[Pw_forum] BLYP

[Paolo Giannozzi]

Sorry, I meant: input_dft='b3lyp', not input_dft=b3lyp

On Mon, Nov 28, 2016 at 5:01 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> input_dft='blyp', not input_dft=blyp. The best choice would be to use
> pseudopotentials caomputed for B3LYP, but since there aren't any (not that
> I know), BLYP pseudopotentials is the second best choice.
>
> Paolo
>
> On Mon, Nov 28, 2016 at 3:21 PM, ashkan shekaari <shekaari at gmail.com>
> wrote:
>
>> Dear experts,
>>
>> Is it sensible to use input_dft=b3lyp with blyp pseudopotentials?
>> *--*
>> *Regards,*
>> *Ashkan Shekaari*
>> *Plasma Physics Research Center*
>> *Science and Research Branch*
>> *I A U, 14778-93855 Tehran, Iran.*
>>
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>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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