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

2013-08-20 Thread Lyudmila Dobysheva
19.08.2013 08:58, venkatesh chandragiri wrote: But, i have another case where i got large negative spin magnetic moment with proper SCF convergence. :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.90492 :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.00955 :MMI002: MAGNETIC MOMENT IN SPHERE

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

2013-08-16 Thread venkatesh chandragiri
Dear Dobysheva / TranSir, your comments and suggested literature are very helpful . I gave the answers for your comments. please respond with some suggestions. If the atomic magnetic moments are large enough it can be a kind of antiferromagnetic order with a close to zero summary moment over