Gabriele Sclauzero wrote: > I think that CG style diagonalization has not been parallelized > like the Davidson one, so these lines at the beginning > of your output sound strange to me. > >> > a parallel distributed memory algorithm will be used, >> > eigenstates matrixes will be distributed block like on >> > ortho sub-group = 2* 2 procs
they aren't strange. This is for "subspace diagonalization", which is not directly used in CG diagonalization, but it is used in i) calculating starting wavefunctions, and ii) rotating wavefunctions before starting a new diagonalization (it is equivalent to first-order perturbation theory and improves quite a bit the subsequent diagonalization). Anyway I verified that the problem with charge is present only in parallel execution, both for CG and Davidson, irrespective whether subspace diagonalization is parallel or not Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
