[Pw_forum] PP for Rhenium

[Stefano Baroni]

you use an xc functional different from the one that used to generate the pseudopotential, hence "us at your own risk". this issue has been dscussed many time on this forum in the past, I believe ... SB

On Jun 14, 2010, at 12:19 PM, 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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---
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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