scandium is open shell. are you doing a spin polarized calculation? I would remove symmetry (nosym=.true.) and start from random wfc with occupations defined from input.
stefano george manyali wrote: > hi everyone, > am using quantum esspresso to calculate cohesive energy of > scandium.while running the scf calcations for a free atom i got the > following information from the output file"the calculation stopped > after 100 iteration,the scf has not converged" > does any one know why scf calculation stops after 100 iterations even > though the system has not converged.how can the problem be solved? > > Regards > George Manyali > Computational Physics group Chepkoilel campus, > Moi university-Kenya > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
