Hello Everyone,
During relaxation of ferroelectric semiconductor I am always getting a warning
as following:
"WARNING: bfgs curvature condition failed, Theta= 0.985".
I have changed something to disappear the warning (increase k values, increase
ecutrho and ecutwfc, GBRV and Pslibrary with different semi-local conditions).
Which conditions I am getting this kind of warning? Is it harmful or is it make
a change on the pathway of relaxation?
Do you have an experience please tell me something?
With my best wishes,
Mutlu.
-------------------------------------
Mutlu ÇOLAKOĞULLARI
Trakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
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