[QE-users] Occupations while vc-relax calculation

[Giuseppe Mattioli]

Dear unknown user (please sign always your posts with name and affiliation)

Yes, you do. A metal has intrinsically partial occupation of bands.  
The calculation will likely not converge if you treat a metal like an  
insulator.
HTH
Giuseppe

Quoting Mainak Ghosh <mainakghosh555555 at gmail.com>:

> Hi,
>    while 'vc-relax' calculation for a metal do i have to use
> occupations,smearing and degauss ? As we know that occupation is used for
> calculating the fermi energy accurately, but for 'vc-relax' we find lowest
> total energy of the unit cell.
>    Please, correct me if needed.
>    Thanks in advanced



GIUSEPPE MATTIOLI
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