[Pw_forum] odd # of electrons in primitive cell => metal ?

[sonu kumar]

Dear Prof. Eyvaz and Prasenjit,

Thank you for your reply.

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>As you have an oxide it is not so surprising.  As an example I remember B1
NiO
>or FeO,You should apply,  at least,   LDA+U to get more correct bands (see
>/examples/example25). Yamboo or GW+Wannier might be another tools to fix
the
>problem.

I also want to do phonons calculations....can i use LDA+U or   Yamboo or
GW+Wannier
for this also.? or any other option?


Also from physics point of view if i have an odd no. of electrons in
primitive cell,
then my system should be metallic, but actually it insulator...why is it so?
.

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>If your system has odd no. of electrons, you should do a spin
>polarized calculation with some smearing.

will try whether can i get insulating nature?

############################################################

with kind regards,

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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