[gpumd] problems with phonon - Vashista

  • From: Florencia Carusela <flor.caru@xxxxxxxxx>
  • To: gpumd@xxxxxxxxxxxxx
  • Date: Wed, 16 Oct 2019 18:20:24 -0300

 Hi  Zheyong

I have problems to calculate the phonon bands of the 3C SiC. I am using
Vashishta potential. I checked your parameters and are ok according to
Vashishta's paper.

There are problems with the optical band, I cannot reproduce it (look
e.g. APPLIED
PHYSICS LETTERSVOLUME 80, NUMBER 2310 JUNE 2002).
I tried different orientations and cutt off distances but still not
working. I don't know if I am doing something wrong or something I should
tune in the code. Did you ever try to calculate it?

By the way, the phonon bands for Si with Tersoff are ok! I also tried
Tersoff with 3C SiC but it is also worse.
I attach the input files

Florencia

Attachment: phonon.in
Description: Binary data

Attachment: run.in
Description: Binary data

Attachment: find_k.m
Description: Binary data

Attachment: create_xyz.m
Description: Binary data

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