteps 0 # Number of CG steps for
+ # coordinate optimization
+MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
+ # in one CG step (Bohr)
+MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
+ # atomic force (Ry/Bohr)
+# Atomic coordinates
+AtomicCoordinatesFormat Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.000000000000 0.000000000000 0.000000000000 1
+%endblock AtomicCoordinatesAndAtomicSpecies
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: bcc Fe ferro GGA
+reinit: -----------------------------------------------------------------------
+reinit: System Label: Fe
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+ Species number: 1 Label: Fe Atomic number: 26
+Ground state valence configuration: 4s02 3d06
+Reading pseudopotential information in formatted form from Fe.psf
+
+Pseudopotential generated from a relativistic atomic calculation
+There are spin-orbit pseudopotentials available
+Spin-orbit interaction is not included in this calculation
+
+Valence configuration for pseudopotential generation:
+4s( 2.00) rc: 2.00
+4p( 0.00) rc: 2.00
+3d( 6.00) rc: 2.00
+4f( 0.00) rc: 2.00
+For Fe, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+ Warning: Empty PAO shell. l = 1
+ Will have a KB projector anyway...
+
+<basis_specs>
+===============================================================================
+Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=4
+ n=1 nzeta=2 polorb=1
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 6.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=4
+L=2 Nsemic=0 Cnfigmx=3
+ n=1 nzeta=2 polorb=0
+ splnorm: 0.15000
+ vcte: 0.0000
+ rinn: 0.0000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+L=2 Nkbl=1 erefs: 0.17977+309
+L=3 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+atom: Called for Fe (Z = 26)
+
+read_vps: Pseudopotential generation method:
+read_vps: ATM3 Troullier-Martins
+Total valence charge: 8.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: GGA Perdew, Burke & Ernzerhof 1996
+V l=0 = -2*Zval/r beyond r= 2.7645
+V l=1 = -2*Zval/r beyond r= 2.7645
+V l=2 = -2*Zval/r beyond r= 2.7645
+V l=3 = -2*Zval/r beyond r= 2.7645
+All V_l potentials equal beyond r= 1.9726
+This should be close to max(r_c) in ps generation
+All pots = -2*Zval/r beyond r= 2.7645
+Using large-core scheme for Vlocal
+
+atom: Estimated core radius 2.76453
+atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.05528
+atom: Maximum radius for r*vlocal+2*Zval: 2.79930
+GHOST: No ghost state for L = 0
+GHOST: No ghost state for L = 1
+GHOST: No ghost state for L = 2
+GHOST: No ghost state for L = 3
+
+KBgen: Kleinman-Bylander projectors:
+ l= 0 rc= 2.047986 el= -0.388305 Ekb= 4.259322 kbcos= 0.262992
+ l= 1 rc= 2.047986 el= -0.097543 Ekb= 2.850785 kbcos= 0.194191
+ l= 2 rc= 2.022544 el= -0.553240 Ekb=-12.567334 kbcos= -0.683368
+ l= 3 rc= 2.047986 el= 0.003178 Ekb= -1.649997 kbcos= -0.006611
+
+KBgen: Total number of Kleinman-Bylander projectors: 16
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 4s
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 6.000769
+ energy = -0.359899
+ kinetic = 0.368794
+ potential(screened) = -0.728692
+ potential(ionic) = -6.200046
+
+ izeta = 2
+ rmatch = 5.852607
+ splitnorm = 0.150000
+ energy = -0.302546
+ kinetic = 0.545359
+ potential(screened) = -0.847905
+ potential(ionic) = -6.625795
+
+SPLIT: Orbitals with angular momentum L= 2
+
+SPLIT: Basis orbitals for state 3d
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.003675 Ry
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.791692
+ energy = -0.550135
+ kinetic = 9.305455
+ potential(screened) = -9.855590
+ potential(ionic) = -18.595674
+
+ izeta = 2
+ rmatch = 2.235267
+ splitnorm = 0.150000
+ energy = -0.167120
+ kinetic = 12.792829
+ potential(screened) = -12.959949
+ potential(ionic) = -22.329705
+
+POLgen: Perturbative polarization orbital with L= 1
+
+POLgen: Polarization orbital for state 4s
+
+ izeta = 1
+ rc = 6.000769
+ energy = -0.010549
+ kinetic = 0.693233
+ potential(screened) = -0.703782
+ potential(ionic) = -5.834871
+atom: Total number of Sankey-type orbitals: 15
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 4s( 2.00)
+ 4p( 0.00)
+ 3d( 6.00)
+Vna: chval, zval: 8.00000 8.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 6.000769
+comcore: Pseudo-core radius Rcore= 3.778693
+
+atom: _________________________________________________________________________
+
+prinput: Basis input ----------------------------------------------------------
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 26 Fe # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+Fe 2 # Species label, number of l-shells
