[Wien] mBj with PBESOL

[Dr. K. C. Bhamu]

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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