[Pw_forum] smearing methods and relaxation

Jess Kondor jess.kondor at gmail.com
Thu Nov 30 16:21:52 CET 2006

 Hello, everyone,

 I have a question about smearing methods and relaxation, in particularly
tetrahedron method and structural optimization  in case of metals.  VASP
manual recommends do not use tetrahedron method in relaxation of metals
because this method is not variational with respect to the partial
occupancies, which means, that the calculated forces are wrong by 5 to 10 %
in metals.  Is it applicable in pwscf case? I am studying magnetic system
(which is metal without U correction, and should be insulator with LSDA+U)
and I am not sure it is good idea to use 'tetrahedra' in this case. What do
you suggest?


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