First of all relax your structure. You r not relaxing it Arun Kumar Research Scholar Deptt of Physics Himachal Pradesh University Shimla-5 Himachal Pradesh India
________________________________ From: pankaj sahota <[email protected]> To: [email protected] Sent: Monday, 3 September 2012, 4:15 Subject: Re: [SIESTA-L] Wrong magnetic moement is coming for Mn-c6h6 chains Thanks Andre The structure is correct. I have tried the same structure with Quantum Espresso and VASP. I am getting the correct magnetic moment of 1 uB/unit cell. 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
