Dear all,
I'm trying to calculate band structure of ZnO system with nwpw.
The calculation ended well but I couldn't obtain expected energy of it.
My input generated nearly same band structure feature with reference ZnO system but the energy is shifted toward high level. (ref HOMO: neary zero, my HOMO: almost +7..)
Could you tell me what the wrong part of my input file is?
Or... I also wonder if this case is the problem of pseudopotential.
echo
title "ZnO bulk"
memory 5000 mb
permanent_dir ./
scratch_dir ./
start ZnO
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 3.2494
lat_b 3.2494
lat_c 5.2038
alpha 90.0
beta 90.0
gamma 120.0
end
Zn 0.0000 0.0000 0.0000
Zn 0.6666 0.3333 0.5000
O 0.0000 0.0000 0.3819
O 0.6666 0.3333 0.8819
end
nwpw
ewald_rcut 3.0
ewald_ncut 8
lmbfgs
xc slater vwn_5
np_dimensions -1 -1 4
monkhorst-pack 3 3 3
end
task band energy
nwpw
virtual 40
brillouin_zone
zone_name ZnOzone
kvector 0.000 0.000 0.500
kvector 0.500 0.000 0.500
kvector 0.500 0.000 0.000
kvector 0.000 0.000 0.000
kvector 0.000 0.000 0.500
kvector 0.333 0.333 0.500
kvector 0.333 0.333 0.000
kvector 0.000 0.000 0.000
end
zone_structure_name ZnOzone
end
task band structure
thank you for the help
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