Re: COHSEX stopping without error messages
Posted: Mon Nov 07, 2011 2:31 pm
Dear all,
i followed Daniele's advice and downloaded the most recent yambo SVN version.
Using this version, my COHSEX runs finish regularly without error messages and without stopping as in the previous cases i mentioned. They also write (as expected for a normal run) "o......" files.
The quasiparticle corrections obtained for my system (big isolated molecule, 1 kpoint.. ) with the SVN version are finite numbers if i use energy cutoffs (FFTGvecs, EXXRLvcs) of 4 or 3 Ry, while i obtain "NaN" corrections if using 2 Ry cutoffs. A COSHEX run on a small test molecule (CH4) instead gives finite corrections already with 2 Ry cutoffs. So it may be a convergence problem..... (?)
So it seems the problem is solved, provided i use appropriate values for the cutoffs
(of course i still have to check if i am already at convergence or not, but this is something standard....)
Thanks again for the suggestions
best
Elena
Elena Molteni
Department of Physics
University of Milan
via Celoria, 16
I-20133, Milan, Italy
and European Theoretical Spectroscopy Facility (ETSF)
http://www.etsf.eu
i followed Daniele's advice and downloaded the most recent yambo SVN version.
Using this version, my COHSEX runs finish regularly without error messages and without stopping as in the previous cases i mentioned. They also write (as expected for a normal run) "o......" files.
The quasiparticle corrections obtained for my system (big isolated molecule, 1 kpoint.. ) with the SVN version are finite numbers if i use energy cutoffs (FFTGvecs, EXXRLvcs) of 4 or 3 Ry, while i obtain "NaN" corrections if using 2 Ry cutoffs. A COSHEX run on a small test molecule (CH4) instead gives finite corrections already with 2 Ry cutoffs. So it may be a convergence problem..... (?)
So it seems the problem is solved, provided i use appropriate values for the cutoffs
(of course i still have to check if i am already at convergence or not, but this is something standard....)
Thanks again for the suggestions
best
Elena
Elena Molteni
Department of Physics
University of Milan
via Celoria, 16
I-20133, Milan, Italy
and European Theoretical Spectroscopy Facility (ETSF)
http://www.etsf.eu