Dear Sir, I am really glad for the assistance u have rendered so far in fact i has been really helpful, Thanks a lot I am having another problem as regard (k-point) I am working on monoclinic system, and am using xcrysden to get my k-point and my question is how do I know the special points (k-points) to select from the Brillion zone in the xcrysden k path selection?
Thanks in anticipation of your favourable assistance Musari Abolore Dept Of Physics University of Agriculture, Abeokuta Nigeria 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/20110425/13259bb1/attachment.htm