[Pw_forum] How to get optimized celldm parameters?
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" > To: "PWSCF Forum" > 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 >
[Pw_forum] How to get optimized celldm parameters?
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] How to get optimized celldm parameters?
p.s. haven't seen this reply - Original Message - From: "Stefano de Gironcoli" <degir...@sissa.it> To: "PWSCF Forum" 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
[Pw_forum] How to get optimized celldm parameters?
Dear Yura, I always use ibrav = 0 in combination with the CELL_PARAMETERS card. When you doing a variable-cell optimization, the CELL_PARAMETERS is always printed as well as atomic coordinates at each optimization iteration. So you can copy these data to you new input file with ibrav = 0 (although the first round of optimization could be done with your current input file with ibrav=14) Good luck, Alexey - Original Message - From: "Yura Vishnevskiy" <yvvishnev...@yandex.ru> To: "pw forum" Sent: Saturday, October 13, 2012 8:29:40 AM Subject: [Pw_forum] How to get optimized celldm parameters? 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 -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov at z.rochester.edu
