inp.xml 2.86 KB
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
   <comment>
      Fe fcc 2-atom uc
   </comment>
   <calculationSetup>
      <cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="8.50000000" numbands="0"/>
      <scfLoop itmax="4" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
      <magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
      <nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b="0.5" thetaJ="0.0" nsh="0">
         <qss>0.0 0.0 0.0</qss>
      </nocoParams>
      <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
      <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
         <kPointCount count="5" gamma="F"/>
      </bzIntegration>
      <energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
   </calculationSetup>
   <cell>
      <symmetryFile filename="sym.out"/>
      <bulkLattice scale="1.000000000000" latnam="squ">
         <a1>4.82246838</a1>
         <c>6.82000000</c>
      </bulkLattice>
   </cell>
   <xcFunctional name="pbe" relativisticCorrections="F"/>
   <atomSpecies>
      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="5" magMom="2.20000000" flipSpin="T">
         <mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
         <atomicCutoffs lmax="8" lnonsphr="6"/>
         <energyParameters s="4" p="4" d="3" f="4"/>
         <lo type="SCLO" l="1" n="3" eDeriv="0"/>
      </species>
   </atomSpecies>
   <atomGroups>
      <atomGroup species="Fe-1">
         <relPos>0.0 0.0 0.0</relPos>
         <force calculate="T" relaxXYZ="TTT"/>
         <nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="0.0" b_cons_x="0.0" b_cons_y="0.0"/>
      </atomGroup>
      <atomGroup species="Fe-1">
         <relPos>0.5 0.5 0.5</relPos>
         <force calculate="T" relaxXYZ="TTT"/>
         <nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="3.1415926536" b_cons_x="0.0" b_cons_y="0.0"/>
      </atomGroup>
   </atomGroups>
   <output dos="F" band="F" vacdos="F" slice="F">
      <checks vchk="F" cdinf="F" disp="F"/>
      <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
      <plotting iplot="F" score="F" plplot="F"/>
      <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
      <specialOutput form66="F" eonly="F" bmt="F"/>
   </output>
</fleurInput>