Output bug in vasprun.xml with Xe

[melissa_hines]

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>

[martin.schlipf]

Thank you for reporting this issue. May I ask, which version of VASP are you using?

I tried to reproduce this with 5.4.4, but it printed Xe. If you use 5.4.4 too, could you attach INCAR, POSCAR, KPOINTS, and POTCAR so that I can try your particular setup?