[Pw_forum] PP for Rhenium

[Stefano Baroni]

three possibilities:
1) use the XC functional used to generate the PP you have
2) generate a PP with the XC functional you want
3) ask somebody else to do (2) for you
SB

On Jun 14, 2010, at 2:18 PM, vicky singh wrote:

> Now what is the right method. how to get the required PP of Rhenium i mean xc functional with pbe approximation. i need the result which has to have the reliability. is there any way out.
> 
> regards
> vicky singh
> 
> On Mon, Jun 14, 2010 at 4:28 PM, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> wrote:
> 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                            
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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