[Wien] mBJ + SOC :: spin-orbit splitting reduction

[tran at theochem.tuwien.ac.at]

choosing EX_LDA or EX_PBE won't affect the band structure, but only
the total energy.

On Fri, 6 Feb 2015, Martin Gmitra wrote:

> Did you mean?
> TOT   EX_LDA  EC_PBE VX_MBJ  VC_PBE
>
> What does it mean if one takes ?
> TOT   EX_PBE  EC_PBE VX_MBJ  VC_PBE
>
> Thanks,
> Martin
>
> On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra <martin.gmitra at gmail.com> wrote:
>> Yes, I'm using recent v14.2.
>>
>>
>> On 2/6/15, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> wrote:
>>> Are you using a wien2k version which is recent enough to allow keywords
>>> (instead of numbers) in case.in0?
>>>
>>> On Fri, 6 Feb 2015, Martin Gmitra wrote:
>>>
>>>> Dear Peter,
>>>>
>>>> Thanks for your answer. Could you please give me a starting hint how
>>>> to couple mBJ with PBE correlation instead LDA (I do not see any
>>>> "flag", needed code modification)?
>>>>
>>>> Best regards,
>>>> Martin Gmitra
>>>> Uni Regensburg
>>>>
>>>> On 2/6/15, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>>>> Hi,
>>>>>
>>>>> Sorry, I have no idea what the SO splitting of those previous
>>>>> calculations has been.
>>>>>
>>>>> In order to get an estimate, compare the partial charges of those
>>>>> splitted states. If there is a slight change in hybridization with
>>>>> slightly modified s,p,d character of the two atoms, it may explain the
>>>>> modified SO splitting.
>>>>>
>>>>> I'm also not sure at all if the character of the bands using mBJ is
>>>>> better than in PBE, in fact I doubt it a little bit.
>>>>>
>>>>> Eventually you could play with correlation, i.e. couple mBJ exchange
>>>>> with PBE correlation instead of LDA.
>>>>>
>>>>> Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
>>>>>> Dear Wien2k developers,
>>>>>>
>>>>>> We are observing underestimating trend of spin-orbit coupling
>>>>>> splittings of Gamma_{15} bands in zinc-blende semiconductors.
>>>>>>
>>>>>> For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
>>>>>> Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
>>>>>> eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
>>>>>> which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
>>>>>> gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
>>>>>> GW+SOC calculations [PRL 96, 086405].
>>>>>>
>>>>>> In PRB 82, 205212 you present two implementations of mBJ, within
>>>>>> Wien2k and VASP. Could you please provide information whether both the
>>>>>> implementations provide the same spin-orbit splittings of Gamma_{15}
>>>>>> states?
>>>>>>
>>>>>> In case they are the same, which part of the Becke-Johnson approach
>>>>>> can be responsible for such a reduction?
>>>>>>
>>>>>> Best regards,
>>>>>> Martin Gmitra
>>>>>> Uni Regensburg
>>>>>> _______________________________________________
>>>>>> 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
>>>>>>
>>>>>
>>>>> --
>>>>> Peter Blaha
>>>>> Inst.Materials Chemistry
>>>>> TU Vienna
>>>>> Getreidemarkt 9
>>>>> A-1060 Vienna
>>>>> Austria
>>>>> +43-1-5880115671
>>>>> _______________________________________________
>>>>> 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
>>>>>
>>>>
>>>>
>>>> --
>>>> Martin Gmitra
>>>> Institute for Theoretical Physics
>>>> University Regensburg
>>>> 93040 Regensburg
>>>> Germany
>>>> _______________________________________________
>>>> 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
>>>
>>
>>
>> --
>> Martin Gmitra
>> Institute for Theoretical Physics
>> University Regensburg
>> 93040 Regensburg
>> Germany
> _______________________________________________
> 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
>