Dear Mitul Mundra Use electron_maxstep > 100, (100 is Defult ) ----- Original Message -----
From: "Mitul Mundra" <[email protected]> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Tuesday, March 4, 2014 11:03:15 PM Subject: [Pw_forum] Convergence problem for relax calculation Dear QE users, I am a beginner in electronic structure calculations and I have been trying to do relax calculations for my system. The input and output files are attached along with this mail. My calculations are not converging and I have tried a number of changes discussed on our forum earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I have also increased ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. But all my efforts have been futile till now. I would be extremely thankful if anyone could suggest me something which can help my calculations converge. Thanks Mitul Mundra Final year Dual Degree Student Department of Chemical Engineering IIT Kanpur _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- f.Houshmand Faculty of chemistry K.N.Toosi University of Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/bfb0f530/attachment.html
