[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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