Commit 08c4e314 authored by Frank Freimuth's avatar Frank Freimuth

Update wann_inp-2.xml

parent ddd58c0f
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<fleurInput fleurInputVersion="0.32">
<comment>
unnamed project
title
</comment>
<calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.90" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<cutoffs Kmax="4.20000000" Gmax="12.60000000" GmaxXC="12.60000000" numbands="8"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F" l_onlyMtStDen="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="2" ny="2" nz="2" gamma="F"/>
<!-- k-points included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<!-- symmetry operations included here -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="sym.xml"> </xi:include>
</calculationSetup>
<cell>
<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>
<bulkLattice scale="1.0000000000" latnam="any">
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1>.0000000000 3.3710000000 3.3710000000</row-1>
<row-2>3.3710000000 .0000000000 3.3710000000</row-2>
<row-3>3.3710000000 3.3710000000 .0000000000</row-3>
<row-1> 0.0000000000 3.3710000000 3.3710000000</row-1>
<row-2> 3.3710000000 0.0000000000 3.3710000000</row-2>
<row-3> 3.3710000000 3.3710000000 0.0000000000</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
<mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
<species name="C-1" element="C" atomicNumber="6" flipSpinPhi=".00000000" flipSpinTheta=".00000000" flipSpinScale="F">
<mtSphere radius="1.42000000" gridPoints="471" logIncrement=".02200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<electronConfig>
<coreConfig>(1s1/2)</coreConfig>
<valenceConfig>(2s1/2) (2p1/2) (2p3/2)</valenceConfig>
<stateOccupation state="(2p1/2)" spinUp=".33333333" spinDown=".33333333"/>
<stateOccupation state="(2p3/2)" spinUp=".66666667" spinDown=".66666667"/>
</electronConfig>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
......@@ -282,20 +47,24 @@
<atomGroup species="C-1">
<relPos label=" 1">-1.000/8.000 -1.000/8.000 -1.000/8.000</relPos>
<relPos label=" 2">1.000/8.000 1.000/8.000 1.000/8.000</relPos>
<force calculate="F" relaxXYZ="FFT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F" wannier="T">
<checks vchk="F" cdinf="F" disp="F"/>
<output dos="F" band="F" vacdos="F" slice="F" mcd="F" wannier="T">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
<bandSelection minSpinUp="1" maxSpinUp="8"/>
<jobList> !projgen matrixmmn prepwan90 matrixamn endjobs </jobList>
</wannier>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
<wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
<bandSelection minSpinUp="1" maxSpinUp="8"/>
<jobList> !projgen matrixmmn prepwan90 matrixamn mmn0 endjobs </jobList>
</wannier>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
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