Hi all,
I was trying to find the Bandgap for BaTiO3; I used the pseudopotentials
from the quantum espresso library PBE type. But it gives an underestimated
Band Gap.
Can anyone please help me regarding that and or how to create a hybrid
pseudopotential?
Thank you
Gulshan.
Dear Pooja,
The list of atomic charges and magnetizations takes into account the values
from the spheres around the ions which do not fill the entire space. However,
the values of total and absolute magnetization are integrals over the whole
simulation cell.
In your sparse cell (6.09 Å lattice
My input script is as follows:
calculation = 'scf'
prefix = 'v3al'
outdir = './'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
ibrav = 2
celldm(1) = 11.512210722
! space_group = 225
nat = 4
ntyp = 4
ecutwfc = 60
ecutrho = 400
occupations
