> 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.
Well... > Can anybody help me. No, unless you explain - what you are doing, what you results (electronic structure etc.) are and what do you expect instead (for me 3 m_B per Mn atom in an organic a priori looks fine). If a problem, it can be - an error in structure data; - an error in pseudoptential/basis (how about Mn3p? too short basis?); - not an error at all, but different ways to define local magnetic moment; - an attempt to reproduce somebody's wrong results, or those obtained with different XC potentiel, etc. Have a nice day Andrei Postnikov > -- > Pankaj Kumar > Ph. D. Scholar > School of Basic Sciences > Department of Physics > IIT Mandi > Mob. No. +91 9736694726 >
