25.04.2018 20:05, Kefeng wang wrote:
the FM+U calculations for CoAs. It turns out that the difference of
the total energy is about 10 eV.
...
However, the difference of the total energy of theAFM+U calculations
for CoAs Wien16.1 and Wien17.1 is almost zero.
A bit unclear...
Nevertheless, the total energy is a sum of a few components. Search the
last iteration of the two scf files, and compare one by one the
components, which of them gives the difference.
Maybe do this for both FM and AFM pairs, the difference should be clear
and should show the place where to seek further.
Best wishes,
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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