Commit 74450ca1 authored by Robin Hilgers's avatar Robin Hilgers

Modified CoUnfold test to work with channged inp.xml file

parent e7270376
......@@ -29,7 +29,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="5" magMom="1.60000000" flipSpin="T">
<species name="Co-1" element="Co" atomicNumber="27" coreStates="5" magMom="1.60000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.30000000" gridPoints="761" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......@@ -59,7 +59,7 @@
<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="T" supercellX="2" supercellY="2" supercellZ="1"/>
<plotting iplot="0" score="F" plplot="F"/>
<plotting iplot="0"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
......
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