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@HemanthHaridas
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<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="C" name="carbon" z="-6.00000" mass="21894.16673">
<muffinTin rmin="0.100000E-04" radius="1.4500" rinf="21.0932" radialmeshPoints="250"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
<atomicState n="2" l="1" kappa="2" 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"/>
</basis>
</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="H" name="hydrogen" z="-1.00000" mass="1837.362220">
<muffinTin rmin="0.100000E-04" radius="1.1000" rinf="19.5924" radialmeshPoints="200"/>
<atomicState n="1" 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"/>
</basis>
</sp>
</spdb>
<input>
<title>DASI noSOC</title>
<structure speciespath="/home/ssm_grp/library/exciting/species">
<crystal scale="1.0" >
<basevect> 0.0 -1.084473963323379D+001 6.624569477095664D+000 </basevect>
<basevect> -0.0 1.084473963323379D+001 6.624569477095664D+000 </basevect>
<basevect> -5.677366878677726E+001 -0.000000000000000E+000 -0.000000000000000E+000 </basevect>
</crystal>
<species speciesfile='C.xml' rmt='1.0'>
<atom coord="-0.294929220 0.497893941 -0.000000000"/>
<atom coord="-0.430252708 0.117319401 -0.000000000"/>
<atom coord=" 0.294929220 -0.497893941 -0.000000000"/>
<atom coord=" 0.430252708 -0.117319401 0.000000000"/>
<atom coord=" 0.497893941 -0.294929220 -0.000000000"/>
<atom coord=" 0.117319401 -0.430252708 0.000000000"/>
<atom coord="-0.497893941 0.294929220 0.000000000"/>
<atom coord="-0.117319401 0.430252708 -0.000000000"/>
<atom coord="-0.706037834 0.293962166 -0.000000000"/>
<atom coord=" 0.706037834 -0.293962166 0.000000000"/>
</species>
<species speciesfile='N.xml' rmt='1.0'>
<atom coord="-0.796459632 -0.203540368 0.000000000"/>
<atom coord=" 0.796459632 0.203540368 -0.000000000"/>
</species>
<species speciesfile='H.xml' rmt='1.0'>
<atom coord=" 0.139591732 -0.860408268 0.000000000"/>
<atom coord="-0.139591732 0.860408268 -0.000000000"/>
</species>
</structure>
<groundstate
do="fromscratch"
xctype="GGA_PBE"
rgkmax="6"
gmaxvr="15"
ngridk="30 30 1"
swidth="1d-6"
epsengy="1d-6"
maxscl="40">
</groundstate>
<properties>
<bandstructure>
<plot1d>
<path steps="1000">
<point coord=" 0.000 0.000 0.000" label="Gamma"/>
<point coord=" 0.343 0.343 0.000" label="X"/>
<point coord=" 0.000 0.500 0.000" label="S"/>
<point coord=" 0.000 0.000 0.000" label="Gamma"/>
<point coord="-0.343 0.657 0.000" label="X1"/>
<point coord="-0.500 0.500 0.000" label="Y"/>
<point coord=" 0.000 0.000 0.000" label="Gamma"/>
</path>
</plot1d>
</bandstructure>
</properties>
</input>
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="N" name="nitrogen" z="-7.00000" mass="25532.72506">
<muffinTin rmin="0.100000E-04" radius="1.4500" rinf="18.9090" radialmeshPoints="250"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
<atomicState n="2" l="1" kappa="2" 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"/>
</basis>
</sp>
</spdb>
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