[Pw_forum] matdyn.in.freq calculation

adurajski at wip.pcz.pl adurajski at wip.pcz.pl
Tue Jun 28 09:26:32 CEST 2016


Dear All,
I would like to calculate gamma on selected lines using "matdyn.x". I have
one question. How determine the point list in matdyn.in.freq file?:

  &input
    asr='simple',  amass(1)=26.98,
    flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false.
 /
  19
  0.000 0.0 0.0     0.0
  0.125 0.0 0.0     0.0
  0.250 0.0 0.0     0.0
  0.375 0.0 0.0     0.0
  0.500 0.0 0.0     0.0
  0.750 0.0 0.0     0.0
  1.000 0.0 0.0     0.0
  0.825 0.125 0.125 0.0
  0.750 0.250 0.250 0.0
  0.625 0.375 0.375 0.0
  0.500 0.500 0.500 0.0
  0.325 0.325 0.325 0.0
  0.250 0.250 0.250 0.0
  0.125 0.125 0.125 0.0
  0.000 0.000 0.000 0.0
  0.125 0.125 0.000 0.0
  0.250 0.250 0.000 0.0
  0.325 0.325 0.000 0.0
  0.500 0.500 0.000 0.0


Thank you in advance for any suggestions.
Artur
-- 
Institute of Physics
Czestochowa University of Technology





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