Dear Paolo, Maybe I found the second exception due to another very special phase of the moon:-) What do I win in this case:-)
You will find at the following links: the input file, the pseudo file and the three output corresponding to nbnd=12,20,25 respectively. http://www-drecam.cea.fr/spcsi/cbarreteau/tempo/Fe_dimer.scf.in http://www-drecam.cea.fr/spcsi/cbarreteau/tempo/Fe.pw91.vdb.UPF http://www-drecam.cea.fr/spcsi/cbarreteau/tempo/Fe_dimer_gamma_nbnd12.scf.out http://www-drecam.cea.fr/spcsi/cbarreteau/tempo/Fe_dimer_gamma_nbnd20.scf.out http://www-drecam.cea.fr/spcsi/cbarreteau/tempo/Fe_dimer_gamma_nbnd25.scf.out thanks for having a look at this case. cyrille - ================================================================== Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email cyrille.barreteau at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ http://www-drecam.cea.fr/spcsi/index.php http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html http://www-drecam.cea.fr/Phocea/Membres/Cours/index.php ================================================================== Paolo Giannozzi wrote: >On Nov 20, 2007, at 15:55 , Cyrille Barreteau wrote: > > > >>Does anyone has experience about the behaviour >>of the various diagonalization schemes? >>Which one is better, in which case? >> >> > >the so-called conjugate-gradient diagonalization basically >never fails; it uses less memory but it is much slower than >the block Davidson algorithm. The latter is also quite >robust but there is a tiny probability to end up in the wrong >ground state. The only such case I know happens in some >high-symmetry perovskites, if you start from superposition >of atomic states, with occupied states only, and if the phase >of the moon is close to 42. The problem disappears if you >add a few more states, or if you start from random wavefunctions. >I am quite surprised to hear that there is a case in which >you get good results with 12 states and bad with 20. >I wouldn't be surprised by the opposite. Could you please >post one jobs showing the problem? > >Paolo >--- >Paolo Giannozzi, Dept of Physics, University of 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://www.democritos.it/mailman/listinfo/pw_forum > > -
