Commit e6b66d2d authored by Robin Hilgers's avatar Robin Hilgers

Some corrections to tests

parent 845c5c96
......@@ -24,19 +24,19 @@
</cell>
<xcFunctional name="wc" relativisticCorrections="F"/>
<atomSpecies>
<species name="Pb-1" element="Pb" atomicNumber="82" coreStates="19" magMom=".00000000" flipSpin="T">
<species name="Pb-1" element="Pb" atomicNumber="82" coreStates="19" magMom=".00000000" flipSpinPhi="0.00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.10000000" gridPoints="853" logIncrement=".01600000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="6" p="6" d="6" f="5"/>
<lo type="SCLO" l="2" n="5" eDeriv="0"/>
</species>
<species name="Ti-2" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpin="T">
<species name="Ti-2" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpinPhi="0.00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="1.95000000" gridPoints="517" logIncrement=".02300000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="O-3" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="O-3" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpinPhi="0.00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="1.35000000" gridPoints="293" logIncrement=".03500000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
......
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