dft optimization failed

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Hi,
I was doing an dft optimization today and it failed. It says " dft optimize failed". Not sure what is wrong.
Here is the input file:
echo

start molecule

permanent_dir .

title "B-2 Geometry Optimization"
charge 0

geometry units angstroms print xyz autosym
  C      -11.27863       -3.08490       -0.62459
C -11.54669 -4.17301 0.21234
C -10.05984 -2.34445 -0.53629
C -9.04694 -2.68453 0.39126
C -9.40591 -3.77937 1.26779
C -10.61929 -4.50691 1.18773
H -11.98948 -2.87432 -1.42523
H -12.42562 -4.80110 0.05177
H -9.85623 -1.63013 -1.32787
H -10.75376 -5.42696 1.75800
N -7.61682 -2.68218 -0.09150
C -7.27019 -4.09234 -0.16953
C -7.44990 -4.86295 0.99548
O -8.37451 -4.45196 1.92597
C -6.72782 -4.66655 -1.29865
C -5.93721 -5.77255 -1.09882
C -5.89514 -6.39956 0.15637
C -6.74650 -6.02421 1.17903
H -6.81207 -6.59595 2.09556
H -5.30175 -6.07211 -1.92034
H -5.20012 -7.19700 0.36216
H -6.76147 -4.16152 -2.25921
C -6.40822 -1.80469 0.02844
C -6.07081 -0.69023 0.81971
C -4.61544 -0.13777 0.94976
C -3.49171 -0.70385 0.29219
C -3.96646 -1.63839 -0.64866
C -5.28394 -2.15782 -0.74294
H -5.33243 -2.92375 -1.49838
H -3.26431 -2.08082 -1.35834
H -6.85752 -0.17851 1.37705
H -4.50796 0.75840 1.56230
C -4.26686 -8.60588 -1.53979
C -4.32310 -9.53553 -0.49470
C -3.30278 -7.59658 -1.52760
C -2.37638 -7.54196 -0.49238
C -2.34389 -8.57428 0.46357
C -3.35249 -9.52916 0.51234
H -5.00789 -8.62728 -2.33539
H -5.11878 -10.27549 -0.48251
H -3.23899 -6.87243 -2.33611
H -3.34654 -10.29989 1.27490
N -1.24765 -6.68958 -0.60753
C -0.06301 -7.47477 -0.48489
C -0.03891 -8.46794 0.51534
O -1.19869 -8.74350 1.23774
C 0.93054 -7.46750 -1.46026
C 2.03421 -8.30986 -1.32783
C 2.13151 -9.16898 -0.22863
C 1.07849 -9.27434 0.68475
H 1.10942 -10.01137 1.47929
H 2.84355 -8.24261 -2.05076
H 3.02021 -9.78197 -0.10853
H 0.85313 -6.80443 -2.31549
C -1.25661 -5.29996 -0.24417
C -2.15133 -4.72505 0.67165
C -2.12574 -3.34172 0.92851
C -1.27827 -2.50374 0.17768
C -0.33874 -3.06775 -0.66782
C -0.33740 -4.44042 -0.85520
H 0.35454 -4.83281 -1.57632
H 0.34618 -2.43692 -1.22726
H -2.89829 -5.32823 1.18243
H -2.86153 -2.92424 1.61579
C 2.94309 -4.56257 -1.29639
C 3.09777 -5.40842 -0.18619
C 3.47308 -3.29783 -1.27931
C 4.21877 -2.93694 -0.16813
C 4.54535 -3.88603 0.83002
C 3.95204 -5.10694 0.85983
H 2.34310 -4.86308 -2.14971
H 2.54412 -6.31600 -0.09008
H 3.29721 -2.58657 -2.07970
H 4.12189 -5.81235 1.66578
N 4.62152 -1.57166 0.03593
C 6.06226 -1.63393 0.47769
C 6.46305 -2.78015 1.24121
O 5.47411 -3.57369 1.79683
C 7.07308 -1.13980 -0.38002
C 8.35810 -1.75906 -0.46696
C 8.68626 -2.88278 0.29672
C 7.74045 -3.38508 1.17631
H 7.93153 -4.32905 1.68673
H 9.08536 -1.41717 -1.20509
H 9.63260 -3.40697 0.14971
H 6.84523 -0.37006 -1.11105
C 3.42540 -0.76816 0.53586
C 2.56178 -1.24301 1.57117
C 1.09573 -1.00192 1.63604
C 0.38438 -0.24084 0.67565
C 1.28589 0.30566 -0.31094
C 2.73531 0.05319 -0.38155
H 3.26709 0.38873 -1.27393
H 0.85738 0.82095 -1.17468
H 2.97303 -1.95763 2.28708
H 0.54843 -1.57516 2.38239
P -1.51230 -0.61773 0.01531
O -1.42144 -0.20223 -1.45845
end

basis
 * library 6-31G*
end

dft
 xc b3lyp
mult 1
end

task dft optimize

Hope someone can help. Thanks!

Kaihong

Forum Regular
Threads 1
Posts 190
Most likely either your SCF failed to converge or you ran out of steps in the optimization; you would have to look in the output to determine the actual cause of the failure. In either case, you could try increase the maximum number of iterations for both the SCF procedure and the geometry optimization:

dft
xc b3lyp
mult 1
maxiter 100
end

driver
maxiter 100
end

Clicked A Few Times
Threads 3
Posts 5
Thanks, it worked!


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