[Wien] runafm_lapw and runsp_lapw

[Peter Blaha]

You are doing something wrong in the AFM calculation.

The difference between AF and FM is in most cases very small, in the order of a
few mRy, but never ever 10Ry.

Trust the runsp results.

> 
> I am doing calculations for determining whether the FM or AFM configuration is
> more favourable using the runsp_lapw and runafm_lapw scripts respectively by
> changing the inst file for AFM config.
> 
> In some of the cases the AFM energy is lower compared to the FM configuration
> by 10Ryd. As suggested in the UG i usually execute the runsp_lapw after
> runafm_lapw to check whether the total energy changes. The total energy
> increases and if runsp_lapw is continued the total energy comes very close to
> the FM configuration energy.
> 
> Now i dont understand which result to trust.
> 
> I should mention that the two magnetic atoms in the system are different and i
> have allowed convergence upto 0.00001. When the magnetic atoms are identical,
> i dont get this problem.
> 
> Has anyone faced this problem, and how was it solved.
> 
> Nandan.
> 
> -- 
> ******************************************************************************
> Nandan Tandon
> Research Student
> Department of Physics,
> University of Pune     Mob:(0)9423018605
> Pune-411007                             Tel.(O)+91-20-25692678 ext 426
> MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684
> ******************************************************************************
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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