I did ask this question at "Physics questions" section, perhaps i shall report this as an error, as there is disagreement between tutorial and the actual calculations (most likely resulting from my ignorance).
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2798
Could anybody help me to resolve this discrepancy? Or tell me what setup; parameters were used to give data reported in the Tutorial?
CoO orbital m. moments
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zibi
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CoO orbital m. moments
Last edited by zibi on Fri May 25, 2007 8:17 am, edited 1 time in total.
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CoO orbital m. moments
according to Dr. Marsman (who gave this tutorial), the obtained moments in this case very subtly depended on the initial spin configuration he used in INCAR (the orientation had to be given correctly from the beginning onwards). Furthermore, there are (very small) differences depending on the chosen PP.
[ Edited Fri May 25 2007, 01:59PM ]
[ Edited Fri May 25 2007, 01:59PM ]
Last edited by admin on Fri May 25, 2007 11:58 am, edited 1 time in total.