[Wien] mBj with PBESOL

[tran at theochem.tuwien.ac.at]

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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