[Pw_forum] (no subject)

Paolo Giannozzi giannozz at democritos.it
Fri Aug 29 16:39:52 CEST 2008

anna.ferrari at unito.it wrote:

> so this combination is accetable?
>   O  15.9994   O.pw91-van_ak.UPF
>   CU 63.54     Cu.pw91-n-van_ak.UPF
>   TI 47.90     Ti.pw91-nsp-van.UPF
> ????

pseudopotentials of different kinds - but not of different
functionals - can be mixed, so in this respect any "combination"
is acceptable. Whether it will fit your needs, it depends (in
particular, it depends upon what your needs are!). In principle
this choice should be fine,  within the accuracy of the chosen
exchange-correlation functional, but in practise you should
always perform a few checks on simple systems for which
independent data is available

Paolo Giannozzi, Democritos and University of Udine, Italy

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