> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:
I don't know the details, but for me it seems very unlikely, that the
calculations are ok with these moments .....
Details are important.
Once I had a study with an idea of the magnetic moment dependence on the
environment. You can see result for a system with a ferromagnetic and a
nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
:MMI001: in 1= 2.69759
:MMI002: in 2= 2.60331
:MMI003: in 3=-0.02591 NM
:MMI004: in 4=-0.01019 NM
:MMI005: in 5= 1.12279
:MMI006: in 6= 0.34180
:MMI007: in 7=-0.05635 <---!
:MMI008: in 8=-0.07717 <---!
The same structure and lattice parameter and another NM element:
:MMI001: in 1= 2.21855
:MMI002: in 2= 2.07591
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093
:MMI006: in 6=-0.08633 <---!
:MMI007: in 7=-0.44927
:MMI008: in 8=-0.74394
Best regards
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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