[Pw_forum] Conergence Delay
On Sat, 2014-05-17 at 15:35 +, 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< 0.0077 Ry > > > Kind Regards, > > Elliot > -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Conergence Delay
> From: paolo.giannozzi at uniud.it > To: pw_forum at pwscf.org > Date: Sun, 18 May 2014 22:25:05 +0200 > Subject: Re: [Pw_forum] Conergence Delay > > On Sat, 2014-05-17 at 15:35 +, 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. As I understand the situation currently, convergence is pretty much empirical? there is not a lot of theory on what will and will not converge if you play with the mixing parameter. Is this more or less accurate or are there specific references that you could suggest for more details? this question is not so much directed at the immediate point of this thread but more general curiosity. Thanks. > > 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 < 0.0077 Ry >> >> >> Kind Regards, >> >> Elliot >> > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Conergence Delay
Hello Everyone, I have this relax calculation running on 16 cores. Its been running for the past 73 days. Below is the status of the job when i open the output file. Can anyone please help me understand the interpretation as to when it would converge. 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< 0.0077 Ry Kind Regards, Elliot -- Elliot Sarpong Menkah Graduate Student - Computational Chemistry / Computational Material Science. Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah University of Science and Technology (KNUST), Private Mail Bag, Kumasi, Ghana. Mobile:+233-243-055-717,+233-202-929-058 Alt. Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry=806=2754
