[Pw_forum] difference in output from dynmat.x and matdyn.x

[Paolo Giannozzi]

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