[Pw_forum] Generating pseudo potential

Vo, Trinh (388C) Trinh.Vo at jpl.nasa.gov
Tue Aug 31 20:38:13 CEST 2010

Dear Lorenzo,

Thanks a lot.  Attached is my input file.  The log derivative plot is still
terrible.  :-), so I still need to try different rcut values (and also the
rlderiv).  Following Stefano's advise, I think I should add semicore states.


On 8/31/10 12:25 AM, "Lorenzo Paulatto" <Lorenzo.Paulatto at impmc.upmc.fr>

> On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C)  
<Trinh.Vo at jpl.nasa.gov>
> wrote:
> The calculation is still finished, but I am not sure this warning
> means  
> something would not be correct in the calculation results.

Dear Vo
> trinh, do not worry about those warning (as long as the  
> eventually converges).

> For example, it predicts the Ecut for  wfc  4f  of
> 793Ry.  I can  
> increase rcut for this wfc 4f to make this suggested Ecut
> value  
> decrease, but it will become very soft.

Well, being soft is a good
> quality for a pseudopotential! Anyway,  
suggested values of cutoff are
> actually suggested: only testing in a  
plane-wave calculation can give a real
> estimate.
As you are not specifying you're choice of rcut I cannot tell if
> they are  
reasonable or not.

> Thank you very much,

you're welcome

Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1
> 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take
> note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39
> 040 3787 511
> http://people.sissa.it/~paulatto/
> ___
Pw_forum mailing
> list
Pw_forum at pwscf.org

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Yb.sr-pbe-rrkj.in
Type: application/octet-stream
Size: 653 bytes
Desc: Yb.sr-pbe-rrkj.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100831/452fb997/attachment.obj>

More information about the users mailing list