[Pw_forum] Pseudo-potential testing

Tram Bui trambui at u.boisestate.edu
Thu May 26 01:00:45 CEST 2011

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
     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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110525/6a5d52b6/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pseudo-gen.pdf
Type: application/pdf
Size: 140765 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110525/6a5d52b6/attachment.pdf>

More information about the users mailing list