In the archive I have seen a discussion suggesting use of occupations=fixed to find out the ground state energy of isolated oxygen atom accurately. Can I use the same (occupations=fixed) for metal also. Because in the pw document it is told to use only for insulators.
-- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091007/02a58abd/attachment.htm
