<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body>Hello Everyone,<div><br></div><div>During relaxation of ferroelectric semiconductor I am always getting a warning as following:</div><div>"WARNING: bfgs curvature condition failed, Theta= 0.985".</div><div>I have changed something to disappear the warning (increase k values, increase ecutrho and ecutwfc, GBRV and Pslibrary with different semi-local conditions).</div><div><br></div><div>Which conditions I am getting this kind of warning? Is it harmful or is it make a change on the pathway of relaxation?</div><div>Do you have an experience please tell me something?</div><div><br></div><div>With my best wishes,</div><div><br></div><div> Mutlu.</div><div>-------------------------------------</div><div>Mutlu ÇOLAKOĞULLARI</div><div><div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Trakya Universitesi </div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fen Fakultesi</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fizik Bolumu</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">22030 Merkez-EDİRNE</div></div></div></body></html>