Hello everyone,
I am a beginner with NWChem and computational chemistry.
I am trying to do a CDFT task on a simple nitrogen molecule.
I am running into convergence issue, both the script and the output file is listed below.
Thank you in advance.
Script:
start nitrogen
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library 6-31g
end
dft
VECTORS output nitrogen.movecs
XC b3lyp
CONVERGENCE energy
CONVERGENCE density
CONVERGENCE gradient
CONVERGENCE nolevelshifting
GRID xfine
ODFT
MULT 1
CDFT 1 1 charge 1.0
end
task dft
dplot
TITLE Density
vectors nitrogen.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output nitrogen_density.cube
end
task dplot
The last few lines of the output file:
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
25: task dft
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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