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IVDW not included in the vasprun.xml
Posted: Sun Apr 10, 2022 6:49 pm
by andrew_rosen
When the IVDW flag is set in the INCAR, it is not included in the list of INCAR flags in the vasprun.xml file.
Re: IVDW not included in the vasprun.xml
Posted: Mon Apr 11, 2022 8:18 am
by merzuk.kaltak
Dear Andrew,
thank you for your report.
Please let as know which vasp-version you use and upload a minimal example (INCAR, POSCAR, KPOINTS, POTCAR and vasprun.xml) with the missing IVDW in vasprun.xml.
Re: IVDW not included in the vasprun.xml
Posted: Mon Apr 11, 2022 8:10 pm
by andrew_rosen
Hello,
It looks like this was actually resolved in a relatively recent version of VASP. The bug occurs with VASP 5.4.1 but is not present with VASP 6.3.0, so thanks for taking care of it!
For reference, the files are attached in case anyone is curious.
test.zip
Andrew
Re: IVDW not included in the vasprun.xml
Posted: Tue Apr 12, 2022 12:29 pm
by merzuk.kaltak
I am glad your problem has been straighten out.