[Pw_forum] Pseudopotential dependent projection when using DFT+U

[Ari Paavo Seitsonen]

Dear Zhongnan,

  I'm sorry, I confused two answers on two different email forum - on two
different codes.

  Answering _your_ question, yes, the basis set is determined by the pseudo
potential, with the atomic (pseudo) wave functions given in the same file
as the pseudo potential itself.

    Sorry again for the confusion, :(

       apsi


2014-05-23 22:59 GMT+02:00 Zhongnan Xu <zhongnanxu at cmu.edu>:

> I have a question on how the contribution of the Hubbard U depends on the
> pseudopotential.  My understanding is that the penalty applied to the total
> energy with DFT+U is dependent on a projection of a basis set. My question
> is whether this basis set is determined by the pseudopotential.
>
> - Zhongnan
>
> --
> Zhongnan Xu, PhD Candidate
> Department of Chemical Engineering
> Carnegie Mellon University
> zhongnanxu at cmu.edu
>
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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