On Tue, Sep 29, 2009 at 2:14 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> > > I think you are (almost) right. "image" parallelization, useful > for NEB calculations, implies different atomic positions on > different groups of processors. So the correct communicator > is "intra_image_comm", containing nproc_image processors. > Attached the (hopefully) correct Modules/mm_dispersion.f90. > Thank you for reporting this bug and its (quasi-)fix > > Paolo > > Thank you Paolo for the correct fix. An additional doubt: although I am not using the value given by "Harris-Foulkes estimate", when converged, shouldn't it be the same than "total energy"? Looking at PW/electrons.f90, it seems to me that lines 473-475 (at least line 475 for the dispersion energy) should have the equivalent for hwf_energy. Regards, Javier -- Dr. Javier Daniel Fuhr Grupo F?sica de Superficies Divisi?n Colisiones At?micas Centro At?mico Bariloche TE : ++54 2944 44 5100 Int. 5524 FAX: ++54 2944 44 5299 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090929/03572284/attachment-0001.htm
