[Wien] Question about mbj

[tran at theochem.tuwien.ac.at]

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
>
>