[Wien] Re : LSTART Error

mostefa djermouni djermouni_mostefa at yahoo.fr
Sat Sep 15 16:28:47 CEST 2012

Dear Prof. Peter Blaha sir,

Thank you very much for your response. But there are two points necessary to understanding:
1/ How can I know if an ion of my system wants to be divalent or trivalent after SCF cycle ?

2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's rule with the different configurations for Co+3 "Low-spin, Intermediate-spin and High-spin", How can I do this with 7 electrons. 

Looking forward to your response.

Best regards.

Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
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