[Wien] mBj with PBESOL

[Dr. K. C. Bhamu]

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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