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

Paolo Giannozzi giannozz at democritos.it
Fri Nov 21 16:27:23 CET 2008

JR Schmidt wrote:

>      from electrons : error #         1
>      charge is wrong

did you look for signs of strange things happening in the
diagonalization (e.g. a large number of states not converged)
immediately before th ecrash?

Paolo Giannozzi, Democritos and University of Udine, Italy

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