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

[Prasenjit Ghosh]

Dear Sonu,

QE is not predicting anything at all.....at least for the input you
have given. The code is stopping with the error message.

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

You should uncomment the following lines in your input files

     occupations = 'smearing',
     degauss = 0.005D0,
     smearing='gaussian',
     nspin=2,

As for the question whether the calculations will predict your system
to be metallic or not depends on other factors, like you should test
the pseudopotentials you are increasing.......moreover in DFT usually
band gaps are notoriously underestimated.....so you may not get close
to the experimental value....however it should in principle predict
the correct trends

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
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Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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