[Wien] runafm_lapw and runsp_lapw

[Nandan Tandon]

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.

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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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