On Sat, 2014-05-17 at 15:35 +0000, Elliot Menkah wrote: > I have this relax calculation running on 16 cores. > Its been running for the past 73 days.
... and you don't find anything strange in it?!? > Can anyone please help me understand the interpretation > as to when it would converge nobody can help you. Convergence depends upon many different factors. Ill-chosen input data or even well-chosen input data for nasty systems may never converge. Each self-consistency step should converge in no more than a few tens of iterations. If it doesn't, it is pointless to insist. P. > . Especially the non-human-readable iteration number. > > iteration #*** ecut= 60.00 Ry beta=0.20 > Davidson diagonalization with overlap > ethr = 4.68E-11, avg # of iterations = 3.4 > > negative rho (up, down): 0.229E-04 0.227E-04 > > total cpu time spent up to now is 5498418.9 secs > > total energy = -3906.86845896 Ry > Harris-Foulkes estimate = -3906.86845896 Ry > estimated scf accuracy < 0.00000077 Ry > > > Kind Regards, > > Elliot > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222