[Pw_forum] projwfc analysis

[Paolo Giannozzi]

On May 23, 2007, at 17:16 , Jess Kondor wrote:

>  is it really needed (and correct) to use 'projwfc' code after non-scf
> calculation? The number of k-points will be huge with respect to scf
> calculation, and thus the computer time for analysis will be  
> increased.

if you want a nice-looking and accurate DOS, you need a sizable
number of k-points (typically larger than what you need for a good scf).
Also, if you want your DOS to cover the energy range of conduction
bands, you typically need more bands for the DOS than for a scf  
calculation.
You can run the projwfc analysis after the scf step, though

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy