The problem is that I want to know if it's possible to get a such
value of 0.05 MB for atomic magnetic moment for the AFM state of
vanadium sulphide in NiAs structure.
Correct me if I'm wrong, but I believe you are saying that you opened
the case.scf file in a text editor or did a "grep -e :MMTOT -e :MMI -e
:MMINT *.scf", then got the values from the last ITERATION. The :MMIn
being the total spin magnetic moment [1,2].
The :MMIn for the V atoms having 0.05 μB or -0.05 μB. The :MMTOT, :MMIn
for the S atoms, and :MMINT are 0 μB.
Thus, you have some like:
0 (for :MMTOT) = [0.05 μB * multiplicity + -0.05 μB * multiplicity] (for
:MMIn of V atoms; this showing the canceling moments of an AFM
configuration ) + 0 (for :MMIn of S atoms) + 0 (for :MMINT)
what was your charge convergence criterion ?
In addition to needing know what was used for -cc, maybe they would also
need to know how :MMIn behaved in the last several iterations like in
the posts [4,5].
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