On Fri, 2013-06-14 at 09:13 +0000, saqib javed wrote: > i started with tetragonal structure (ibrav=6) so i would have imagined > that a=b would have been enforced by the code in case symmetry is > conserved during optimization ...
symmetry IS conserved during optimization, apart from unfortunate cases, but only the symmetry of the starting configuration, as found by the code. Look at which symmetries are found by the code in the starting configuration. > you are saying that these results don't represent physical > pressure-induced tetragonal to orthorhombic transition but just a > numerical artificat ? I don't know. Likely: it is a 0.3% difference. Do you trust it? I wouldn't. At least, not without some additional evidence. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
