[Pw_forum] PP for Rhenium

[Giuseppe Mattioli]

Dear vickysingh
It means that you are forcing the code to use a PP generated by using some xc 
functional as a PP generated by using a different xc functional. You do it at 
your own risk because it is, in principle, wrong, and can lead to 
unpredictable (and not acknowledged by the community) results. If you know 
what are you doing, you can force a given xc functional by means of the 
input_dft keyword. Look into your myespresso/Doc/INPUT_PW.txt file to gain 
further insight...
Hope this helps
Giuseppe

On Monday 14 June 2010 12:19:05 vicky singh wrote:
> Hi
> Thank you very much. but sorry i could not understand
>      "Use - at your own risk - input variable input_dft to force the usage
> of the DFT you like. "
> can you please help.
>
> regards
>
> vickysingh
> Research student
> Bangalore
>
> On Mon, Jun 14, 2010 at 12:23 PM, Paolo Giannozzi 
<giannozz at democritos.it>wrote:
> > On Jun 14, 2010, at 8:24 , vicky singh wrote:
> > >      from readpp : error #         3
> > >      inconsistent DFT read
> >
> >  From the user guie:
> > "10.1.0.6 .x stops with inconsistent DFT error
> >  As a rule, the flavor of DFT used in the calculation should be the
> > same as the one used
> >  in the generation of pseudopotentials, which should all be
> > generated using the same flavor
> >  of DFT. This is actually enforced: the type of DFT is read from
> > pseudopotential files and it
> >  is checked that the same DFT is read from all PPs. If this does not
> > hold, the code stops
> >  with the above error message. Use - at your own risk - input
> > variable input_dft to force
> >  the usage of the DFT you like."
> >
> > > Research student
> >
> > ...and searching the documentation in case of errors is not part of
> > research, is that true?
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum



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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
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