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 > Universit? di Torino > via P. Giuria 5 > 10125 Torino ITALY > > phone ++39 +11 6707563 > fax ++39 +11 670 7855 > *********************************** > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum