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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100129/62a514c6/attachment.htm
