Hi,
I just started to learn NWChem and tried out this example form http://nwchemgit.github.io/index.php/Release66:DPLOT:
start n2
geometry
n 0 0 0.53879155
n 0 0 -0.53879155
end
basis; n library cc-pvdz;end
scf
vectors output n2.movecs
end
dplot
TITLE HOMO
vectors n2.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output chargedensity.cube
end
task scf
task dplot
However the cube file that I got contains only zeros for the grid data. I am running NWChem on a fedora 24 workstation with mpirun -np 1 nwchem_openmpi nitrogen.nw
Cube file generated by NWChem
HOMO
2 -5.669180 -5.669180 -5.669180
11 1.133836 0.000000 0.000000
11 0.000000 1.133836 0.000000
11 0.000000 0.000000 1.133836
7 7.000000 0.000000 0.000000 1.018168
7 7.000000 0.000000 0.000000 -1.018168
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...
and this is the stdout:
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -5.66918 5.66918 10
Y -5.66918 5.66918 10
Z -5.66918 5.66918 10
Total number of grid points = 1331
1-st set of MOs : n2.movecs
Output is written to : chargedensity.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using all orbitals
The density is computed on the specified grid
max element 0.0000000000000000
Sum of elements = 0.00000
Integration volume = 1.45764
Integrated Charge = 0.00000
Could someone tell me what is going wrong here? Thanks!
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