Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu
yes, I do care for it always. I suspect only for a combination of PBEsol+mBJ and not it is clear. thank you very much. Bhamu On Tue, May 16, 2017 at 3:16 AM, delamora wrote: > As far as I know, you cannot change anything when you are using mBJ, so > you need to optimize before > > _

Re: [Wien] mBj with PBESOL

2017-05-15 Thread delamora
As far as I know, you cannot change anything when you are using mBJ, so you need to optimize before  null___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://ww

Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran
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

Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu
: > > Date: Mon, 15 May 2017 23:07:26 >> From: Dr. K. C. Bhamu >> Reply-To: A Mailing list for WIEN2k users > at> >> To: A Mailing list for WIEN2k users >> Subject: Re: [Wien] mBj with PBESOL >> >> For elastic properties, I want to use PBEsol. As to d

Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran
Mailing list for WIEN2k users To: A Mailing list for WIEN2k users 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

Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu
eply-To: A Mailing list for WIEN2k users > at> >> To: A Mailing list for WIEN2k users >> 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

Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran
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 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBj with PBESOL Hello

Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu
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 >> Reply-To: A Mailing list for WIEN2k users > at> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] mBj with PBESOL >> >> Dear Wi

Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran
To: A Mailing list for WIEN2k users 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILIN