Regassa Dhasaa wrote: > WARNING ...not compatable with FFT or something and shows some matrix. > Does this affect the converged result which we found ~2hr later.
no > The other question is about the 'relax' calculation for FCC (CaMnO3) it > starts well by showing some six atomic position relaxations at the > output but finnally it says "charge is wrong" and stops. I am starting > working with the mixing beta = 0.5. What else can I try? gaussian broadening instead of fixed occupations Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
