[Pw_forum] blyp

[Paolo Giannozzi]

My notes are old and restricted to norm-conserving PP's. They were written
when it was hard to find pseudopotentials. Now there are 1001 available
tables of pseudopotentials of any kind. There are links to many of them in
the www.quantum-espresso.org web site

Paolo

On Fri, Nov 25, 2016 at 12:36 PM, dario rocca <roccad at gmail.com> wrote:

> 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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-- 
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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