Dear all, I am performing SCF calculations for CaCO3 (aragonite & calcite). I set ecutrho=500 and kp: 7 5 8. I tried different PPs (ultra & norm) and occupations and kp mesh, but I have some problems with the total energy through setting ecutwfc=20, 30, 35, ....., 80. No convergence achieved??!! =====================================
20????????? -733.18222512 25????????? -734.04667671 30????????? -734.11942833 35????????? -734.13093032 40????????? -734.15802172 45????????? -734.18668498 50????????? -734.20278125 55????????? -734.20733312 60????????? -734.20786153 65????????? -734.20979292 70????????? -734.21467460 75????????? -734.22140406 80????????? -734.22810125 ===================================== Any help will be appreciated. m. m, ShahidChamran University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140519/8b75d2c9/attachment.html
