> Hi Siesta Users, > > I am trying to reproduce the results on Mn-C6H6 chains. But I am > getting the magnetic moment 3 uB/unit cell rather than 1 uB/unit cell. > I tried various pseudopotentails. But result is coming same. > > Can anybody help me.
Sorry, I did not noticed that an input file was attached to your mail. An output would have been much more useful. Still: (in addition to my previous comments): check that you initialize magnetism on Mn only and NOT on C,H atoms (use DM.InitSpin block). I guess you may get some magnetism where it does not belong. Best regards Andrei Postnikov > > -- > Pankaj Kumar > Ph. D. Scholar > School of Basic Sciences > Department of Physics > IIT Mandi > Mob. No. +91 9736694726 >
