The following input deck (skipping the DOS calculation) generates a cube file for me that is non-zero:
echo
start
geometry center noautosym noautoz nocenter
system crystal
lat_a 4.0784
lat_b 4.0784
lat_c 4.0784
alpha 90.0
beta 90.0
gamma 90.0
end
Au 0.0 0.0 0.0
Au 0.5 0.5 0.0
Au 0.5 0.0 0.5
Au 0.0 0.5 0.5
end
nwpw
xc b3lyp
end
task band energy
nwpw
band_dplot
vectors Auvirtual.movecs
orbital density 22 1 Auvirtualhomo.cube
end
end
task band band_dplot
Bert
Quote: Aug 31st 8:11 pmHi,
I am trying to plot the homo orbital for bulk gold. I first performed an energy and used the resulting vectors with band_dplot, but the output cube file only contains null density values. Am I doing something wrong? Here's my input file :
echo
start
geometry center noautosym noautoz nocenter
system crystal
lat_a 4.0784
lat_b 4.0784
lat_c 4.0784
alpha 90.0
beta 90.0
gamma 90.0
end
Au 0.0 0.0 0.0
Au 0.5 0.5 0.0
Au 0.5 0.0 0.5
Au 0.0 0.5 0.5
end
nwpw
xc b3lyp
end
task band energy
nwpw
virtual 14
dos-grid 11 11 11
end
task band dos
nwpw
band_dplot
vectors Auvirtual.movecs
orbital density 22 1 Auvirtualhomo.cube
end
end
task band band_dplot
Thanks in advance |