Francesca Costanzo wrote: > Dear Stefano, > after > number of scf cycles = 14 > number of bfgs steps = 12 > where the energy were going down the run was interrupted without error. > > Then, I took the last optimized geometry starting "from_scratch" and > the error "charge is wrong" appears after > number of scf cycles = 1 > number of bfgs steps = 0 > > so it completed one full scf cycle starting from_scratch with the new configuration.... is the starting (superposition of atomic) charge at the beginning of the run ok ? are the forces very large ? is the new configuration reasonable, the total energy as expected? after how many iteration of the second scf cycle does the code crash ?
Something to try is to clean manually the scratch area and see if the error appears again. stefano stefano