I am very new to Fleur code. I have tried to calculate Jij for Fe. But I am facing the error
" elementList(currentElementIndex): iteration
elementName Forcetheorem_Loop
ERROR: Closing xml element inconsistency!"
Can anyone help me with this
inp.xml file below
This XML file does not appear to have any style information associated with it. The document tree is shown below.
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<fleurInput fleurInputVersion="0.35">
<comment> Fe fcc 2-atom uc </comment>
<calculationSetup>
<cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="10.20000000" numbands="0"/>
<scfLoop itmax="15" minDistance=".00001000" maxIterBroyd="15" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<magnetism jspins="2"/>
<soc l_soc="F" theta=".00000000" phi=".00000000" spav="F"/>
<expertModes spex="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"/>
</calculationSetup>
<cell>
<bzIntegration valenceElectrons="32.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointListSelection listName="default"/>
<!-- k-points included here -->
</bzIntegration>
<!-- symmetry operations included here -->
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1> 4.8224683760000007 0.0000000000000000 0.0000000000000000</row-1>
<row-2> 0.0000000000000000 4.8224683760000007 0.0000000000000000</row-2>
<row-3> 0.0000000000000000 0.0000000000000000 6.8200000000000003</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<atomSpecies>
<species name="Iron (Fe)" element="Fe" atomicNumber="26">
<mtSphere radius="2.35000000" gridPoints="777" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig flipSpins="F">
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="1.20000000" spinDown="1.20000000"/>
<stateOccupation state="(3d5/2)" spinUp="2.90000000" spinDown=".70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="Fe-1" element="Fe" atomicNumber="26">
<mtSphere radius="2.35000000" gridPoints="661" logIncrement=".01800000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig flipSpins="F">
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="1.20000000" spinDown="1.20000000"/>
<stateOccupation state="(3d5/2)" spinUp=".70000000" spinDown="2.90000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Iron (Fe)">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Fe-1">
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" slice="F">
<checks vchk="F" cdinf="F"/>
<bandDOS minEnergy="-.50000000*Htr" maxEnergy=".50000000*Htr" sigma=".01500000" storeEVData="T"/>
<vacuumDOS vacdos="F" 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" polar="F">
<plot TwoD="T" vec1=" 1.0 0.0 0.0" vec2=" 0.0 1.0 0.0" vec3=" 0.0 0.0 1.0" zero=" 0.0 0.0 0.0" file="plot"/>
</plotting>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism mcd="F" energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<forceTheorem>
<Jij thetaj="0.1*Pi">
<qVectors>
<q> 0.0 0.0 0.0 </q>
<q> 0.1 0.0 0.0 </q>
</qVectors>
</Jij>
</forceTheorem>
<!-- We include the file relax.xml here to enable relaxations (see documentation) -->
<xi:fallback/>
</xi:include>
</fleurInput>
<!-- Initial (original) inpgen input (only for documentation purposes):
Fe fcc 2-atom uc
&input film=f /
&lattice latsys='tP', a=0.7071068, c=1.0, a0=6.82 /
2
26.0 0.0 0.0 0.0
26.1 0.5 0.5 0.5
&atom element="Fe" id=26.0 bmu=2.20 /
&atom element="Fe" id=26.1 bmu=-2.20 /
&end /
-->
EDIT by Gregor: I added code tags around the inp.xml file