In fact I have looked in more details at the results of pw.x calculations and there is a funny behaviour. The restarted calculations converges towards a totally different scf solution with a total magnetization 1mu_B larger than the previous "crashed" calculation. I guess there are several magnetic solutions and I "jumped" from one solution to the other.. Funny..
cyrille > Dear Kostya and Axel > > I have restarted my job with the last coordinates and > the geometry optimization converged in just one scf cycle!! > > ========================================================== > BFGS Geometry Optimization > > bfgs converged in 1 scf cycles and 0 bfgs steps > > End of BFGS Geometry Optimization > ============================================= > So I guess the previous "crashed run" did converge correctely > toward the right optimal atomic configuration!! > > thanks > > cyrille > >> On Fri, 10 Nov 2006, Konstantin Kudin wrote: >> >> kostya, >> >> KK> It is not clear why the job should have a hard crash like this >> instead >> KK> of either terminating gracefully, recovering from the condition >> in some >> KK> way, or at least printing the very thing that you say, i.e. that >> KK> "optimization terminated due to noise in the forces, increase >> cutoff", >> KK> or something else similar. >> >> i agree. after this issue has come up quite a few times in the last >> months, it may be worth putting in the effort >> and changing the code, so that it a) exits gracefully, >> b) has a few more options on how to handle the resets, >> e.g. force a minimum number of steps between two resets, >> or have a small(!) randomization of coordinates. >> >> that just leaves the usual problem: who is going to do it? >> anybody in the market for making a lot of people happy? >> >> KK> Actually, in my experience just restarting the job with the last >> KK> coordinates has a very good chance to advance further, and even >> find a >> KK> lower energy structure since the BFGS will be started from scratch. >> >> hmmm. if you see the latter, then perhaps the reset is not >> a complete reset and there may be a bug (unless you have >> a 'randomization' of the coordinates due to limited >> accuracy when reading in the so far optimized coordinates). >> >> cheers, >> axel. >> >> KK> KK> Kostya >> KK> KK> KK> KK> --- Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote: >> KK> KK> > On Fri, 10 Nov 2006, Cyrille Barreteau wrote: >> KK> > KK> > CB> Dear Pwscf users >> KK> > KK> > dear cyrille, >> KK> > KK> > did you check the mailing list archives? >> KK> > KK> > IIRC, this error seems to happen if you try to >> KK> > optimize the geometry too tightly for the >> KK> > given convergence of the wavefunction or >> KK> > when you suffer from 'ripples' due to a >> KK> > too small density cutoff. >> KK> > KK> > salut, >> KK> > axel. >> KK> > KK> > CB> I am trying to relax an iron cluster (cubocathedron) and >> KK> > CB> pw.x systematicaly ends with the following error: >> KK> > CB> KK> > CB> KK> > >> KK> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> KK> > CB> from bfgs : error # 1 >> KK> > CB> bfgs history already reset at previous step >> KK> > CB> KK> > >> KK> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> KK> > CB> KK> > CB> stopping ... >> KK> > CB> 2 >> KK> > CB> KK> > CB> KK> > CB> You can find the input and output files >> on the following web >> KK> > site: >> KK> > CB> KK> > CB> >> KK> > >> KK> >> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.in >> >> >> KK> > CB> >> KK> > >> KK> >> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/temporaire/cuboctahedron_relax.out >> >> >> KK> > CB> KK> > CB> KK> > CB> thanks in advance for any constructive >> comment :-) >> KK> > CB> KK> > CB> cyrille >> KK> > CB> KK> > CB> KK> > KK> > -- KK> > >> KK> >> ======================================================================= >> KK> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu KK> > >> http://www.cmm.upenn.edu >> KK> > Center for Molecular Modeling -- University of Pennsylvania >> KK> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA >> KK> > 19104-6323 >> KK> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: >> KK> > 1-215-898-5425 >> KK> > >> KK> >> ======================================================================= >> KK> > If you make something idiot-proof, the universe creates a better >> KK> > idiot. >> KK> > KK> > _______________________________________________ >> KK> > Pw_forum mailing list >> KK> > Pw_forum at pwscf.org >> KK> > http://www.democritos.it/mailman/listinfo/pw_forum >> KK> > KK> KK> KK> KK> KK> >> ____________________________________________________________________________________ >> >> >> KK> Cheap talk? >> KK> Check out Yahoo! Messenger's low PC-to-Phone call rates. >> KK> http://voice.yahoo.com >> KK> _______________________________________________ >> KK> Pw_forum mailing list >> KK> Pw_forum at pwscf.org >> KK> http://www.democritos.it/mailman/listinfo/pw_forum >> KK> >> >> > > -- ================================================================== Cyrille Barreteau CEA Saclay DSM/DRECAM/SPCSI Batiment 462 91191 Gif sur Yvette Cedex FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ phone : +33 (0)1 69 08 29 51 fax : +33 (0)1 69 08 84 46 email : cyrille.barreteau at cea.fr ~~~~~~~~~~~~~~~~~~~~~~~~ http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html ==================================================================
