[Pw_forum] scf calculation -> Problems with pseudopotential converted from CASINO

[Gabriele Sclauzero]

Dear Mohaddeseh,

    I think you should specify a more appropriate topic for your problem, so that you'll 
have more probability that someone which can solve the real issue will notice your mail.

Said that, all I can tell you while you wait for a more precise reply is that there was a 
problem while reading your pseudopotential (which is also what the error message tells 
you...). This means that the PP file you got from conversion has not been digested by 
pw.x. This may be due to many factors: the conversion failed, the file is corrupted...

You have to specify more details on your pseudo-conversion in order to be helped.

GS

mohaddeseh abbasnejad wrote:
> Dear all,
> 
> I want to do scf calculation for Ni. I used tabulated pseudopotential 
> from CASINO
> and converted it to one appropriate for PWscf..
> As I run it, it gives me such an error:
> 
>      Program PWSCF     v.4.1CVS starts ...
>      Today is  7Feb2009 at 17:37:51
> 
>      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
> 
>      Current dimensions of program pwscf are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from read_pseudo_nl : error #         1
>      Reading pseudo file (BETA)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
>  
> Would you please help me?
> 
> Thanks in advance.
> 
> Mohaddeseh
> 
> 
> -- 
> --------------------------------------------------------------------------------
> 
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, End of North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> E-Mail:     m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
> Website:  http://physics.ut.ac.ir
> 
> --------------------------------------------------------------------------------
> 
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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