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
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
dxy,
dyz and dz2 in t2g states and dxz and dx2-y2 in eg states. What is the
reason behind this?
Thanks Regards
Vijeta Singh
CSIR-NPL
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH
Dear WIEN2k users
I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the
DOS.
Is it possible to plot t2g and eg states in different color? I am using
grace for plotting software.
Thanks Regards
Vijeta Singh
Research - Scholar
4 matches
Mail list logo