[Wien] Charged cells using hybrid functionals

[Peter Blaha]

Yes, you are right, mBJ works with charged cells.

Here is the proposed fix for charged cells and hybrid-DFT:

In  lapw0.F   search for:

if(supn.ne.0.d0) write(6,*) ' CHARGED CELL with ',supn

and replace this line by:

       if(supn.ne.0.d0) then
          if(GRR_SWITCH .eqv. .true.) then
              supn=0.d0
              write(6,*) 'CHARGED CELL switched off for a -grr calculation'
          else
              write(6,*) ' CHARGED CELL with ',supn
          endif
       endif

Regards

On 01/24/2018 09:41 AM, Marcelo Barbosa wrote:
> That’s great news, thank you very much!
> 
> However, you also mentioned mBJ but isn’t it possible to use mBJ for charged cells at the moment?
> I previously used it to improve the density of states and band structure after doing structural relaxation with PBE for charged cells and the simulation runs without errors and the results seem to be good.
> Should I be more careful about them (or, even worse, not trust them)?
> 
> Best regards,
> Marcelo
>   
>> On 24 Jan 2018, at 16:35, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>
>> 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
>> --------------------------------------------------------------------------
>> _______________________________________________
>> 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
> 
> _______________________________________________
> 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
--------------------------------------------------------------------------