Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume
that the system is an insulator, so that it does not search any Fermi energy.
That keyword is somewhat clashing with the “degauss” and “smearing” keywords.
Do not know exactly what the code does in this case, but
Dear all,
I have a question about symmetry and ibrav.
I have used BURAI to generate an input file for a vc-relax calculation.
It got ibrav =1 (cubic), which I also expected. Everything went fine and the
calculation got started and running.
After a week or so, I decided to check the latest
Hi.
I am trying to run nscf calculation of InAs monolayer slab but it is
showing that "
Error in routine c_bands (1):
too many bands are not converged"
Here is my input file for nscf
calculation = "nscf"
max_seconds = 8.64000e+04
prefix = 'InAs.fixed.mono',
Hellostartingpot for nscf calculation should be set to 'file' or just left unspecifiedIl 15 set 2018 7:59 PM, Mirwaiz Rahaman ha scritto:Hi.I am trying to run nscf calculation of InAs monolayer slab but it is showing that " Error in routine c_bands (1): too many bands are not
