[Wien] forces warning

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sun Oct 8 23:24:50 CEST 2017


Dear List,

[Wien2k 17.1]

I used a well-optimised complex structure for  -SO case. I know very well
that forces are not implemented with -SO.

I used: run_lapw -so -p -ec 0.0001 -cc 0.0001  -i 300 -NI

and getting a warning:
*:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:
0.4197 mRy/bohr *


I shall mention that in PBE optimised structure forces were less then 0.0
mRy/bohr


Should I care for this warning?

next is I have to apply mBJ on this -SO calculations.



Kind regards
Bhamu
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