Sir< Thank you very much for the assistance but where am so confused here is that the cell parameters (a 3x3x3 matrix)? are they the new cell parameters 'a b and c' that am looking for? and if yes which one would be my a b and c among them Thanks in anticipation of your favourable reply
Abolore On Mon, Apr 25, 2011 at 3:58 AM, Emine Kucukbenli <kucukben at sissa.it> wrote: > Dear Abolore, > Sorry I couldnt understand your first question.Please rephrase it. > For the second one: > During the vc-relax run, at each step towards convergence, new cell > parameters are written on the output. Look for CELL_PARAMETERS (a 3x3 > matrix) values.The final one should be the relaxed one. (Please verify > this before progressing further, check stress, pressure ) > > You may want to examine the VCSexample directory and examples therein, > before dong anything , actually. (It is different than example03, > which you have been dong similar calculations till now, in which only > the atomic positions are relaxed) > best, > emine kucukbenli, phd student, sissa, it > > Quoting Abolore Musari <abmus007 at gmail.com>: > > > Dear sir, am glad for the info thanks, but first if my celldm(4) = > > -0.7724 Sir is d -ve sign allowed note that i got this from cos(ab) > > where a and b r in bohr, secondly hw do l locate my answer? afta d vc > > relax cos ve done it using example03 of the expresso. THANKS > > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110619/e8361fa5/attachment.htm
