[Wien] Error while using mBJ in version Wien2k 14.2

[Dr. K. C. Bhamu]

In Wien2k_14.2 version

The following procedure sets automatically mBJ calculation:

save your pbe/lda scf calculation and then follow below steps:
1. init_mbj_lapw
2. run_lapw  -p  -i 1 -NI
3. save_lapw -d "name_of_yr_DIR"
4. init_mbj_lapw
5. select option:0/1/2/3 as you want.

edit case.inm and replace MSR1 to PRATT  >>>> however in the 14.2 we do not
need to change this or You may run few scf cycles with PRATT scheme and
then set MSR1 in case.inm back and run scf as usual.

6. run_lapw -p with PRATT few SCF cycle
7. setback MSR1 in case.inm

8. run_lapw .....

Regards
Bhamu


On Thu, Jan 26, 2017 at 2:56 PM, GM RAI <gmrai at gcu.edu.pk> wrote:

> Dear Wien2k user
>
> In Wien2k version 11, while applying mBJ method, during SCF.in0, we
> usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we
> are unable to locate 5 or 28.
>
> Kindly help, it would be a great help.
>
> --
> Dr. G. Murtaza
> Assistant Professor
> Centre for Advanced Studies in Physics, 1-Church road
> G.C University, Lahore, Pakistan.
> Mobile# +92-3214263536
> Office# +92(42)99210938, Ext. 120
>
> _______________________________________________
> 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 at zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170126/b6d20c5d/attachment.html>