[Pw_forum] scf calculation

[O. Baris Malcioglu]

Dear Mohaddeseh,

Although I can not help you with the exact reason why you are getting
this error, on a technical point of view,
the error message means that the beta functions (used in calculating
the norm) can not be read from the file you have created.

My first guess would be  that your assumption of "and converted it to
one appropriate for PWscf" might be wrong.

If you have prepared i.e. an USPP, a first starting point might be to
check in the PP file that the number of projectors and <PP_BETA>
sections are consistent, meshes are consistent, etc.

Best,
 O. Baris Malcioglu
SISSA CM sector.

On Sat, Feb 7, 2009 at 3:13 PM, mohaddeseh abbasnejad
<m.abbasnejad at gmail.com> 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
> Website:  http://physics.ut.ac.ir
>
> --------------------------------------------------------------------------------
>
>
>
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