[Pw_forum] Problems with generation of projected DOS by projwfc.x

[Natalia Pavlenko]

Dear Paolo, dear Lfhuang,

yes, in all my parallel calculations (pw.x, dos.x and projwfc.x) I used exactly the same number of CPUs (8 PCUs), but nevertheless, although I have successfully generated the total DOS with dos.x without any problems, I still in great troubles with the generation of the partial DOS using projwfc.x. I would be very grateful for your help.

With best regards,

Natalia Pavlenko 

-----------------------------------
Dr. Natalia Pavlenko
Institute for Condensed Matter Physics,
Lviv, Ukraine

Tel.: +38-0322-707401
Fax: +38-0322-761158



--- On Mon, 1/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote:

> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Problems with generation of projected DOS by projwfc.x
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Monday, January 10, 2011, 4:43 AM
> 
> On Jan 10, 2011, at 13:31 , lfhuang wrote:
> 
> > When you executed projwfc.x, did you use the same
> paralleling cpus?
> > Because projwfc.x should be executed using the same
> cpus as pw.x.
> 
> exactly (unless the pw.x option "wf_collect" is specified
> to collect
> wavefunctions into a single file per k-point, independent
> on the
> number of processors)
> 
> P.
> ---
> Paolo Giannozzi, Dept of
> Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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