Dear experts! Could you please have a look at my input file, attached to this email.
My main problem is that I expect the total energy to converge at lower ecutwfc energy. ( or I am expecting too much?) ecut energy 25 -38.36026321 30 -38.44145201 35 -38.49537648 40 -38.53312799 45 -38.55904483 50 -38.57650475 55 -38.58840904 60 -38.59670631 65 -38.60253103 70 -38.60653038 75 -38.60918176 80 -38.61090436 85 -38.61200805 90 -38.61269007 95 -38.61308582 100 -38.61329742 Notes: 1. Do I have to be at the minimum structure to check for convergence of ecut vs energy, or I can check the convergency from a non-optimized structure? 2. I used USPP for one of my atoms and NCPP for the other atom, and set ecutrho = 10*ecutwfc... Many thanks in advance! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110614/36da66e6/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: input.rtf Type: application/rtf Size: 1686 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110614/36da66e6/attachment.rtf
