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Commit f914770f authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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added spin-polarised calcs with/without SO

parent aad9197c
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test/examples/AFM/BONDLENGTH.OUT 0 → 100644
View file @ f914770f
Distance between is = 1 (Fe), ia = 1 and
is = 1 (Fe), ia = 1 : 0.000000000
is = 1 (Fe), ia = 2 : 4.503242033
Distance between is = 1 (Fe), ia = 2 and
is = 1 (Fe), ia = 1 : 4.503242033
is = 1 (Fe), ia = 2 : 0.000000000
test/examples/AFM/EIGVAL.OUT 0 → 100644
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This diff is collapsed.
test/examples/AFM/EQATOMS.OUT 0 → 100644
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Species : 1 (Fe)
atom 1 is equivalent to atom(s)
1 2
atom 2 is equivalent to atom(s)
1 2
test/examples/AFM/EVALCORE.OUT 0 → 100644
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Species : 1 (Fe), atom : 1
n = 1, l = 0, k = 1 : -256.2173518
n = 2, l = 0, k = 1 : -29.41492457
n = 2, l = 1, k = 1 : -25.28096060
n = 2, l = 1, k = 2 : -24.82298311
Species : 1 (Fe), atom : 2
n = 1, l = 0, k = 1 : -256.2173518
n = 2, l = 0, k = 1 : -29.41492457
n = 2, l = 1, k = 1 : -25.28096060
n = 2, l = 1, k = 2 : -24.82298311
test/examples/AFM/Fe.xml 0 → 100644
View file @ f914770f
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Fe" name="iron" z="-26.0000" mass="101799.2074">
<muffinTin rmin="0.100000E-04" radius="2.0000" rinf="23.4878" radialmeshPoints="350"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="3" l="2" kappa="3" occ="2.00000" core="false"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="2" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.4344" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.2388" searchE="true"/>
</lo>
</basis>
</sp>
</spdb>
test/examples/AFM/Fe_scf.xml 0 → 100644
View file @ f914770f
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Fe" name="iron" z="-26.0000" mass="101799.2074">
<muffinTin rmin="0.100000E-04" radius="2.0000" rinf="23.4878" radialmeshPoints="350"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="3" l="2" kappa="3" occ="2.00000" core="false"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="false"/>
<basis>
<default>
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
</default>
<custom l="0">
<wf matchingOrder="0" trialEnergy="0.7175" searchE="true"/>
</custom>
<custom l="1">
<wf matchingOrder="0" trialEnergy="1.2525" searchE="true"/>
</custom>
<custom l="2">
<wf matchingOrder="0" trialEnergy="0.2850" searchE="true"/>
</custom>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.7175" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7175" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.2525" searchE="true"/>
<wf matchingOrder="1" trialEnergy="1.2525" searchE="true"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.2850" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.2850" searchE="true"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.7175" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.7175" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.7682" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="1.2525" searchE="true"/>
<wf matchingOrder="1" trialEnergy="1.2525" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-1.5238" searchE="true"/>
