[Wien] Question about mbj

[tran at theochem.tuwien.ac.at]

If you converge your calculations better with smaller
-ec and -cc then they should converge to the same.

On Wednesday 2019-05-08 11:26, Dr. K. C. Bhamu wrote:

>Date: Wed, 8 May 2019 11:26:41
>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] Question about mbj
>
>Yes,  I agree with you about the convergence criteria.
>But, with the same files, same init and scf parameters and with same machine
>how to convergence may differ in both cases? is it possible?
>
>regards
>Bhamu
>
>
>
>
>
>
>
>On Wed, May 8, 2019 at 1:46 PM <tran at theochem.tuwien.ac.at> wrote:
>      Hi,
>
>      If all input files of the two calculations are exactly the same,
>      then the differences should be due to the scf convergence which
>      is better in one of the two cases.
>
>      FT
>
>      On Wednesday 2019-05-08 09:55, Dr. K. C. Bhamu wrote:
>
>      >Date: Wed, 8 May 2019 09:55:09
>      >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] Question about mbj
>      >
>      >Dear Dr. Tran,
>      >
>      >I tested two different approaches for mBJ+SO  mentioned at [1]
>      >In the present case the ground state energy differed by an amount 
>      >0.00062938Ry and the band gap by a number 0.001eV which is as per the
>      >difference in the :ENE.
>      >
>      >I know this difference is negligible and can be ignored but could you please
>      >make any comment on it, why this difference occurred?
>      >
>      >I did the calculation in Wien2k_18.2, i5 machine with composer_xe_2015.0.090
>      >ifort and CC compiler.
>      >The system is binary and no RLO.
>      >pbe then mbj with -SO
>      >TOTAL ENERGY IN Ry =       -43189.10920210
>      >GAP =  0.006765 Ry =     0.092 eV
>      >
>      >pbe followed by  mbj and then followed by scf with -SO
>      >TOTAL ENERGY IN Ry =       -43189.10857272
>      >GAP = 0.006866 Ry =     0.093 eV
>      >
>      >mBJ parameters:
>      > -1.200000000000000E-002
>      >   1.02300000000000
>      >  0.500000000000000
>      >
>      >case.inso
>      >WFFIL
>      >4  0  0                 llmax,ipr,kpot
>      >-10  1.9                Emin, Emax
>      >    0 0 1                           h,k,l (direction of magnetization)
>      > 0                       number of atoms with RLO
>      >1 2      number of atoms without SO, atomnumbers
>      >
>      >scf information
>      >rkmax=7, PBE, mesh size 10 10 10 (shifted, however no change with shifted or
>      >non-shifted k-mesh).
>      >-ec 0.0001 -cc 0.001
>      >
>      >[1]
>      >https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18427.html
>      >
>      >regards
>      >Bhamu
>      >
>      >_______________________________________________
>      Wien mailing list
>      Wien at zeus.theochem.tuwien.ac.at
>      http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>      SEARCH the MAILING-LIST at: 
>      http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>