> Thanks Andre > > The structure is correct. Good. I see that your benzene molecule is not much magnetic, that is good as well.
> I have tried the same structure with Quantum > Espresso and VASP. I am getting the correct magnetic moment of 1 uB/unit > cell. A priori I'd say the magnetic moment of 4.5 m_B at Mn atom is not necessarily wrong, but it indicates a very small coupling of Mn with the neighboring organics. If not physical, this could be due to a too short basis – which is minimal (SZ) in your case, anyway. Take a DZP, as advised, with a not too large PAO energy shift. As you have a different calculation at hand which you trust, I'd in your place compare the details – where the bands / peaks in the density of states are, what are their widths (as there must be a dispersion along Z). Do not concentrate just at the magnetic moment. Best regards Andrei Postnikov > I am attachign the input and output files and the pseudopotentials. > I have also tried the pseudopotentials given on siesta's website. > But nothing changes. > > Please have a look on it. > > On Sun, Sep 2, 2012 at 12:33 AM, <[email protected]> wrote: > >> > 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 >> > >> >> > > > -- > Pankaj Kumar > Ph. D. Scholar > School of Basic Sciences > Department of Physics > IIT Mandi > Mob. No. +91 9736694726 >