</lo>
</basis>
<!-- This file was automatically generated-->
<!-- Default linearization energies have been replaced by that -->
<!-- found using findlinentype='Wigner_Seitz' method -->
</sp>
</spdb>
test/examples/AFM/INFO.OUT 0 → 100644
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test/examples/AFM/INFO.OUT.annotate 0 → 100644
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test/examples/AFM/KPOINTS.OUT 0 → 100644
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32 : nkpt; k-point, vkl, wkpt, nmat below
1 0.000000000 0.000000000 0.000000000 0.4629629630E-02 173
2 0.1666666667 0.000000000 0.000000000 0.2777777778E-01 181
3 0.3333333333 0.000000000 0.000000000 0.2777777778E-01 184
4 0.5000000000 0.000000000 0.000000000 0.1388888889E-01 176
5 0.1666666667 0.1666666667 0.000000000 0.2777777778E-01 179
6 0.3333333333 0.1666666667 0.000000000 0.5555555556E-01 179
7 0.5000000000 0.1666666667 0.000000000 0.5555555556E-01 182
8 0.6666666667 0.1666666667 0.000000000 0.5555555556E-01 179
9 0.8333333333 0.1666666667 0.000000000 0.2777777778E-01 179
10 0.3333333333 0.3333333333 0.000000000 0.2777777778E-01 175
11 0.5000000000 0.3333333333 0.000000000 0.5555555556E-01 174
12 0.6666666667 0.3333333333 0.000000000 0.2777777778E-01 175
13 0.5000000000 0.5000000000 0.000000000 0.1388888889E-01 178
14 0.1666666667 0.1666666667 0.1666666667 0.9259259259E-02 180
15 0.3333333333 0.1666666667 0.1666666667 0.2777777778E-01 178
16 0.5000000000 0.1666666667 0.1666666667 0.2777777778E-01 170
17 0.6666666667 0.1666666667 0.1666666667 0.2777777778E-01 178
18 0.8333333333 0.1666666667 0.1666666667 0.2777777778E-01 180
19 0.3333333333 0.3333333333 0.1666666667 0.2777777778E-01 181
20 0.5000000000 0.3333333333 0.1666666667 0.5555555556E-01 178
21 0.6666666667 0.3333333333 0.1666666667 0.5555555556E-01 181
22 0.8333333333 0.3333333333 0.1666666667 0.5555555556E-01 178
23 0.5000000000 0.5000000000 0.1666666667 0.2777777778E-01 178
24 0.6666666667 0.5000000000 0.1666666667 0.5555555556E-01 178
25 0.8333333333 0.5000000000 0.1666666667 0.2777777778E-01 170
26 0.6666666667 0.6666666667 0.1666666667 0.2777777778E-01 181
27 0.3333333333 0.3333333333 0.3333333333 0.9259259259E-02 174
28 0.5000000000 0.3333333333 0.3333333333 0.2777777778E-01 176
29 0.6666666667 0.3333333333 0.3333333333 0.2777777778E-01 174
30 0.5000000000 0.5000000000 0.3333333333 0.2777777778E-01 174
31 0.6666666667 0.5000000000 0.3333333333 0.2777777778E-01 176
32 0.5000000000 0.5000000000 0.5000000000 0.4629629630E-02 186
test/examples/AFM/LATTICE.OUT 0 → 100644
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+----------------------------+
| Real-space lattice vectors |
+----------------------------+
vector a1 : 5.200000000 0.000000000 0.000000000
vector a2 : 0.000000000 5.200000000 0.000000000
vector a3 : 0.000000000 0.000000000 5.200000000
Stored column-wise as a matrix :
5.200000000 0.000000000 0.000000000
0.000000000 5.200000000 0.000000000
0.000000000 0.000000000 5.200000000
Inverse of matrix :
0.1923076923 0.000000000 0.000000000
0.000000000 0.1923076923 0.000000000
0.000000000 0.000000000 0.1923076923
Unit cell volume : 140.6080000
+----------------------------------+
| Reciprocal-space lattice vectors |
+----------------------------------+
vector b1 : 1.208304867 0.000000000 0.000000000
vector b2 : 0.000000000 1.208304867 0.000000000
