[Pw_forum] generating PDOS is missing for some atoms
Thomas.Brumme at impmc.upmc.fr
Mon Jul 28 11:00:29 CEST 2014
we cannot help if you don't provide any information other than "It's not
On 07/26/2014 07:41 AM, Tonatiuh Rangel Gordillo wrote:
> I am trying to generate the PDOS on all atoms of my system.
> I am using projwfc.x to do so.
> I have three kinds of atoms, but there are only PDOS files for the
> first atom kind (which is Oxygen).
> Also, in the output, I can read that only states on Oxygen atoms were
> Atomic states used for projection
> (read from pseudopotential files):
> state # 1: atom 1 (O ), wfc 1 (l=0)... etc..
> At the very end, Lodwin charges equal to zero are reported for
> non-Oxygen atoms.
> How can I get the PDOS on other atoms?
> Is there a way to choose the atoms to calculate the PDOS?
> Pw_forum mailing list
> Pw_forum at pwscf.org
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
Tel: +33 (0) 1 442 77204
email: Thomas.Brumme at impmc.upmc.fr
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