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pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging.
Sabry G. Moustafa
Apoorva Purohit
Andrew J. Schultz
David A. Kofke
Published in:
Comput. Phys. Commun. (2021)
Keyphrases
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desirable properties
structural properties
data structure
high speed
genetic algorithm
parallel processing