[Pw_forum] PP for Rhenium

[vicky singh]

Thanks a lot.
vickysingh

On Mon, Jun 14, 2010 at 4:22 PM, Stefano Baroni <baroni at sissa.it> wrote:

> 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
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pensée - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100614/059ace46/attachment.html>