Commit a0dc6973 authored by Robin Hilgers's avatar Robin Hilgers

Repaired most tests. Tests which still fail have issues with either plotting...

Repaired most tests. Tests which still  fail have issues with either plotting (25,26), with cdnval (5,16,17,19,20) or have issues of unkown cause (24). Now trying to fix those issues.
parent 440fc382
......@@ -28,12 +28,12 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -28,12 +28,12 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F" >
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -27,7 +27,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<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"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<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="0.00000000" flipSpinPhi="0.00000000" 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"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<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="0.00000" flipSpinScale="F">
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<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="0.0000000" flipSpinScale="F">
<mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<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="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -25,7 +25,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpinPhi="0.00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -27,7 +27,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<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"/>
......
......@@ -27,7 +27,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="5" magMom="2.20000000" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" coreStates="5" magMom="2.20000000" flipSpinPhi="0.00000000" 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"/>
......
......@@ -27,7 +27,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<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"/>
......
......@@ -32,7 +32,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<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"/>
......
......@@ -27,14 +27,14 @@
</cell>
<xcFunctional name="pbe" 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="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -35,7 +35,7 @@
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -27,14 +27,14 @@
</cell>
<xcFunctional name="pbe" 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="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<ldaU l="1" U="-5.0" J="0.9" l_amf="F"/>
<ldaU l="2" U="8.0" J="0.9" l_amf="F"/>
</species>
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpin="T">
<species name="As-2" element="As" atomicNumber="33" coreStates="7" magMom=".00000000" flipSpinPhi=".00000000" flipSpinTheta="0.000000" flipSpinScale="F">
<mtSphere radius="2.21000000" gridPoints="731" logIncrement=".01700000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
......
......@@ -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=".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=".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=".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"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pbe" 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="Pi" flipSpinScale="F">
<mtSphere radius="2.16000000" gridPoints="521" logIncrement=".02200000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
......
......@@ -24,7 +24,7 @@
</cell>
<xcFunctional name="pbe" 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="Pi" flipSpinScale="F">
<mtSphere radius="2.16000000" gridPoints="521" logIncrement=".02200000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
......
......@@ -28,7 +28,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="Si-1" element="Si" atomicNumber="14" coreStates="1" 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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