IVDW not included in the vasprun.xml

Problems running VASP: crashes, internal errors, "wrong" results.


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andrew_rosen
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IVDW not included in the vasprun.xml

#1 Post by andrew_rosen » Sun Apr 10, 2022 6:49 pm

When the IVDW flag is set in the INCAR, it is not included in the list of INCAR flags in the vasprun.xml file.

merzuk.kaltak
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Re: IVDW not included in the vasprun.xml

#2 Post by merzuk.kaltak » Mon Apr 11, 2022 8:18 am

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.

andrew_rosen
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Re: IVDW not included in the vasprun.xml

#3 Post by andrew_rosen » Mon Apr 11, 2022 8:10 pm

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
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merzuk.kaltak
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Re: IVDW not included in the vasprun.xml

#4 Post by merzuk.kaltak » Tue Apr 12, 2022 12:29 pm

I am glad your problem has been straighten out.

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