[Pw_forum] PWscf vs. CP

[Paolo Giannozzi]

On Apr 19, 2007, at 4:49 , Peter Winey wrote:

> My experience with CP is limited. Maybe there is something wrong
> with my CP input file (as shown in my initial message)?

or maybe something missing. With CP and ultrasoft PP you have to
specify a "small box" (parameters nr1, nr2b, nr3b). I think there is
a defaults but it is rather lousy. What the code uses is printed in the
output (llokk for nr*b)

Due to the different treatment of the augmentation charges,
you will not get exactly the same numbers between PW and CP,
but things are properly done, the results will be the same

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy