[Wien] Charged cells using hybrid functionals

[Peter Blaha]

We are working on this and probably I can send a fix very soon.

The decomposition of E-tot into kinetic, coulomb and xc Energy (switch 
KXC) will still not be possible, but we can enable charged cells for 
hybrids or mBJ calculations.

Regards

On 01/24/2018 04:27 AM, Marcelo Barbosa wrote:
> Dear Gavin,
> 
> Thank you very much for your answer.
> 
> Since hybrid functional calculations for charged cells is still not 
> possible, do you think that a plausible approach to compare the EFG of 
> different charged states using hybrid functionals could be done by 
> calculating the variation in each EFG orbital component from PBE to 
> hybrid and then consider that a similar variation in each component 
> could be expected for the charged state, therefore enabling an 
> estimation of the EFG for the charged state?
> 
> Best regards,
> Marcelo
> 
>> On 12 Jan 2018, at 10:23, Gavin Abo <gsabo at crimson.ua.edu 
>> <mailto:gsabo at crimson.ua.edu>> wrote:
>>
>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with 
>> putting either KXC or screened exchange-correlation energy and no 
>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) 
>> in case.in0_grr.
>>
>> The message "Charged cell and SWITCH3 not possible", and "Charged 
>> cells AND E-tot decomposition not possible" message that you likely 
>> also have in case.output0_grr, seems to be the same as the post at the 
>> link you provided.  So yes, it seems that hybrid functional 
>> calculations for charged cells is still not possible.
>>
>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>> Dear Sirs,
>>>
>>> I’m trying to calculate a charged cell using hybrid functionals but 
>>> the following error shows up:
>>>
>>> "Charged cell and SWITCH3 not possible”
>>>
>>> Looking at the mailing list archive, I only found this link from 2013 
>>> about this subject 
>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html) 
>>> but I’m not sure if the problem is related since I don’t know what 
>>> SWITCH3 corresponds to.
>>> Is it still not possible to use hybrid functionals for charged cells?
>>>
>>> Thank you for your help.
>>>
>>> Best regards,
>>> Marcelo
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at <mailto: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
> 
> 
> 
> _______________________________________________
> 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
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------