On Mon, 2015-01-12 at 17:52 -0500, Sridhar Sadasivam wrote: > I also used q2r.x (with zasr = 'crystal') to obtain the force > constants and then used matdyn.x (with asr = 'crystal') to > obtain the frequencies at the gamma point. However with > matdyn.x, I obtain the following frequencies at the gamma > point: (-29.4088,-22.2535,-22.2535,152.2412,175.8141,175.8141, > 256.3373, 256.3373, 341.0892, 355.4227, 376.0495 , 376.0495, > 418.6344, 418.6344, 435.3710, 453.6862, 659.7607, 659.7607, > 746.4843, 754.8867, 754.8867, 1034.1751, 1034.1751, 1039.7590, > 1051.1207, 1139.8191, 1139.8191)
try zasr='simple', asr='simple' Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum