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
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jankey
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about KPOINT setting in PARCHG calculation
Last edited by jankey on Fri Oct 27, 2006 9:26 am, edited 1 time in total.
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admin
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about KPOINT setting in PARCHG calculation
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.
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.
Last edited by admin on Tue Nov 14, 2006 10:29 am, edited 1 time in total.