Dear qe users, I'm trying to calculate total energy of artificial FCC PtFe compound with magnetic moment (MM) along z- and x-directionsi (MAE).
In order to supress oscillation of moment direction I used for MM||z calculation input instructions constrained_magnetization = 'total direction' , fixed_magnetization(1) = 0.0, fixed_magnetization(2) = 0.0, fixed_magnetization(3) = 1.0, However I can not reach total energy convergence and it looks like I still have direction oscillation of MM. What can be done to resolve this problem? Thank you in advance. The complete input file for MM||z is and energy accuracy output file are attached. German Samolyuk, ORNL, USA -------------- next part -------------- A non-text attachment was scrubbed... Name: ptfe.pw.in Type: application/octet-stream Size: 1571 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110518/bc3ab60c/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: accu.out Type: application/octet-stream Size: 2384 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110518/bc3ab60c/attachment-0001.obj
