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 [3]) + 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].

[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12562.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10483.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13159.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09231.html [5] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09190.html
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