[Wien] mBj with PBESOL

[tran at theochem.tuwien.ac.at]

If some combination of methods consists of LDA/mBJ or PBE/mBJ,
then PBEsol/mBJ is also ok obviously!


On Monday 2017-05-15 23:22, Dr. K. C. Bhamu wrote:

>Date: Mon, 15 May 2017 23:22:56
>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
>
>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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