[Pw_forum] How to restart ph.x calculation?

[Eyvaz Isaev]

Dear Alexandr,

Use start_q and last_q  keywords in ph.in file.  start_q is the point for which 
calculations were interrupted. last_q - a point to be calculated. 


There are also start_irr and last_irr  (irr - irreducible representation) 
keywords to continue calculations  for the interrupted  q-points. But I never 
used these keywords and not sure they 

will work if temporary files are lost.

Please see /Doc/INPUT_PH.txt file.

Bests,
Eyvaz.

 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Alexander G. Kvashnin <agkvashnin at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Sun, April 10, 2011 5:32:57 PM
Subject: [Pw_forum] How to restart ph.x calculation?


Dear QE users,


I have a little question about calculation of dynamical matrices using ph.x 
code.
Calculations of dynamical matrices take much machine time, and not always I have 
enough machine time to complete calculations, and my calculation interrupted.
How can I restart my job with the interrupted step?


Thank you!

-- 

Sincerely yours
Alexander G. Kvashnin
--------------------------------------------------------------------------------------------------------------------------------

Student
Moscow Institute of Physics and Technology          http://mipt.ru/
141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia


Junior research scientist

Technological Institute for Superhard 
and Novel Carbon Materials                                   
http://www.ntcstm.troitsk.ru/
142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
================================================================



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110410/c5dcffb6/attachment.htm