Dear all I perform the calculations of surface with adsorbed cluster Ag4/TiO2 and have a problem with convergence during SCF-procedure. It does not converge. In order to eliminate it I tried the shown methods in the user_guide: to decrease mixing beta, to increase mixing ndim, to increase ecutwfc and ecutrho. But it didn't help me. Is there any other methods to solve such problem? The input file is here attached.
Best regards Alex Mazheika, Research Institute for phys. and chem. problems, Minsk, Belarus -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081020/51e58c8f/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Ag4+R2.pw.inp Type: application/octet-stream Size: 3771 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20081020/51e58c8f/attachment.obj
