[Pw_forum] About HSE calculations

[Layla Martin-Samos]

Dear Marcos, as a complement of information. First of all what is
currently used within the HSE framework is HSE06. Please take a look
at Scurseria papers. For the pseudo to use, we have done some
"benchmark" calculations and it seems that it is not particularly
relevant for energy differences, when the semi-core is not important.
That means that if you make an hybrid calculation and for the
respective LAD or GGA you would have use non-linear core corrections,
in the case of the hybrid calclation, you should use a pseudo with the
semmicore.

cheers

Layla

2013/2/8 Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com>:
> Ciao Paolo,
>
> Thanks for the prompt answer and once again, sorry for asking something that
> is frequently done. Even if the answer is not satisfactory (from your point
> of view), it is already a guideline. Would you know (perhaps from other
> people's calculations) if the results are too different if you use the
> pseudo generated with the hybrid functional + hybrid functional for the
> calculation for the system of interest, or the pseudo with the closest
> functional + hybrid functional in the calculation for the system of
> interest? This is a detail that I feel is frequently overlooked and not
> specified in most of the hybrid functional calculations published I've
> viewed so far.
>
> Best regards,
>
> Marcos
>
>
> On Fri, Feb 8, 2013 at 12:55 PM, Paolo Giannozzi <giannozz at democritos.it>
> wrote:
>>
>> On Fri, 2013-02-08 at 12:31 -0200, Marcos Veríssimo Alves wrote:
>>
>> > Sorry if I am asking a question where the answer is already available
>>
>> since this is asked quite often, I just added an item to the FAQ:
>>   http://www.quantum-espresso.org/?page_id=356#2.6
>> Unfortunately the answer is not very satisfactory
>>
>> P.
>>
>> --
>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>>
>>
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