[Wien] Energy comparison

[Peter Blaha]

Dear WIEN2k community,
> To optimize the internal coordinates by minimizing the forces it 
> should not do it with SOC.

You can even switch on SO selectively for atoms, who do not have forces, 
and switch it off for atoms with free positions.


> Now my question is; I want to compare a system with ferromagnetic and 
> antiferromagnetic to see which one is more stable. Can I do it after I 
> incorporate SOC?

Yes of course. Please use identical parameters when comparing the 
energies. In particular the Emax in case.in1 affects E-tot and should be 
chosen as high as possible and probably checked by comparing the results 
for 2 different Emax.

In addition, if you have p-semicore states of heavy elements, RLOs are 
beneficial to get better E-tot convergence.

Regards


> Saludos
>
> Pablo
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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