[Pw_forum] nbnd and semicore in PP

Paolo Giannozzi giannozz at democritos.it
Mon Sep 8 16:29:43 CEST 2008


Lorenzo Paulatto wrote:
> ski2 at mail.uh.edu ha scritto:
>> Dear All,
>>
>> I am wondering if I use PP containing semicore states in valence 
>> state, do I need to count the bands of the semicore states and add 
>> into "nbnd"?
> Yes, you have to.

unless you are happy with the default value calculated by the code

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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