[Pw_forum] "charge is wrong" error

Paolo Giannozzi giannozz at democritos.it
Tue Mar 3 10:15:26 CET 2009

O. Baris Malcioglu wrote:

> Did you try increasing ecutrho? (you can start with smt. like 400 Ry.
> in your case).
> In my experience this kind of errors might also result from US PPs
> having "slightly exotic" projectors. Sometimes the above trick helps.

it doesn't; there is something else here. It works on my PC but
invariably crashes on 8 processors (also for the CVS version).
Anyway: one should use mixing_mode='local-TF', a smaller mixing_beta
(0.3 or so: the system has slab geometry), diagonalization='david'
(faster than 'cg')

Paolo Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list