[Thermo_pw-forum] Grüneisen parameter along different crystallographic direction

Niharendu Barman nihar.barman at gmail.com
Sun Aug 9 10:49:31 CEST 2020


Sir,

I have seen that Thermo_pw can calculate the mode Grüneisen parameter and
average Grüneisen parameter as a function of temperature. But is it
possible to calculate the average Grüneisen parameter as a function of
temperature along different crystallographic axes? If possible what change
should i do in my input thermo_control. Secondly can I choose ngeo number
to just 3 to calculate Grüneisen parameter?

Best regards

Niharendu Barman
Assistant Professor'
Department of Physics
Dinhata College
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