[QE-users] Occupations while vc-relax calculation

[Mainak Ghosh]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201221/4d887e88/attachment.html>