[Pw_forum] WARNING: bfgs curvature condition failed

Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Mon Oct 20 12:56:34 CEST 2014


Hello,
During relax procedure I am getting a warning message: "WARNING: bfgs curvature condition failed, Theta= 0.932". I think it is related with quasi-newton BFGS algorithm. 
Is it affect the equilibrium positions of ions and the electronic charge distribution or phonon movements etc. etc.? Is there any way to solve this warning if it is harmful? 
I am using svn version of Quantum-ESPRESSO with latest commits.  
With my best wishes,
     Mutlu.
------------------------------------------Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
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