Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

Dear Gerhard Sir, i am very much thankful for your comments. I gave the answers for your comments. please respond with some suggestions. How well are youre charges converged ? (see e.g. in the dayfile) In Force optimization the charge convergence is most probably better then in youre regular

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

All what one sees from the total magnetic moment and the MMI's is numerical noise This means all moments are ZERO and you do not have any magnetic order. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

Dear Gerhard sir, thanks for your clarification. I have another case where i got large negative total spin magnetic moment with proper SCF convergence. here, i got same MMTOT values on both cases (Force optimized one and SCF one) please check the corresponding data of MMTOT and MMI's. --- MMT