[Pw_forum] Pseudo-potential testing

Tram Bui trambui at u.boisestate.edu
Thu May 26 01:21:58 CEST 2011

Dear Dr. Paolo Giannozzi,
    I'm so sorry I got your name wrong on the last email. Please forgive my

Tram Bui

On Wed, May 25, 2011 at 5:00 PM, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear Paul,
>        In the file that I have attached here (Paul's note on PP
> generation), under section 3.10: checking for transferability, you have
> mentioned about the:"The error on total energy differences
> between PP and AE results gives a feeling on how good the PP is." Do you
> mean the difference in AE and PP eigenvalues? because I saw the Etot and
> Etotps are huge difference but their eigenvalue (e, Ry) are closed.
> Dear QE users,
>      I'm trying to test the Cs' US PP with reference configuration of :[Xe]
> 6s1 5d0 6p0. To test the PP, I'm using these five configuration (just by
> guessing):
>      configts(1)= '6s1 6p0 5d0'
>      configts(2)= '6s0.5 6p0.5 5d0'
>      configts(3)= '6s0.5 6p0 5d0.5'
>      configts(4)= '6s0 6p1 5d0'
>      configts(5)= '6s0 6p0 5d1'
> My questions are:
>  - how to choose the configurations for PP testing based on the reference
> one? is there a strategy or some sort?
>  - how many configurations are enough for the test?
> Thank you very much,
> Tram Bui
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110525/02a8e426/attachment.html>

More information about the users mailing list