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

[Abderrahmane Reggad]

Hi Gerhard

1- The charge criterion was 0.001 e
2- I didn't started from a converged PBE calculation
3- The amount of exact exchange use leads for results consistent with
experiment for the other 4 compounds.
5- Geometrical optimization leads to AFM 1 to be the most stable
6- i found only experimental study to predict the paramagnetic state


I hope I answer well your question

Best regards and many thanks
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