[Pw_forum] Doubt: number of Kohn-Sham states and magnetization

[Antonio]

Dear QE's users.

I've got a doubt about two points:

1) I'm studying a system containing 284 electrons. So, how is found the
number of Kohn-Sham states equal to 170, before the first SCF iteraction
begin (input and output files in attached)?

2) My system contains a vacancy defect. There is a carbon atom with two
dangling bonding and two nonbonding electrons, nominaly. So, how could I
interpret the total and absolut magnetization equato to 0.50 and 0.98 Bohr
mag/cell, respectivelly?

Thanks in advance!

-- 
Antônio M. Da Silva Jr. (PhD student)
Nucleus of studies in computational chemistry (NEQC)
Department of Chemistry
Federal *University of Juiz de Fora* (UFJF) - Brazil
http://lattes.cnpq.br/0895213089855328
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