+ n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 6.001 5.853
+ 1.000 1.000
+ n=3 2 2 # n, l, Nzeta
+ 4.792 2.235
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+coor: Atomic-coordinates input format = Fractional
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+
+siesta: System type = bulk
+
+initatomlists: Number of atoms, orbitals, and projectors: 1 15 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Non-Collinear-spin run = F
+redata: SpinPolarized (Up/Down) run = T
+redata: Number of spin components = 2
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Mesh Cutoff = 150.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 40
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Performing Pulay mixing using = 3 iterations
+redata: Mix DM in first SCF step ? = F
+redata: Write Pulay info on disk? = F
+redata: Discard 1st Pulay DM after kick = F
+redata: New DM Mixing Weight = 0.1000
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: DM Tolerance for SCF = 0.001000
+redata: Require (free) Energy convergence in SCF = F
+redata: DM (free)Energy tolerance for SCF = 0.000010 eV
+redata: Require Harris convergence for SCF = F
+redata: DM Harris energy tolerance for SCF = 0.000010 eV
+redata: Antiferro initial spin density = F
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Divide and Conquer = T
+redata: Electronic Temperature = 0.0018 Ry
+redata: Fix the spin of the system = F
+redata: Dynamics option = Single-point calculation
+redata: ***********************************************************************
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 8
+
+
+* Orbital distribution balance (max,min): 8 7
+
+ Kpoints in: 1183 . Kpoints trimmed: 1099
+
+siesta: k-grid: Number of k-points = 1099
+siesta: k-grid: Cutoff (effective) = 16.156 Ang
+siesta: k-grid: Supercell and displacements
+siesta: k-grid: 0 13 0 0.000
+siesta: k-grid: 0 0 13 0.000
+siesta: k-grid: 13 0 0 0.000
+Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr
+Beware any cell changes by the end of the run
+Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr
+Beware any cell changes by the end of the run
+Naive supercell factors: 7 7 7
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 5145 5488
+
+ ====================================
+ Single-point calculation
+ ====================================
+
+outcoor: Atomic coordinates (fractional):
+ 0.00000000 0.00000000 0.00000000 1 1 Fe
+
+superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
+superc: Number of atoms, orbitals, and projectors: 343 5145 5488
+
+outcell: Unit cell vectors (Ang):
+ 1.435000 1.435000 1.435000
+ 1.435000 -1.435000 1.435000
+ 1.435000 1.435000 -1.435000
+
+outcell: Cell vector modules (Ang) : 2.485493 2.485493 2.485493
+outcell: Cell angles (23,13,12) (deg): 109.4712 70.5288 70.5288
+outcell: Cell volume (Ang**3) : 11.8200
+New_DM. Step: 1
+Initializing Density Matrix...
+
+initdm: Initial spin polarization (Qup-Qdown) = 4.000000
+New grid distribution: 1
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+
+InitMesh: MESH = 16 x 16 x 16 = 4096
+InitMesh: (bp) = 8 x 8 x 8 = 512
+InitMesh: Mesh cutoff (required, used) = 150.000 171.794 Ry
+ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600
+New grid distribution: 2
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+New grid distribution: 3
+ 1 1: 8 1: 8 1: 4
+ 2 1: 8 1: 8 5: 8
+Setting up quadratic distribution...
+ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600
+PhiOnMesh: Number of (b)points on node 0 = 256
+PhiOnMesh: nlist on node 0 = 25429
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -64.254281
+siesta: Eions = 711.951417
+siesta: Ena = 22.613146
+siesta: Ekin = 769.702259
+siesta: Enl = -468.825520
+siesta: DEna = 0.000000
+siesta: DUscf = 0.000000
+siesta: DUext = 0.000000
+siesta: Exc = -393.596676
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -781.882593
+siesta: Etot = -782.058208
+siesta: FreeEng = -782.060834
+
+ scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
+ scf: 1 -781.8826 -782.0582 -782.0608 0.93226 -5.2101
+timer: Routine,Calls,Time,% = IterSCF 1 5.702 69.90
+ scf: 2 -782.2936 -782.1238 -782.1254 0.06106 -6.2766
+ scf: 3 -782.2461 -782.1189 -782.1207 0.07964 -6.0974
+ scf: 4 -782.2283 -782.1787 -782.1814 0.02982 -5.7869
+ scf: 5 -782.2259 -782.1760 -782.1785 0.03042 -5.8430
+ scf: 6 -782.2357 -782.2207 -782.2237 0.01994 -5.8035
+ scf: 7 -782.2340 -782.2204 -782.2233 0.01832 -5.8888
+ scf: 8 -782.2362 -782.2306 -782.2334 0.01535 -5.9078
+ scf: 9 -782.2371 -782.2327 -782.2355 0.01440 -5.9090
+ scf: 10 -782.2414 -782.2363 -782.2387 0.01174 -5.8740
