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about KPOINT setting in PARCHG calculation

Posted: Fri Oct 27, 2006 9:26 am
by jankey
I have a question about the KPOINTS setting in PARCHG calculation.

The WAVECAR used in the PARCHG calculation is obtained in a selfconsistent calculation with a uniform K-point mesh. If I want to get a PARCHG for a certain line in the BZ, how can I set the KPOINTS? Is it useful to set the particular KPOINTS in the PARCHG calculation, which is different from the KPOINTS in the selfconsistent calculation?

about KPOINT setting in PARCHG calculation

Posted: Tue Nov 14, 2006 10:29 am
by admin
if you continue from WAVECAR, you can only get partial charges of k-points that were used in the run with which WAVECAR was generated (by setting KPUSE).
If you change the k-mesh, please do a non-scf calculation for the respectibve line in the BZ (as you would do to obtain the band structure) from the converged CHGCAR, and use the output WAVECAR of that run.