[Wien] mBj with PBESOL

[Dr. K. C. Bhamu]

Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not.

Thank you very much.

regards
Bhamu


------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 16, 2017 at 2:50 AM, <tran at theochem.tuwien.ac.at> wrote:

> Yes. The most logical procedure is first to use PBEsol for
> geometry/elastic properties, and then use mBJ for
> electronic/optical/thermoelectric at the optimized PBEsol geometry.
>
> On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:
>
> Date: Mon, 15 May 2017 23:07:26
>> From: Dr. K. C. Bhamu <kcbhamu85 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: Re: [Wien] mBj with PBESOL
>>
>> For elastic properties, I want to use PBEsol. As to do so I need to
>> optimize the structure and then SCF.
>>
>> So to proceed for electronic, optical, thermoelectric properties I want
>> to use the SCF calculation just finished with PBEsol which will save my lot
>> of
>> computational time.
>>
>> Do you understand my question what I want to say?
>>
>> Bhamu
>>
>>
>> On Tue, May 16, 2017 at 2:20 AM, <tran at theochem.tuwien.ac.at> wrote:
>>      So, you want PBEsol for energy and mBJ+LDA for potential? Right?
>>
>>      On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:
>>
>>            Date: Mon, 15 May 2017 22:30:37
>>            From: Dr. K. C. Bhamu <kcbhamu85 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: Re: [Wien] mBj with PBESOL
>>
>>            Hello Tran,I want to compute a series of calculations. I know
>> for optical or thermoelectrical properties mBJ with LDA or PBE is good
>>            choice but for a better
>>            discription of inter-atomic bonding PBEsol is better where we
>> want to calculate elastic constants: PRL 100 (2008) 136406. So to avoide
>>            multiple calculation I
>>            wanted to proceed with PBEsol.
>>
>>
>>            Regards
>>            Bhamu
>>
>>
>>
>>
>>            On Tue, May 16, 2017 at 1:35 AM, <tran at theochem.tuwien.ac.at>
>> wrote:
>>                 Hi,
>>
>>                 What do you want to do? Combine PBEsol correlation
>>                 potential with mBJ or calculate the energy with
>>                 PBEsol instead of LDA (the default)?
>>
>>                 FT
>>
>>                 On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:
>>
>>                       Date: Mon, 15 May 2017 21:16:44
>>                       From: Dr. K. C. Bhamu <kcbhamu85 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] mBj with PBESOL
>>
>>                       Dear Wien2k user
>>                       As far as I know the preferred method to run mBJ is
>> LDA or PBE.
>>
>>                       May I use PBESol to run mBJ?
>>
>>                       Regards
>>
>>                       Bhamu
>>
>>
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>>
>>
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>>
>>
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