+ scf: 11 -782.2410 -782.2325 -782.2349 0.00923 -5.8784
+ scf: 12 -782.2418 -782.2305 -782.2330 0.00703 -5.8727
+ scf: 13 -782.2419 -782.2283 -782.2308 0.00675 -5.8783
+ scf: 14 -782.2419 -782.2284 -782.2309 0.00630 -5.8845
+ scf: 15 -782.2420 -782.2350 -782.2376 0.00497 -5.8937
+ scf: 16 -782.2421 -782.2363 -782.2389 0.00463 -5.8933
+ scf: 17 -782.2424 -782.2432 -782.2457 0.00296 -5.8863
+ scf: 18 -782.2424 -782.2431 -782.2456 0.00272 -5.8872
+ scf: 19 -782.2425 -782.2401 -782.2426 0.00163 -5.8958
+ scf: 20 -782.2425 -782.2386 -782.2412 0.00182 -5.8955
+ scf: 21 -782.2425 -782.2381 -782.2407 0.00188 -5.8941
+ scf: 22 -782.2426 -782.2398 -782.2424 0.00156 -5.8898
+ scf: 23 -782.2426 -782.2408 -782.2434 0.00133 -5.8893
+ scf: 24 -782.2426 -782.2429 -782.2455 0.00084 -5.8930
+
+SCF Convergence by dMax criterion
+max |DM_out - DM_in|: 0.00084008
+SCF cycle converged after 24 iterations
+
+Using DM_out to compute the final energy and forces
+
+siesta: E_KS(eV) = -782.2426
+
+siesta: E_KS - E_eggbox = -782.2426
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.000000 0.000000 -0.000000
+----------------------------------------
+ Max 0.000000
+ Res 0.000000 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.000000 constrained
+
+Stress-tensor-Voigt (kbar): -10.68 -10.68 -10.68 -5.21 5.21 -5.21
+(Free)E + p*V (eV/cell) -782.1664
+Target enthalpy (eV/cell) -782.2452
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: Fe
+Atom Qatom Qorb
+ 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
+ 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
+ 1 5.158 -0.151 0.446 0.905 0.905 0.968 0.905 0.968 -0.029
+ -0.029 -0.022 -0.029 -0.022 0.114 0.114 0.114
+
+mulliken: Qtot = 5.158
+
+mulliken: Spin DOWN
+
+Species: Fe
+Atom Qatom Qorb
+ 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
+ 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
+ 1 2.842 -0.244 0.544 0.538 0.538 0.343 0.538 0.343 -0.050
+ -0.050 -0.042 -0.050 -0.042 0.158 0.158 0.158
+
+mulliken: Qtot = 2.842
+Computing bands...
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -64.871014
+siesta: Eions = 711.951417
+siesta: Ena = 22.613146
+siesta: Ekin = 770.695719
+siesta: Enl = -473.896828
+siesta: DEna = 0.779783
+siesta: DUscf = 0.020155
+siesta: DUext = 0.000000
+siesta: Exc = -390.503158
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -782.242595
+siesta: Etot = -782.242600
+siesta: FreeEng = -782.245185
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -64.871014
+siesta: Kinetic = 770.695719
+siesta: Hartree = 86.251697
+siesta: Ext. field = 0.000000
+siesta: Exch.-corr. = -390.503158
+siesta: Ion-electron = -819.233229
+siesta: Ion-ion = -429.453629
+siesta: Ekinion = 0.000000
+siesta: Total = -782.242600
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.006669 -0.003249 -0.003249
+siesta: -0.003249 -0.006669 0.003249
+siesta: -0.003249 0.003249 -0.006669
+
+siesta: Cell volume = 11.819952 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00007263 0.00007263 Ry/Bohr**3
+siesta: 0.00666878 0.00666878 eV/Ang**3
+siesta: 10.68468152 10.68468152 kBar
+(Free)E+ p_basis*V_orbitals = -781.661100
+(Free)Eharris+ p_basis*V_orbitals = -781.661095
+
+siesta: Total spin polarization (Qup-Qdown) = 2.315396
+>> End of run: 7-JUL-2016 9:12:30
diff --git a/tests/data/parsers/siesta/Fe/out.log b/tests/data/parsers/siesta/Fe/out.log
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index 9a7dc827fd507140f69920bfdd033142b779bad1..4e284009a038dab0d70002e2627826cdce2685e3 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -52,14 +52,18 @@ parser_examples = [
'tests/data/parsers/phonopy/control.in'),
('parsers/gpaw', 'tests/data/parsers/gpaw/Fe2.gpw'),
('parsers/gpaw2', 'tests/data/parsers/gpaw2/H2_lcao.gpw2'),
- ('parsers/atk', 'tests/data/parsers/atk/Si2.nc')]
+ ('parsers/atk', 'tests/data/parsers/atk/Si2.nc'),
+ # ('parsers/gulp', 'tests/data/parsers/gulp/example6.got'), # Issue with section_method
+ # ('parsers/siesta', 'tests/data/parsers/siesta/Fe/out'), # Issue with dir.
+ ('parsers/elk', 'tests/data/parsers/elk/Al/info.out')
+ # ('parsers/elastic', 'tests/data/parsers/elastic/2nd/INFO_ElaStic') # 70Mb file 2big4git
+]
faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
-# TODO @dts: Phonopy getting double counted. tmp.out in phonopy also.
-correct_num_output_files = 30
+correct_num_output_files = 32
class TestLocalBackend(object):
@@ -302,5 +306,7 @@ def test_match(raw_files, no_warn):
parser = match_parser(mainfile, upload_files)
if parser is not None:
count += 1
+ else:
+ print("filename not matched is %s" % mainfile)
assert count == correct_num_output_files