[Pw_forum] Problems with integrated charge for a large supercell relaxation

Paolo Giannozzi giannozz at democritos.it
Fri Nov 21 17:29:33 CET 2008


Your system is treated as an insulator. If for some reason it
becomes metallic or semimetallic,  you may run into trouble.
Add a few more bands and a small broadening, just in case.
Note that
K_POINTS Gamma
(uses "Gamma tricks") will be faster and take less memory

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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