Dear Stefano, after number of scf cycles = 14 number of bfgs steps = 12 where the energy were going down the run was interrupted without error.
Then, I took the last optimized geometry starting "from_scratch" and the error "charge is wrong" appears after number of scf cycles = 1 number of bfgs steps = 0 the only possibility that I see is that it took the old si.save file without overwrite on it, although I used the keyword "from_scratch". Is it possible? Thanks anywyay, Francesca On Wed, 23 Apr 2008, Stefano de Gironcoli wrote: > Dear Framcesca, > when does the error occurs ? > before/after the first scf iteration? just after an ionic move ? > after restarting an interrupted run ? > stefano > > Francesca Costanzo wrote: >> Dear all, >> I have a problem when I run the optimization geometry of >> terthiophene on Si(001). >> >> The error looks like: >> ------------------------------------------------------------------------- >> WARNING: integrated charge= 476.79997686, expected= 490.00000000 >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from electrons : error # 1 >> charge is wrong >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> -------------------------------------------------------------- >> I have read in your forum that this error can be generated by a wrong >> pseudopotential. >> I don't think is that the problem >> since I have already optimized with the same conditions and the >> same pseudopotentials the dithiophene molecule on the Si(001) surface >> and the surface Si(001) such as. >> May you suggest to me what should I pay attention to ? >> best regards, >> Francesca Costanzo >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >