[Wien] Regarding mBJ- GGA calculation

Vijeta Singh vijetasingh19 at gmail.com
Sun Jun 14 14:43:30 CEST 2015


Dear WIEN2k users
I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA
calculation.
(i)  If we include SOC for a well converged cubic system, mBJ-GGA fails
towards convergence. A crash is seen in the second iteration in the LAPW0
part. However, for simple GGA it worked fine with the prescription "runsp
-s lapw1" .I am aware of the problem being posted on the mailing list, but
couldnt find it of much help.

(ii) what would be the difference in the following 2 calculations
    (a) first GGA is done, then mBJ followed by SOC
    (b) first GGA done, then SOC and then followed by mBJ
do we expect similar results in total energy, magnetic moments, band
structure etc etc in these two calculations?
Thanking you
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