[Pw_forum] about PDOS

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Aug 21 12:15:34 CEST 2008

Dear Bipul,

> Is 1d~4d,  2s~5s,  and 3p~5p  according to the programme????

Yes, it is.


Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Thu, 8/21/08, Bipul Rakshit <bipulrr at gmail.com> wrote:

> From: Bipul Rakshit <bipulrr at gmail.com>
> Subject: [Pw_forum] about PDOS
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Thursday, August 21, 2008, 10:31 AM
> Hello pwscf users,
> I am doing electronic calculation on ScSb. I am using
> *Sb.pw91-n-van.UPF*<http://www.pwscf.org/pseudo/1.3/UPF/Sb.pw91-n-van.UPF>
> pp for Sb, which contains 4d, 5s and 5p orbitals. But when
> i draw the PDOS
> with projwfc.x command, then it gives 1d, 2s and 3p
> orbitals file not 4d, 5s
> and 5p. I unable to understand why it is doing so?
> Is 1d~4d
>      2s~5s
> and 3p~5p
> according to the programme????
> thanks
> -- 
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
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