Dear all,
I am doing CDFT calculation on Ethylene Carbonate (EC) and Li-ion system. I am using following script for assigning partial negative charges to the EC and partial positive charge on Li keeping overall system charge as neutral. I put lithium atom ~2A away from the EC molecule.
echo
title "EC optimization"
memory total 4000 mb
charge 0
geometry units angstroms noautoz noautosym
O -0.58741266 0.11862798 -0.87578063
C -0.39419193 -0.03631447 0.43862913
O 0.90264924 -0.14939837 0.74715390
C 1.69985081 0.09607299 -0.43833839
C 0.67506303 -0.04499391 -1.56715815
O -1.28932223 -0.06743043 1.24524471
H 2.11777752 1.10059924 -0.36036340
H 2.49735567 -0.64323621 -0.46802647
H 0.74640495 0.72877434 -2.32861155
H 0.67984445 -1.03246273 -2.03082429
Li -1.84288538 -0.10465700 3.02813433
end
basis
* library 6-311++G**
end
driver
maxiter 1
xyz final
end
dft
iterations 1
xc b3lyp
convergence nolevelshifting
mult 2
cdft 1 10 charge -0.2
cdft 11 11 charge 0.2
end
task dft optimize
However, cDFT calculation always failed to optimize with the following error message-
CDFT failed to optimize the multipliers.
multipliers:
1 -0.0017261087
2 0.0017261087
------------------------------------------------------------------------
CDFT failed to optimize multipliers, cdft_maxiter= 50
------------------------------------------------------------------------
I also tried adding "set dft:cdft_maxiter 999" statement, but it didn't work. I run these simulations in both NWChem 6.3.2 version.
I would highly appreciate if anyone help me to figure out what is going wrong.
Thank you in advance.
Mahbub
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