[Wien] Regarding mBJ- GGA calculation

2015-06-14 Thread Vijeta Singh
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

[Wien] Regarding mBJ- GGA calculation

2015-06-14 Thread Vijeta Singh
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

[Wien] t2g-eg splitting

2015-04-11 Thread Vijeta Singh
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

[Wien] t2g -eg plot

2015-03-26 Thread Vijeta Singh
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