[Phonopy-users] use phonopy-qha
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From: Dr. R. C. <ra...@ig...> - 2012-04-23 12:22:45
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Dear phonopy users,
I am trying use to VASP-DFPT phonopy interface.
The syntax:
phonopy-qha e-v.dat thermal_properties-{1..10}.yaml
It is stated in the manual that the list of "thermal_properties.yaml"
files corresponds to the respective volumes of e-v.dat file.
The phonon spectrum corresponding to non-equilibrium volumes show
imaginary bands (which was not there for equilibrium volume).
Whether the calculation is an error? If so, how to get around this
error?
Thanks,
Ravi
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Dr. Ravi Chinnappan <ra...@ig...>
Indira Gandhi Centre for Atomic Research
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