[Pw_forum] PP for Rhenium

[Giuseppe Mattioli]

You can find (and download) two PBE Rh PPs in
http://www.pwscf.org/pseudo/1.3/html/Rh.html
As for the reliability, you should test the pseudopotentials on some well 
understood system in order to reproduce its known properties...
G.

On Monday 14 June 2010 14:18:34 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
> > > >
> > > >
> > > >
> > > > _______________________________________________
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> > > > Pw_forum at pwscf.org
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> >
> > --
> > ********************************************************
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> > imprescriptibles de l'homme. Ces droits sont la libertè,
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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)
> >    Tel + 39 06 90672836 - Fax +39 06 90672316
> >    E-mail: <giuseppe.mattioli at ism.cnr.it>
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-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>