But when I have used the spin polarized atoms for a non spin-polarized calculation I have found a different energy .
I have done a non spin polarized initialization using the expert mode and when comparing the results with two other calculations fm and afmI to determine the most stable magnetic state I have found it to be the afmI state with the use of the PBE functionnal. I know beforehand that , for the 3d compounds the use of the PBE functionnal leads to the non magnetic state according to all the calculations done before. But when I have used the non spin-polarized atoms for non magnetic calculation I have found the expected results. summary: The use of spin polarized and non spin-polarized atoms leads *********** to different energies -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie
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