[Wien] The problem for atomic forces in the supercells of lanthanides compounds

[Artem Tarasov]

Dear colleagues,


thank you all for your interest in my problem. L. Marks was absolutely 
right, and it was all my silly mistake that I had forgotten to switch 
the TOT mode to FOR in case.in2 (c) when I looked at the forces in the 
supercell after the density was converged. Thanks for the help. The 
values: MMI and :CTO and: QTL, as well as the total energies of the 
cells are just fine. But only if the k-grid shift is rejected. If I 
use the 6x6 grid for the 2x2 supercell with the k-grid shift, total 
energies are slightly different as well as other quantities. I note 
that I understand the limitations of the open core approximation, but 
in my calculations of crystal electric field parameters it is an 
absolutely necessary step.


Best regards,
Artem Tarasov
Department of Solid State Electronics
Saint Petersburg University