Dear Abolore Musari , I'm not sure I understood your question... it would help if you would write in English. stefano
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 > > On 4/24/11, Stefano de Gironcoli <degironc at sissa.it> wrote: >> the simplest way to optimize the cell of your system would be to use >> vc-relax choosing bfgs or damp dynamics. as a default I would begin >> with bfgs >> >> stefano >> >> Quoting Abolore Musari <abmus007 at gmail.com>: >> >>> Dear QE User, l want to ask if for instance am workn on orthorhombic >>> sys r we going to perform lattice constant optimization for b and c >>> also afer performing for a. THANKS MUSARI, A. A DEPT OF PHY UNAAB >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> ---------------------------------------------------------------- >> 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 >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
