[Pw_forum] About LDA and GGA

Bipul Rakshit bipulrr at gmail.com
Mon Jul 13 17:27:04 CEST 2009


Dear PWSCF users,
Generally LDA underestimate the lattice constant and GGA overestimate
it. But is it possible that for some materials, LDA also overestimate
the lattice constants, when compared with experimental value?

regards

-- 
Bipul Rakshit
Research Fellow,
Barkatullah University,
Bhopal 462026,
MP, India


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