[Wien] about magnetic moment in SCF

[Ricardo Faccio]

Hi
All the answers related to your questions depends on your specific case.
1- The different options: -cc, -ec, fc, should allows you to explore the 
convergence of your calculation. You should achieve convergence in RKmax, in 
k sampling, etc. For ceramics I use charge convergence=0.0001, maybe other 
people had another criteria.
Please, start reading the book of Cottenier, it covers all the important 
aspects in a excellent way:

http://weblog.kuleuven.be/dlcount.php?id=iks&url=http://www.fys.kuleuven.ac.be/iks/nvsf/publications/DFT_and_LAPW.pdf

2- FSM, is a routine that FIXS the magnetic moment of the different atoms.
This can help to explore different magnetic models, that do not converge in 
a simple calculation (SP). So FSM helps to force to a specific solutions.

Good luck
Ricardo
-------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

  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 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
----- Original Message ----- 
From: "白宇" <baiyu1982 at ss.buaa.edu.cn>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, June 25, 2007 2:18 PM
Subject: [Wien] about magnetic moment in SCF


> Dear all users:
> I have some problem in magnetic moment caculation in SCF.
> 1. how to choose a good convergence criterion, -ec,-fc, cc?which one is 
> better on the result and at the same time save computation time?and how 
> much is the number?
> 2. in many paper, the E(FM)-E(AFM) are caculated to judge the magnetic 
> structure of compund. In using WIEN, the E(FM)=E(SP) or E(FM)=E(FSM)?
> Thank you, best regard.
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