--- Paolo Giannozzi <giannozz at nest.sns.it> wrote: > I have occasionally seen small numerical differences to build up > into rather different convergence pattern. There is nothing obviously > wrong in your input and output data. > > P.
Is it because of the Davidson diagonalization that the energies start out being different already in the 4th decimal? Is there a way to make Davidson more consistent on the same architecture across different number of cpus ? Kostya 24 cycles 14 cycles -60.71941104 ryd -60.71926701 ryd -60.87616961 ryd -60.87606685 ryd -60.93436141 ryd -60.93425941 ryd -60.94178319 ryd -60.94173473 ryd -60.94499615 ryd -60.94496133 ryd -60.94572162 ryd -60.94571298 ryd -60.94603043 ryd -60.94605170 ryd -60.94617844 ryd -60.94617143 ryd -60.94620809 ryd -60.94618108 ryd -60.94620408 ryd -60.94620173 ryd -60.94620190 ryd -60.94620857 ryd -60.94620338 ryd -60.94620933 ryd -60.94621029 ryd -60.94620993 ryd -60.94620677 ryd -60.94620707 ryd -60.94620774 ryd -60.94620773 ryd -60.94620618 ryd -60.94620822 ryd -60.94620901 ryd -60.94620985 ryd -60.94621110 ryd -60.94621099 ryd __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
