From NWChem
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Posts 6
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| 12:14:27 PM PDT - Thu, Mar 29th 2012 |
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Hey All,
I'm new to computational chemistry in general, and NWChem in particular, so I would really appreciate any help/explanation with this error and how to proceed! I've posted the input and excerpts from the output file. I killed the job before it finished because I've been having this problem consistently.
Input:
echo
start molecule
title "imide"
charge 0
geometry units angstroms print xyz autosym noautoz
C 1.599748 -0.446301 -0.001404
C 0.720226 0.632008 -0.007068
C -0.720251 0.631984 -0.006908
C -1.599736 -0.446351 -0.000700
C 1.307492 -1.893255 0.005910
C -1.307434 -1.893291 0.007268
N 0.000037 -2.380608 0.009392
C 2.972337 -0.044555 -0.003498
C 3.137575 1.305552 -0.010945
S 1.616880 2.138796 -0.015252
C -2.972340 -0.044652 -0.002928
C -3.137623 1.305446 -0.010823
S -1.616957 2.138743 -0.014893
H 3.776811 -0.767511 0.000378
H 4.058488 1.871243 -0.014193
H -3.776789 -0.767634 0.001190
H -4.058556 1.871105 -0.014231
O 2.217089 -2.714440 0.010880
H 0.000055 -3.396828 0.014434
O -2.217004 -2.714512 0.011160
end
basis spherical
* library aug-cc-PVDZ
end
dft
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.250000 cam_alpha 0.0 cam_beta 1.0
direct
iterations 500
end
task dft energy
Excerpts from output:
"WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.26478E-06
Largest S eigenvalue : 7.40825E-06
!! The overlap matrix has 7 vectors deemed linearly dependent with
eigenvalues:
2.26D-06 2.90D-06 4.85D-06 5.08D-06 6.87D-06 6.92D-06 7.41D-06"
"WARNING: error on integrated density = 0.24D-03
greater than required accuracy of 0.10D-05"
Thank you!
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 598
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| 1:41:57 PM PDT - Mon, Apr 9th 2012 |
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That NWChem found linear dependencies is perfectly normal. They are removed from the calculation to provide better convergence.
Being off in the integrated density suggests a not so good starting guess. This should get better once 1) DFT gets closer to convergence, and 2) when DFT optimize gets closer to the real optimal geometry.
Bert
Quote:Roo464 Mar 29th 7:14 pmHey All,
I'm new to computational chemistry in general, and NWChem in particular, so I would really appreciate any help/explanation with this error and how to proceed! I've posted the input and excerpts from the output file. I killed the job before it finished because I've been having this problem consistently.
Input:
echo
start molecule
title "imide"
charge 0
geometry units angstroms print xyz autosym noautoz
C 1.599748 -0.446301 -0.001404
C 0.720226 0.632008 -0.007068
C -0.720251 0.631984 -0.006908
C -1.599736 -0.446351 -0.000700
C 1.307492 -1.893255 0.005910
C -1.307434 -1.893291 0.007268
N 0.000037 -2.380608 0.009392
C 2.972337 -0.044555 -0.003498
C 3.137575 1.305552 -0.010945
S 1.616880 2.138796 -0.015252
C -2.972340 -0.044652 -0.002928
C -3.137623 1.305446 -0.010823
S -1.616957 2.138743 -0.014893
H 3.776811 -0.767511 0.000378
H 4.058488 1.871243 -0.014193
H -3.776789 -0.767634 0.001190
H -4.058556 1.871105 -0.014231
O 2.217089 -2.714440 0.010880
H 0.000055 -3.396828 0.014434
O -2.217004 -2.714512 0.011160
end
basis spherical
* library aug-cc-PVDZ
end
dft
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.250000 cam_alpha 0.0 cam_beta 1.0
direct
iterations 500
end
task dft energy
Excerpts from output:
"WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.26478E-06
Largest S eigenvalue : 7.40825E-06
!! The overlap matrix has 7 vectors deemed linearly dependent with
eigenvalues:
2.26D-06 2.90D-06 4.85D-06 5.08D-06 6.87D-06 6.92D-06 7.41D-06"
"WARNING: error on integrated density = 0.24D-03
greater than required accuracy of 0.10D-05"
Thank you! |
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