[Pw_forum] PWscf vs. CP

[Peter Winey]

 Thanks, Paolo!
Indeed I forgot to specify nr1b, nr2b, nr3b.
When I set them to 20, the CP result agrees reasonably well with the
PW result. Now I just need to do more test and find the proper setting
for "nr*b".

Best,
Peter


> 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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