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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: cell_opt_final.in Type: application/octet-stream Size: 3057 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: cell_opt_final.out Type: application/octet-stream Size: 64587 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment-0001.obj
