Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Bader charge density analysis

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paapu
Posts: 6
Joined: Tue Apr 26, 2011 12:35 pm

Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Post by paapu »

Dear Developers,

I compiled 'DOS Projection in Bader Volumes' using VASP5.2.2. with no problems.

However, when running the example dosrun.tar.gz. at http://theory.cm.utexas.edu/vtsttools/dos/
I get a different PROCAR compared what is in dosrun_complete.tar.gz at http://theory.cm.utexas.edu/vtsttools/dos/

The examples in http://theory.cm.utexas.edu/vtsttools/dos
are done with vasp4.6 and my trial with vasp5.2.2. Does this matter?

Could somebody check my attached PROCAR file and see whether it is correct or not?
At least the occupancies differ by a factor of 2.

terveisin, Markus
Attachments
PROCAR.my.txt
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