[Wien] GGA-PBE and YS-PBE0

[Luis Ogando]

Dear Prof. Tran,

   Thank you very much for your help !
   All the best,
           Luis


2016-07-14 8:46 GMT-03:00 <tran at theochem.tuwien.ac.at>:

> Hi,
>
> In general, mixing Hartree-Fock with a semilocal functional has
> an effect on the volume. See Table III in
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118
>
> Should you neglect this effect or not, depends on its importance
> for the conclusions of your paper.
>
> F. Tran
>
> On Thursday 2016-07-14 13:27, Luis Ogando wrote:
>
> Date: Thu, 14 Jul 2016 13:27:38
>> From: Luis Ogando <lcodacal at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <
>> wien at zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] GGA-PBE and YS-PBE0
>>
>>
>> Dear Wien2k community,
>>
>>    I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid
>> functional in a structure optimized with GGA-PBE. In other words, I
>> would like to know if the expected effect of the hybrid functional on the
>> Energy x Volume curve given by the correspondent semilocal functional
>> is a rigid shift in energy (roughly speaking).
>>    Thank you for your attention.
>>    All the best,
>>                 Luis
>>
>>
>>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160714/c81aefc1/attachment.html>