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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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