Hey, I am trying to get a density plot of a ZnSe crystal with the following input:
title "znse mo plot restart"
restart znse-mo-cubes
memory 8192 mb
permanent_dir /scratch/evan/perm_znse-dplot
scratch_dir /scratch/evan/scratch_znse-dplot
geometry units angstroms noautoz noautosym
system crystal
lat_a 4.009
lat_b 4.009
lat_c 4.009
alpha 60
beta 60
gamma 60
end
Zn 0.0 0.0 0.0
Se 0.25 0.25 0.25
end
nwpw
ewald_rcut 3.0
ewald_ncut 8
cutoff 60
xc pbe96
lmbfgs
mult 1
dplot
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
end
end
task pspw energy
task pspw pspw_dplot
The calculation completes with no error, but there is no Gaussian cube file in the cd or in the permanent or scratch directories. I'm using version 6.6.
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