vector b3 : 0.000000000 0.000000000 1.208304867
Stored column-wise as a matrix :
1.208304867 0.000000000 0.000000000
0.000000000 1.208304867 0.000000000
0.000000000 0.000000000 1.208304867
Inverse of matrix :
0.8276057041 0.000000000 0.000000000
0.000000000 0.8276057041 0.000000000
0.000000000 0.000000000 0.8276057041
Brillouin zone volume : 1.764125892
test/examples/AFM/LINENGY.OUT 0 → 100644
View file @ f914770f
Species : 1 (Fe), atom : 1
APW functions :
l = 0, order = 1 : 0.7175000000
l = 1, order = 1 : 1.252500000
l = 2, order = 1 : 0.2850000000
l = 3, order = 1 : 0.1500000000
l = 3, order = 2 : 0.1500000000
l = 4, order = 1 : 0.1500000000
l = 4, order = 2 : 0.1500000000
l = 5, order = 1 : 0.1500000000
l = 5, order = 2 : 0.1500000000
l = 6, order = 1 : 0.1500000000
l = 6, order = 2 : 0.1500000000
l = 7, order = 1 : 0.1500000000
l = 7, order = 2 : 0.1500000000
l = 8, order = 1 : 0.1500000000
l = 8, order = 2 : 0.1500000000
local-orbital functions :
l.o. = 1, l = 0, order = 1 : 0.7175000000
l.o. = 1, l = 0, order = 2 : 0.7175000000
l.o. = 2, l = 1, order = 1 : 1.252500000
l.o. = 2, l = 1, order = 2 : 1.252500000
l.o. = 3, l = 2, order = 1 : 0.2850000000
l.o. = 3, l = 2, order = 2 : 0.2850000000
l.o. = 4, l = 0, order = 1 : 0.7175000000
l.o. = 4, l = 0, order = 2 : 0.7175000000
l.o. = 4, l = 0, order = 3 : -2.768150000
l.o. = 5, l = 1, order = 1 : 1.252500000
l.o. = 5, l = 1, order = 2 : 1.252500000
l.o. = 5, l = 1, order = 3 : -1.523800000
Species : 1 (Fe), atom : 2
APW functions :
l = 0, order = 1 : 0.7175000000
l = 1, order = 1 : 1.252500000
l = 2, order = 1 : 0.2850000000
l = 3, order = 1 : 0.1500000000
l = 3, order = 2 : 0.1500000000
l = 4, order = 1 : 0.1500000000
l = 4, order = 2 : 0.1500000000
l = 5, order = 1 : 0.1500000000
l = 5, order = 2 : 0.1500000000
l = 6, order = 1 : 0.1500000000
l = 6, order = 2 : 0.1500000000
l = 7, order = 1 : 0.1500000000
l = 7, order = 2 : 0.1500000000
l = 8, order = 1 : 0.1500000000
l = 8, order = 2 : 0.1500000000
local-orbital functions :
l.o. = 1, l = 0, order = 1 : 0.7175000000
l.o. = 1, l = 0, order = 2 : 0.7175000000
l.o. = 2, l = 1, order = 1 : 1.252500000
l.o. = 2, l = 1, order = 2 : 1.252500000
l.o. = 3, l = 2, order = 1 : 0.2850000000
l.o. = 3, l = 2, order = 2 : 0.2850000000
l.o. = 4, l = 0, order = 1 : 0.7175000000
l.o. = 4, l = 0, order = 2 : 0.7175000000
l.o. = 4, l = 0, order = 3 : -2.768150000
l.o. = 5, l = 1, order = 1 : 1.252500000
l.o. = 5, l = 1, order = 2 : 1.252500000
l.o. = 5, l = 1, order = 3 : -1.523800000
test/examples/AFM/MOMENT.OUT 0 → 100644
View file @ f914770f
-0.1941566080E-16
-0.2315410891E-16
0.2431743581E-16
0.1326014467E-16
-0.1318941231E-15
0.2871763689E-17
0.7061018288E-16
0.2243184502E-16
0.1037677365E-15
-0.4428078498E-16
-0.3494956725E-16
0.9526183638E-16
0.1077172220E-16
-0.6165164394E-16
0.6702852067E-16
0.4210507800E-16
0.8875918655E-16
-0.6236640038E-16
-0.1848978547E-16
0.4512157386E-16
test/examples/AFM/RMSDVEFF.OUT 0 → 100644
View file @ f914770f
0.3308606674E-01
0.2500647267E-01
0.1757517356E-02
0.2457104305E-02
0.1035136448E-02
0.3469774567E-03
0.1048798625E-03
0.9214845800E-04
0.2141138182E-04
0.4902642162E-05
0.1285871025E-05
0.3311531444E-06
0.5598693859E-07
0.6511487019E-07
0.8117888451E-07
0.3929408409E-07
0.5150182277E-07
0.4413421927E-07
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