On Wed, 03 Mar 2010 17:15:29 +0100, Wei Zhou <zdw2000 at gmail.com> wrote: > task # 0 > from bfgs : error # 1 > bfgs history already reset at previous step
I would say that "Pulay-stress" breaks the BFGS algorithm, what happens if you (manually) restart the calculation from the last valid configuration you've got? Also note that your atoms are so close now, that you are likely to get "diagonalization errors", in that case you'll need to find or generate harder pseudopotentials. > it seems that the following OLD error come from pot_extrapolation = > 'second_order' , > wfc_extrapolation = 'second_order' , I erase them then it disappear Well, they were NOT specified in the input file you have sent to the list, furthermore it is specified in the documentation that those options should only be used for dynamics, not for BFGS. best regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
