[Pw_forum] (no subject)

[Eyvaz Isaev]

Dear Anna,

If you do not like restart with the  SCF calculations, the best way is its skipping. So, just comment (with #) or delete all scf-lines and relaunch your script.

restart_mode='restart' is for interrupted jobs or if self-consitence solution was not found for a given number of iterations (electron_maxstep=100 by default).

Bests,
Eyvaz.

-------------------------------------------------------------------
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 Wed, 8/27/08, Anna Maria Ferrari <anna.ferrari at unito.it> wrote:

> From: Anna Maria Ferrari <anna.ferrari at unito.it>
> Subject: [Pw_forum] (no subject)
> To: pw_forum at pwscf.org
> Date: Wednesday, August 27, 2008, 7:06 PM
> dear all
> 
> I started a relax calculation that crashed
> now I hopefully found the error 
> 
> my question is
> how can i restart the calculation without repeating the
> scf?
> 
> (sorry for the naive question but i am new with pw)
> with many thanks
> 
> anna
> 
> ***********************************
> Anna Maria Ferrari
> Dipartimento Chimica IFM
> Università di Torino
> via P. Giuria 5 
> 10125 Torino ITALY
> 
> phone  ++39 +11 6707563
> fax       ++39 +11 670 7855
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