element.xml
Hala (guest) 03 May 2017 20:12
I need to use Hs.xml and I could not find it in the library. How to built one?
element.xml
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how to built element.xml file
Hala (guest) 03 May 2017 20:12
You can generate species files using the program $EXCITINGROOT/bin/species. It requires the input files species.dat and species.input. You could use the ones that are stored in $EXCITINGROOT/species as an example. species.input contains the details on files that one would like to generate species.dat contains information about each element, but the last one in the list is Rf. It means that you would have to add the entry for Hs.
If you feel like trying, you can attempt to generate your own species. But maybe you could use something like this as a starting point? Regardless whether you use this species file or generate your own, please, be careful and make sure that core and semicore states are properly occupied in your calculations.
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Hs" name="Hassium" z="-108.000" mass="475773.8946">
<muffinTin rmin="0.100000E-06" radius="2.0000" rinf="22.0703" radialmeshPoints="800"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="true"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="5" l="3" kappa="3" occ="6.00000" core="false"/>
<atomicState n="5" l="3" kappa="4" occ="8.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="2.00000" core="false"/>
<atomicState n="6" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="6" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="6" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="6" l="2" kappa="3" occ="2.00000" core="false"/>
<atomicState n="7" l="0" kappa="1" occ="2.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.0000" searchE="false"/>
<custom l="0" type="lapw" trialEnergy="-0.2933" searchE="true"/>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2933" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-0.2933" searchE="true"/>
</lo>
<lo l="0">
<wf matchingOrder="1" trialEnergy="-0.2933" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-0.2933" searchE="true"/>
</lo>
<custom l="1" type="lapw" trialEnergy="-1.7348" searchE="true"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="-1.7348" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-1.7348" searchE="true"/>
</lo>
<lo l="1">
<wf matchingOrder="1" trialEnergy="-1.7348" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-1.7348" searchE="true"/>
</lo>
<custom l="2" type="lapw" trialEnergy="-0.1969" searchE="true"/>
<lo l="2">
<wf matchingOrder="0" trialEnergy="-0.1969" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-0.1969" searchE="true"/>
</lo>
<lo l="2">
<wf matchingOrder="1" trialEnergy="-0.1969" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-0.1969" searchE="true"/>
</lo>
<custom l="3" type="lapw" trialEnergy="-1.5853" searchE="true"/>
<lo l="3">
<wf matchingOrder="0" trialEnergy="-1.5853" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-1.5853" searchE="true"/>
</lo>
<lo l="3">
<wf matchingOrder="1" trialEnergy="-1.5853" searchE="true"/>
<wf matchingOrder="2" trialEnergy="-1.5853" searchE="true"/>
</lo>
<!-- Semi-Core States -->
<lo l="0">
<wf matchingOrder="0" trialEnergy="-0.2933" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.8832" searchE="true"/>
</lo>
<lo l="0">
<wf matchingOrder="0" trialEnergy="-3.8832" searchE="true"/>
<wf matchingOrder="1" trialEnergy="-3.8832" searchE="true"/>
</lo>
</basis>
</sp>
</spdb>
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