1, Restart the calculation with a pre-converged PBE WAVECAR (ISTART = 1, the default value when WAVECAR exists) 2, Decrease the mixing parameter AMIX from the default 0.4 to 0.2 and to 0.1, increase NELM to 12 0 or more. 3, Try the Anderson mixing by setting IMIX = 1, AMIX = 0.1, BMIX = 0.0001, AMIX_MAG = 2*AMIX, BMIX_MAG = 0.0001 4, The above methods are usually enough, and I would pray for a while if they are not ... 来自: https://sites.google.com/site/haoweipeng/softwares https://sites.google.com/site/haoweipeng/softwares