Dear All Thermo_PW Users,
I am not sure if this is the correct forum to ask this question as it is
not exactly a QE question. However, I hope many users use this thermo_pw
driver to compute various properties. need to calculate the elastic
constants of a few 1D organic polymers. I am using Quantum Espresso 7.1 and
compiled the thermo_pw with it. But I am not able to perform calculations
with ibrav =0 as it prints an error message below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine initialize_elastic_cons (1):
Laue class not available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Could anyone please suggest me a way to compute elastic constants using
thermo_pw
The thermo_pw input is given below
---------------------
&INPUT_THERMO
what='scf_elastic_constants',
elastic_algorithm = 'energy_std',
continue_zero_ibrav = .TRUE.
/
---------------
Thank you and will appreciate any suggestions.
--
Rameswar Bhattacharjee
Postdoctoral Scholar
Department of Chemistry
Georgetown University
Washington, DC 20057
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