[Wien] How to construct magnetic structure?

[Ricardo Faccio]

Hi Aron

Considering the FSM option:

    1.- Modify your case.inst according to one magnetic configuration, here you select the initial atomic occupations..

    2.- You should know the magnetic moment per cell for this last case (point 1.), so you must run: runfsm_lapw -m the_magnetic_moment_per_cell. See UG  for further considerations using FSM

LDA+U:

If you work with a strong correlated system, you should use LDA+U. You could try with different density matrices as input and use -orbc for the first iterations, and the change to orb. Please see US for this point.

I don't know other options, but maybe there is.

Regards

Ricardo

-------------------------------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de Física 
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 924 98 59
              598 2 929 06 48
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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  ----- Original Message ----- 
  From: Aaron 
  To: A Mailing list for WIEN2k users 
  Sent: Saturday, May 02, 2009 11:57 AM
  Subject: [Wien] How to construct magnetic structure?


  Dear wien2k developers and users:

      How to set magnetic moment for every atom in wien2k? In order to calculate exchange constant of a ferrimagnetic system, I need to do a series of calculations with different magnetic structures, of which several may get convergence problem because they are not ground state. So what should I do to arrange up and down spin magnetic moment in system, and fix them during calculation to get corresponding energy? I've read user-guide, but I did not get familiar with FSM and AFM calculations. To my understanding, they seem not adequate to my request, am I right?
      Any advice is welcome. Thank you.

  Best regards,
  Aaron



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