From NWChem
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Threads 3
Posts 11
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| 9:27:55 AM PST - Fri, Feb 10th 2012 |
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Hi,
I do not converge COSMO calculation. Could you be so kind to help me?
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
C -0.60565725 1.25747713 0
C -1.39183577 0.104224 0
C -0.78617852 -1.15325313 0
C 0.60565725 -1.25747713 0
C 1.39183577 -0.104224 0
C 0.78617852 1.15325313 0
H -1.0766783 2.23541955 0
H -2.47426927 0.18527902 0
H -1.39759097 -2.05014053 0
H 1.0766783 -2.23541955 0
H 2.47426927 -0.18527902 0
H 1.39759097 2.05014053 0
end
basis cartesian
* library aug-cc-pvdz
end
dft
CONVERGENCE density 1e-6
xc pbe0
end
cosmo
dielec 78.4
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 331
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| 11:19:08 AM PST - Fri, Feb 10th 2012 |
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Per documentation: http://www.nwchem-sw.org/index.php/Release61:Density_Functional_Theory_for_Molecules#ITERA...
Quote:P99 Feb 10th 4:27 pmHi,
I do not converge COSMO calculation. Could you be so kind to help me?
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
C -0.60565725 1.25747713 0
C -1.39183577 0.104224 0
C -0.78617852 -1.15325313 0
C 0.60565725 -1.25747713 0
C 1.39183577 -0.104224 0
C 0.78617852 1.15325313 0
H -1.0766783 2.23541955 0
H -2.47426927 0.18527902 0
H -1.39759097 -2.05014053 0
H 1.0766783 -2.23541955 0
H 2.47426927 -0.18527902 0
H 1.39759097 2.05014053 0
end
basis cartesian
* library aug-cc-pvdz
end
dft
CONVERGENCE density 1e-6
xc pbe0
end
cosmo
dielec 78.4
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Gets Around
Threads 1
Posts 64
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| 12:21:36 PM PST - Fri, Feb 10th 2012 |
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switch to spherical basis set because of linear dependence
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P99,
I strongly recommend you to switch from cartesian to spherical basis in your input,
since you have a few linear dependencies causing numerical problem.
Once you switch to spherical, the dependencies are gone, and the convergence is much smoother.
In other words, the basis set input lines should be
basis spherical
* library aug-cc-pvdz
end
Cheers, Edo
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Threads 3
Posts 11
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| 11:22:40 PM PST - Sun, Feb 12th 2012 |
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| Unfortunately, neither an increase the number of iterations (up 500) nor a spherical basis are not help.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 331
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| 11:32:16 AM PST - Mon, Feb 13th 2012 |
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The following input deck will converge without any problems, using an SCF as a starting guess for the DFT, and setting "tolerances tight" to avoid more loose integral and matrix element calculations during the early iterations of DFT.
Bert
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
C -0.60565725 1.25747713 0
C -1.39183577 0.104224 0
C -0.78617852 -1.15325313 0
C 0.60565725 -1.25747713 0
C 1.39183577 -0.104224 0
C 0.78617852 1.15325313 0
H -1.0766783 2.23541955 0
H -2.47426927 0.18527902 0
H -1.39759097 -2.05014053 0
H 1.0766783 -2.23541955 0
H 2.47426927 -0.18527902 0
H 1.39759097 2.05014053 0
end
basis spherical
* library aug-cc-pvdz
end
scf
vectors output nw.movecs
end
task scf
dft
tolerances tight
CONVERGENCE density 1e-6
xc pbe0
vectors input nw.movecs
end
cosmo
dielec 78.4
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
Quote:P99 Feb 13th 6:22 amUnfortunately, neither an increase the number of iterations (up 500) nor a spherical basis are not help. |
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Clicked A Few Times
Threads 3
Posts 11
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| 2:32:29 AM PST - Wed, Feb 15th 2012 |
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Quote:Bert Feb 13th 6:32 pmThe following input deck will converge without any problems, using an SCF as a starting guess for the DFT, and setting "tolerances tight" to avoid more loose integral and matrix element calculations during the early iterations of DFT.
Really this code converges in DFT, and ... then crashes. It would be nice to have the solution of the task, but not the convergence of the DFT per se. The convergence of the DFT requires a spherical basis, the calculation of charges requires a cartesian. As a result, we have not solution.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 331
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| 6:18:28 PM PST - Wed, Feb 15th 2012 |
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There seems to be something going on in the DFT when it users high symmetry. Will are going to use your test case to resolve the issue. A couple of solutions in the mean time:
1. Turn off symmetry by specifying noautosym in the geometry block, i.e. "geometry noautosym". This will get your calculation to converge at the DFT level with NWChem 6.0.
2. Install the brand new NWChem 6.1. With this code you can get ESP charges with spherical basis sets.
3. Install the brand new NWChem 6.1 with a better convergence algorithm by specifying the cgmin keyword in the dft block. Now you can still use the cartesian basis if you want.
Bert
[QUOTE=P99 Feb 15th 9:32 am][QUOTE=Bert Feb 13th 6:32 pm]The following input deck will converge without any problems, using an SCF as a starting guess for the DFT, and setting "tolerances tight" to avoid more loose integral and matrix element calculations during the early iterations of DFT.
Really this code converges in DFT, and ... then crashes. It would be nice to have the solution of the task, but not the convergence of the DFT per se. The convergence of the DFT requires a spherical basis, the calculation of charges requires a cartesian. As a result, we have not solution.
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Clicked A Few Times
Threads 3
Posts 11
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