Dear Fabien, For LMAX2 = 5 the <n, K | n, K> = 0.999990071859 and spin expectation values: (<sx>, <sy>, <sz>) = ( 0.000201262389, 0.000201320906, 0.999325897440)
For LMAX2 = 12 the <n, K | n, K> = 0.999999992267 and spin expectation values: (<sx>, <sy>, <sz>) = ( 0.000201259308, 0.000201317825, 0.999335807763 ) Increasing the LMAX2 improves the norm but the spin stays almost unchanged even though symmetry for the system dictates (<sx>, <sy>, <sz>) = ( 0.0, 0.0, 1.0) One could argue that the values are rather fine but they are (theoretically) not from the point of view of Elliott-Yafet spin relaxation mechanism (which is proportional to 1 - <sz>). Another observation is that heavier the element (in the structure) the larger discrepancy from <sz> = 1 is observed. Best, Martin Gmitra _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
