Dear Stefano and Alexey, thank you! The method you've suggested works perfectly. Yu.
On 10/13/2012 04:48 PM, Alexey Akimov wrote: > p.s. haven't seen this reply > > ----- Original Message ----- > From: "Stefano de Gironcoli"<degironc at 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 >