[Pw_forum] projwfc analysis
kondor.jess at gmail.com
Wed May 23 19:31:06 CEST 2007
Thank you for explanation.
Usually for DOS I use tetrahedra method (which cannot be used for projwfc).
What I need to know - only magnetic moments. So, I wonder if their values
obtaining from scf calculations (few k-points) will be the same after
non-scf calculation (more k-points).
On 5/23/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> 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
> You can run the projwfc analysis after the scf step, though
> Paolo Giannozzi, Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
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