Commit f4ab1969 authored by Daniel Wortmann's avatar Daniel Wortmann

Next text updated

parent 7003cb02
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<fleurInput fleurInputVersion="0.30">
<comment>
Si bulk
</comment>
......@@ -12,13 +12,257 @@
<expertModes gw="0" isec1="99" secvar="F"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="1" gamma="F"/>
<kPointList name="default" count="2">
<kPoint weight=" 2.000000"> 0.250000 0.250000 0.250000</kPoint>
<kPoint weight=" 6.000000"> 0.250000 0.500000 0.500000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>-1 -1 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 1 1 .5000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 1 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>0 -1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 1 1 .5000000000</row-2>
<row-3>-1 0 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 0 1 .0000000000</row-2>
<row-3>0 1 0 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 -1 -1 .5000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 0 -1 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 -1 -1 .5000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 0 -1 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>1 1 1 .5000000000</row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="any">
<bulkLattice scale="1.0000000000" >
<bravaisMatrix>
<row-1>.0000000000 5.1306085335 5.1306085335</row-1>
<row-2>5.1306085335 .0000000000 5.1306085335</row-2>
......@@ -28,9 +272,15 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="Si-1" element="Si" atomicNumber="14" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.17000000" gridPoints="717" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2)</coreConfig>
<valenceConfig>(2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</valenceConfig>
<stateOccupation state="(3p1/2)" spinUp=".33333333" spinDown=".33333333"/>
<stateOccupation state="(3p3/2)" spinUp=".66666667" spinDown=".66666667"/>
</electronConfig>
<energyParameters s="3" p="3" d="3" f="4"/>
<lo type="SCLO" l="0" n="2" eDeriv="0"/>
<lo type="SCLO" l="1" n="2" eDeriv="0"/>
......
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable",$workdir);
......@@ -11,6 +10,6 @@ $result=jt::test_grepexists("$workdir/out","it= 6 is completed");
$result+=jt::test_grepnumber("$workdir/out","first approx. to ef",'.*: *([^ ]*)',0.18481,0.0001);
$result+=jt::test_grepnumber("$workdir/out","bandgap",".*: *([^ ]*)",0.08353,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-580.064565,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","6: *([^ ]*)",0.025832,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","6: *([^ ]*)",0.0261,0.0001);
jt::stageresult($workdir,$result,"1");
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