Hello,
I'm attempting to optimize the geometry of a neutral closed-shell molecule using the DFT module of NWChem 6.5 on Linux x86-64. My calculation starts out well, but then NWChem exits immediately after the energy from the first DFT iteration is printed.
My input file:
<quote>
scratch_dir ...
echo
geometry
...
end
basis
H library def2-TZVP
C library def2-TZVP
N library def2-TZVP
Zn library def2-TZVP
end
dft
xc b3lyp
iterations 50
grid fine
decomp
end
title "..."
task dft optimize
</quote>
The last output from NWChem before the program exits:
<quote>
Grid_pts file = ...
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 138 Max. recs in file = 63069151
Grid integrated density: 441.802264140551
Requested integration accuracy: 0.10E-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 11.34 11339948
Stack Space remaining (MW): 13.09 13085932
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -4320.2316040849 -1.30D+04 3.80D+01 5.08D+02 5081.6
</quote>
The example input file (optimization/frequency of water) from the DFT module documentation works correctly, so I'm not sure what's going on. Any advice?
Thanks!
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