Commit 6c11f5e9 authored by Robin Hilgers's avatar Robin Hilgers

Some more conflicts resolved

parent ef8e1fd7
......@@ -26,7 +26,7 @@
<LibXCID exchange="1" correlation="9" />
</xcFunctional>
<atomSpecies>
<species name="Cu-1" element="Cu" atomicNumber="29" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="Cu-1" element="Cu" atomicNumber="29" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -53,7 +53,7 @@
<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="F" supercellX="1" supercellY="1" 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"/>
......
......@@ -29,7 +29,7 @@
<LibXCName exchange="gga_x_pbe" correlation="gga_c_pbe" />
</xcFunctional>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -63,7 +63,7 @@
<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="F" supercellX="1" supercellY="1" 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"/>
......
......@@ -63,7 +63,7 @@
<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="F" supercellX="1" supercellY="1" 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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