On Sat, 2013-05-11 at 11:34 +0430, mohaddeseh abbasnejad wrote: > I provided my structure with the space group P-62m , recognizing 12 > symmetry. However, the symmetry changed to 4 during the variable cell > relaxation.
this should not happen: the structural optimization conserves the symmetry, unless there is some numerical noise, or unless there is some symmetry-breaking constraint (e.g. fix the position of some atoms) > One more question: I tried to use the "press_conv_thr" keyword during > the variable cell relaxation to keep the pressure on my structure in > 160 GPa. However, it did not apply. what do you mean by "it did not apply"? the target pressure is not set by that variable. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
