PSPW dplot not producing Gaussian cube file

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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.
Edited On 3:46:53 PM PDT - Thu, Jun 16th 2016 by Egarr93

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Hi,

I guess you should name your cube file in your input. You can revise your input file according to http://www.nwchem-sw.org/index.php/DPLOT.

As my experience, if you don't set the format of your gaussian file (cube or grid). You can get an file, which contains the electron density information, with no .cube.

Hope it make sense for you.

Jason

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Yea that was the problem. Thanks.


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