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/