[Pw_forum] Will "asr=simple", will work for Gamma point only.

Peram sreenivasa reddy peramsreenivas at gmail.com
Thu Oct 3 14:40:56 CEST 2013


Dear pw_forum,

I have a question.

Will "asr=simple", will work for Gamma point only. i.e at 0 0 0 dynamical
matrices.


If i use the asr.in file to execute case.dyn2 or case.dyn3 nothing was
writing in asr.out file.

If i use it for case.dyn1 which was related to (0 0 0) dynamical matrix,
than only asr.out file consisting with modes and there frequencies.

My system have 4 atoms which will get 12 modes.

If it is like this I am getting mode frequencies like this below.

mode  cm-1  THz
  1      0.00      0.00
  2      0.00      0.00
  3      0.00      0.00
  4    161.75    4.8492
  5    161.75    4.8492
  6    161.75    4.8492
  7    209.56    6.2826
  8    209.56    6.2826
  9    209.56    6.2826
  10    342.04   10.2542
  11    342.04   10.2542
  12    342.04   10.2542

In this each three modes are having same frequencies.


How can i get mode frequencies for another dynamical matrices.
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