Which WAVECAR to use for band decomposed charge density?

[kzhuo3]

Hi all,

I'm looking to get the partial charge densities of certain states from my band structure plot in a post production run using LPARD = .TRUE. This requires an inital WAVECAR file. Problem is, I'm not sure which WAVECAR to use.

I've asked around and people tell me different things. Some tell me to
1. use the WAVECAR that is produced during the band structure calculation

Yet others tell me to
2. use the WAVECAR from an initial scf calculation(which also produced the CHGCAR used for the band structure calculation)

Please let me know which way is correct. Thanks.

[admin]

You have to use the WAVECAR file which is compatible with the other parameters for that run to obtain the decomposed charges: therefore, also the k-point set has to be the same for the current run and the run which generated the WAVECAR file)