Yambo Community Forum

Posted: **Thu Nov 15, 2018 3:00 am**

Dear Daniele,

Here are the files.
Let me know if i still need to send any additional file. I did not send other files because they are too heavy.

Thanks

Nagura Jonah,
Department of Physics,
University of Ibadan, Nigeria.

Posted: **Thu Nov 15, 2018 10:15 am**

Dear Nagura,
actually if you see the QE output, the system is seen as a metal: fractional occupation charge in bands 20-22 for several k points:
e.g.:

Code: Select all

 k =-0.5366-0.5374-0.5358 (  5912 PWs)   bands (ev):
    occupation numbers
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   0.0817   0.0683   0.0085   0.0000   0.0000
     0.0000

so it seems yambo is correctly assigning a metal character.
If you know that the system should be not, inspect carefully your quantum espresso input (smearing value etc..).

Best,

Daniele

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