> One should obtain the same numbers - within the errors due to roundoff, > though - in serial, OpenMP, MPI execution, and on different machines, and > with different compilers and mathematical libraries. >
... actually, only at exact convergence, at least when using default wavefunction initialization: small differences come from different randomization of atomic wavefunctions. These however disappear as convergence is made tighter (but sometimes they don't) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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