On Wed, 03 Mar 2010 14:28:47 +0100, Wei Zhou <zdw2000 at gmail.com> wrote: > if I add the cell_factor =3.0 to the &CELL, then the error became > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 2 > from electrons : error # 1 > charge is wrong > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
This is strange, I was able to run your input more or less without any problem (the bfgs algorithm had some problems toward the end of the minimization, but unrelated to the charge one). You may try to disable charge density extrapolation (check in the manual, I don't remember the keyword) to be safer. I think you have encountered some kind of library-specific bug, or similar, can you please provide the full output, as well as the make.sys file so that I can have a look? Finally, are you using pools or openmp parallelization? 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/
