p.s. haven't seen this reply ----- Original Message ----- From: "Stefano de Gironcoli" <degir...@sissa.it> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Saturday, October 13, 2012 2:03:22 AM Subject: Re: [Pw_forum] How to get optimized celldm parameters?
use ibrav=0 and specify the v1,v2,v3 in the CELL_PARAMETER card stefano On 10/13/2012 05:29 PM, Yura Vishnevskiy wrote: > Hi all, > I have a general question. Let's suppose I've done cell optimization and > would like to restart calculation using optimized celldm parameters. > What is the simplest way to extract them from pw.x log file? In case of > a triclinic (ibrav=14) cell it does not look simple to convert printed > in output components of v1, v2 and v3 to celldm parameters. > > Sincerely, > Yura V. Vishnevskiy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov at z.rochester.edu