Commit 8ee114f6 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added calculation of Fermi surface

parent e310b1cd
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Au" name="gold" z="-79.0000" mass="359048.0559">
<muffinTin rmin="0.100000E-04" radius="2.0000" rinf="21.6740" radialmeshPoints="450"/>
<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="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="false"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="false"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="1.00000" 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"/>
<custom l="3" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.6551" searchE="true"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.0677" searchE="true"/>
</lo>
</basis>
<!-- Exciting code version: Lithium -->
<!-- Generation Scheme: simple -->
</sp>
</spdb>
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Au" name="gold" z="-79.0000" mass="359048.0559">
<muffinTin rmin="0.100000E-04" radius="2.5885" rinf="21.6740" radialmeshPoints="450"/>
<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="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="false"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="false"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="1.00000" core="false"/>
<basis>
<default>
<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
</default>
<custom l="0">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
</custom>
<custom l="1">
<wf matchingOrder="0" trialEnergy="0.6425" searchE="true"/>
</custom>
<custom l="2">
<wf matchingOrder="0" trialEnergy="0.2138" searchE="true"/>
</custom>
<custom l="3">
<wf matchingOrder="0" trialEnergy="1.3500" searchE="true"/>
</custom>
<lo l="0">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.6425" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.6425" searchE="true"/>
</lo>
<lo l="2">
<wf matchingOrder="0" trialEnergy="0.2138" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.2138" searchE="true"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="1.3500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="1.3500" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.6425" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.6425" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-1.7726" searchE="true"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="1.3500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="1.3500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.5552" 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>
Distance between is = 1 (Au), ia = 1 and
is = 1 (Au), ia = 1 : 0.000000000
This diff is collapsed.
Species : 1 (Au)
atom 1 is equivalent to atom(s)
1
Species : 1 (Au), atom : 1
n = 1, l = 0, k = 1 : -2962.649327
n = 2, l = 0, k = 1 : -521.9771559
n = 2, l = 1, k = 1 : -500.5007471
n = 2, l = 1, k = 2 : -433.0668050
n = 3, l = 0, k = 1 : -122.8533046
n = 3, l = 1, k = 1 : -113.2078867
n = 3, l = 1, k = 2 : -98.32768544
n = 3, l = 2, k = 2 : -82.32974936
n = 3, l = 2, k = 3 : -79.13102302
n = 4, l = 0, k = 1 : -26.32172255
n = 4, l = 1, k = 1 : -22.21127355
n = 4, l = 1, k = 2 : -18.64100862
n = 4, l = 2, k = 2 : -11.92059813
n = 4, l = 2, k = 3 : -11.25593509
n = 5, l = 0, k = 1 : -3.560349999
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
29 : nkpt; k-point, vkl, wkpt, nmat below
1 0.000000000 0.000000000 0.000000000 0.1953125000E-02 85
2 0.1250000000 0.000000000 0.000000000 0.1562500000E-01 85
3 0.2500000000 0.000000000 0.000000000 0.1562500000E-01 87
4 0.3750000000 0.000000000 0.000000000 0.1562500000E-01 87
5 0.5000000000 0.000000000 0.000000000 0.7812500000E-02 78
6 0.1250000000 0.1250000000 0.000000000 0.1171875000E-01 86
7 0.2500000000 0.1250000000 0.000000000 0.4687500000E-01 85
8 0.3750000000 0.1250000000 0.000000000 0.4687500000E-01 78
9 0.5000000000 0.1250000000 0.000000000 0.4687500000E-01 83
10 0.6250000000 0.1250000000 0.000000000 0.4687500000E-01 84
11 0.7500000000 0.1250000000 0.000000000 0.4687500000E-01 83
12 0.8750000000 0.1250000000 0.000000000 0.2343750000E-01 87
13 0.2500000000 0.2500000000 0.000000000 0.1171875000E-01 86
14 0.3750000000 0.2500000000 0.000000000 0.4687500000E-01 79
15 0.5000000000 0.2500000000 0.000000000 0.4687500000E-01 83
16 0.6250000000 0.2500000000 0.000000000 0.4687500000E-01 84
17 0.7500000000 0.2500000000 0.000000000 0.2343750000E-01 83
18 0.3750000000 0.3750000000 0.000000000 0.1171875000E-01 78
19 0.5000000000 0.3750000000 0.000000000 0.4687500000E-01 84
20 0.6250000000 0.3750000000 0.000000000 0.2343750000E-01 82
21 0.5000000000 0.5000000000 0.000000000 0.5859375000E-02 90
22 0.3750000000 0.2500000000 0.1250000000 0.4687500000E-01 83
23 0.5000000000 0.2500000000 0.1250000000 0.9375000000E-01 84
24 0.6250000000 0.2500000000 0.1250000000 0.4687500000E-01 84
25 0.5000000000 0.3750000000 0.1250000000 0.4687500000E-01 79
26 0.6250000000 0.3750000000 0.1250000000 0.9375000000E-01 81
27 0.7500000000 0.3750000000 0.1250000000 0.4687500000E-01 85
28 0.6250000000 0.5000000000 0.1250000000 0.2343750000E-01 82
29 0.7500000000 0.5000000000 0.2500000000 0.1171875000E-01 82
+----------------------------+
| Real-space lattice vectors |
+----------------------------+
vector a1 : 3.853500000 3.853500000 0.000000000
vector a2 : 3.853500000 0.000000000 3.853500000
vector a3 : 0.000000000 3.853500000 3.853500000
Stored column-wise as a matrix :
3.853500000 3.853500000 0.000000000
3.853500000 0.000000000 3.853500000
0.000000000 3.853500000 3.853500000
Inverse of matrix :
0.1297521733 0.1297521733 -0.1297521733
0.1297521733 -0.1297521733 0.1297521733
-0.1297521733 0.1297521733 0.1297521733
Unit cell volume : 114.4448056
+----------------------------------+
| Reciprocal-space lattice vectors |
+----------------------------------+
vector b1 : 0.8152569492 0.8152569492 -0.8152569492
vector b2 : 0.8152569492 -0.8152569492 0.8152569492
vector b3 : -0.8152569492 0.8152569492 0.8152569492
Stored column-wise as a matrix :
0.8152569492 0.8152569492 -0.8152569492
0.8152569492 -0.8152569492 0.8152569492
-0.8152569492 0.8152569492 0.8152569492
Inverse of matrix :
0.6133035732 0.6133035732 -0.000000000
0.6133035732 -0.000000000 0.6133035732
-0.000000000 0.6133035732 0.6133035732
Brillouin zone volume : 2.167422210
Species : 1 (Au), atom : 1
APW functions :
l = 0, order = 1 : 0.1500000000
l = 1, order = 1 : 0.6425000000
l = 2, order = 1 : 0.2137500000
l = 3, order = 1 : 1.350000000
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 : 0.1500000000
l.o. = 1, l = 0, order = 2 : 0.1500000000
l.o. = 2, l = 1, order = 1 : 0.6425000000
l.o. = 2, l = 1, order = 2 : 0.6425000000
l.o. = 3, l = 2, order = 1 : 0.2137500000
l.o. = 3, l = 2, order = 2 : 0.2137500000
l.o. = 4, l = 3, order = 1 : 1.350000000
l.o. = 4, l = 3, order = 2 : 1.350000000
l.o. = 5, l = 1, order = 1 : 0.6425000000
l.o. = 5, l = 1, order = 2 : 0.6425000000
l.o. = 5, l = 1, order = 3 : -1.772600000
l.o. = 6, l = 3, order = 1 : 1.350000000
l.o. = 6, l = 3, order = 2 : 1.350000000
l.o. = 6, l = 3, order = 3 : -2.555200000
0.5986171064E-01
0.4267698489E-01
0.6061932126E-01
0.1237809767
0.2746135459E-01
0.1214885995E-01
0.1993759932E-01
0.1262411816E-02
0.1142934483E-01
0.2096380412E-02
0.1042877839E-01
0.2690517725E-02
0.9326551324E-02
0.1603500130E-01
0.1458998299E-01
0.1329888422E-01
0.1160179601E-02
0.4526938550E-03
0.1725620454E-03
0.5392532700E-04
0.1192733704E-04
0.2440348089E-05
0.4387854220E-06
0.4034608550E-07
0.1542377477E-07
0.4477779454E-09
0.4619036900E-10
BEGIN_INFO
# Band-XCRYSDEN-Structure-File for Fermi surface plotting
# Launch as: xcrysden --bxsf FERMISURF(_UP/_DN).bxsf
Fermi Energy: 0.000000000
END_INFO
BEGIN_BLOCK_BANDGRID_3D
band_energies
BANDGRID_3D_BANDS
7
3 3 3
0.000000000 0.000000000 0.000000000
0.8152569492 0.8152569492 -0.8152569492
0.8152569492 -0.8152569492 0.8152569492
-0.8152569492 0.8152569492 0.8152569492
BAND: 13
-0.1726161138
-0.1723240466
-0.1714686963
-0.1701148519
-0.1683775825
-0.1664305771
-0.1645093162
-0.1628928657
-0.1618454615
BAND: 14
-0.1726161076
-0.1723240410
-0.1714686903
-0.1701148452
-0.1683775748
-0.1664305682
-0.1645093056
-0.1628928534
-0.1618454476
BAND: 15
-0.1153308369
-0.1154691611
-0.1158598479
-0.1164284736
-0.1170460668
-0.1175237532
-0.1176133192
-0.1170295555
-0.1155128709
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