Output bug in vasprun.xml with Xe
Posted: Mon Jan 13, 2020 6:15 pm
VASP outputs the name of Xe as X in vasprun.xml. Here is an excerpt for a calculation on XeF2, showing two F atoms and one X atom.
Code: Select all
<atominfo>
<atoms> 3 </atoms>
<types> 2 </types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>F </c><c> 1</c></rc>
<rc><c>F </c><c> 1</c></rc>
<rc><c>X </c><c> 2</c></rc>
</set>
</array>
<array name="atomtypes" >
<dimension dim="1">type</dimension>
<field type="int">atomspertype</field>
<field type="string">element</field>
<field>mass</field>
<field>valence</field>
<field type="string">pseudopotential</field>
<set>
<rc><c> 2</c><c>F </c><c> 18.99800000</c><c> 7.00000000</c><c> PAW F 31May2000 </c></rc>
<rc><c> 1</c><c>X </c><c> 131.29400000</c><c> 8.00000000</c><c> PAW Xe 07Sep2000 </c></rc>
</set>
</array>