Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes
Posted: Fri Jun 03, 2011 11:53 am
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
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