[Pw_forum] relaxation

[Eyvaz Isaev]

Dear Meghdad,

I have a very simple question: are you sure these pseudopotentials taken from CASINO library are suitable for QE? 

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Sun, 2/8/09, meghdad saeedian <meghdad_saeedian at yahoo.com> wrote:

> From: meghdad saeedian <meghdad_saeedian at yahoo.com>
> Subject: [Pw_forum] relaxation
> To: "PWscf" <pw_forum at pwscf.org>
> Date: Sunday, February 8, 2009, 5:46 PM
> Dear all, 
> 
> I am trying to relax Ni atom by using the converted
> pseudopotential of CASINO format
> (http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html).
> 
> But the pressure obtained from it is
> too far of the desired value. That's according to it:
> 
>         total   stress 
> (Ry/bohr**3)                  
> (kbar)     P=********
>   -0.59082488   0.00000000   0.00000000    
> -86913.33      0.00      0.00
>    0.00000000  -0.59082488  
> 0.00000000          0.00 -86913.33      0.00
>    0.00000000  
>  0.00000000  -0.59082488          0.00      0.00
> -86913.33
> 
> Would you please help me and tell me where the problem is?
> I have also attached the converted pseudopotential file as
> well as  the input and output files. 
> Thanks in advance.
> 
> Yours,
> Saeedian
> 
> 
> 
> 
> 
>       _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum