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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