Commit ef8e1fd7 authored by Robin Hilgers's avatar Robin Hilgers

Edited new tests

parent ad35caa4
......@@ -33,7 +33,7 @@
</cell>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="F">
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.26000000" gridPoints="747" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -33,14 +33,14 @@
</cell>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.24000000" gridPoints="741" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="8"/>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="As-1" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="As-1" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.24000000" gridPoints="741" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="8"/>
<energyParameters s="4" p="4" d="4" f="4"/>
......
......@@ -33,7 +33,7 @@
</cell>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="K-1" element="K" atomicNumber="19" coreStates="4" magMom=".00000000" flipSpin="T">
<species name="K-1" element="K" atomicNumber="19" coreStates="4" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.80000000" gridPoints="925" logIncrement=".01300000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......@@ -41,7 +41,7 @@
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="Cl-1" element="Cl" atomicNumber="17" coreStates="4" magMom=".00000000" flipSpin="T">
<species name="Cl-1" element="Cl" atomicNumber="17" coreStates="4" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.54000000" gridPoints="841" logIncrement=".01400000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="3" p="3" d="3" f="4"/>
......
......@@ -31,7 +31,7 @@
<!--<xcFunctional name="pbe" relativisticCorrections="F"/>-->
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom=".00000000" flipSpin="T">
<species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.17000000" gridPoints="717" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
......
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