11.09.2017, 17:24 +04:00 from Abderrahmane Reggad <jazai...@gmail.com>: I have
repeated the calculation using ec and cc criterion equal to 0.00001 and 0.0001
respectively and I have found the magnetic moment to be lesser with the value
of 0.0002 MB.
Maybe I missed the point in your discussion but I'd like to make some remark.
Imagine the experimental magnetic structure of a substance has a chess order:
And we start a calculation of another magnetic order, layers for example:
Then, actual magnetic interactions between moments should decrease them
mutually, and the result will be the zero moment, at least can be, it depends.
I see that structure used here is layers:
H LATTICE,NONEQUIV.ATOMS: 3 164_P-3m1
6.020859 6.020859 11.637259 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
Maybe it is worth thinking in this direction? Or you have discussed this
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