[Pw_forum] blyp

[dario rocca]

Dear Ashkan,
For pseudopotential generation take a look at these notes by Paolo Giannozzi
http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf
I you don't have very good reasons to use BLYP you could try PBE instead
Best,
Dario Rocca

On Thu, Nov 24, 2016 at 5:27 PM, ashkan shekaari <shekaari at gmail.com> wrote:

> Dear Dario,
>
> Thank you so much for your quick response. But how could I generate a blyp
> pseudo potential for Mo? There does not exist such a file in QE download
> page.
>
> On Nov 24, 2016 7:16 PM, "dario rocca" <roccad at gmail.com> wrote:
>
>> Dear Ashkan
>> not necessary but strongly recommended
>> Best,
>> Dario Rocca
>>
>> On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari <shekaari at gmail.com>
>> wrote:
>>
>>> Dear experts,
>>>
>>> is it necessary to use blyp pseudopotentials when input_dft is set to
>>> blyp?
>>> *--*
>>> *Regards,*
>>> *Ashkan Shekaari*
>>> *Plasma Physics Research Center*
>>> *Science and Research Branch*
>>> *I A U, 14778-93855 Tehran, Iran.*
>>>
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>>>
>>
>>
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