[Wien] About the magnetic moment of vanadium in vanadium sulphide

[Lyudmila Dobysheva]

11.09.2017, 17:24 +04:00 from Abderrahmane Reggad <jazairdz at 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:
udududududud
dudududududu
udududududud
dudududududu

And we start a calculation of another magnetic order, layers for example:
uuuuuuuuuuuu
dddddddddddd
uuuuuuuuuuuu
dddddddddddd

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 already?

Best wishes
Lyudmila Dobysheva

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