On 24/07/2024 11:46, Bhargab Kakati wrote:
there is a big difference between the Fermi energy computed from
scf and nscf.
neither is the true Fermi energy. The scf calculation is performed with
no smearing/tetrahedra and no Fermi energy is computed (what the nscf
calculation reports is the top
Hi
I am trying to plot phonon band dispersion displacement vectors associated to
each atom in my system. I have done ph.x part of calculation and I have
pattern.xx.xml files for each q-point. I am trying to understand the file
format so that I can visualize the directions of displacement vector
help
>understanding this would be much appreciated.
>
>Regards,
>
>Bhargab Kakati
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Dear QE users,
I am trying to find out the bandstructure of a semiconductor and noticed
that there is a big difference between the Ferrmi energy computed from
scf and nscf. If I consider the fermi energy from scf then the
semiconductor becomes p-type and if I consider nscf fermi energy it will
