From NWChem
Viewed 2190 times, With a total of 3 Posts
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Just Got Here
Threads 1
Posts 2
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| 1:06:33 PM PDT - Mon, Jul 9th 2012 |
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We're running NWCHEM 6.1 on a 64-bit Linux RHEL5 system.
I have a user whose calculation stops with multiple occurrences of the error
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
133: task dft freq
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
I have no idea what this means.
The input that produces this is available at
http://www.crc.nd.edu/~msuhovec/files/fc2_plus10.nw
The full output is available at
http://www.crc.nd.edu/~msuhovec/files/fc2_plus10.job.o440490
Any help much appreciated
Mark Suhovecky
HPC System Administrator
Center for Research Computing
University of Notre Dame
suhovecky@nd.edu
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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 1:53:31 PM PDT - Tue, Jul 10th 2012 |
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Hi Mark,
I think the problem you are hitting is due to the fact that the Hessian code does not have the constrained DFT terms implemented. So when the CPHF code checks that the orbitals you are giving it are solutions to the Kohn-Sham equations that test fails. If you want to you can still do a frequency calculation but you have to use numerical frequencies. I have listed a simple example of such a calculation below:
geometry
o 0.0 0.0 0.0
h 0.0 0.0 2.0
end
basis
* library 6-31g**
end
dft
xc b3lyp
odft
mult 2
iterations 100
cdft 1 1 charge -1
end
driver
maxiter 100
end
task dft optimize
task dft freq numerical
I hope this helps,
Huub
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Just Got Here
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Posts 2
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| 7:05:50 AM PDT - Mon, Jul 16th 2012 |
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Huub-
The user tried this- and it worked!
Thanks so much for your help,
Mark
Mark Suhovecky
HPC System Administrator
Center for Research Computing
University of Notre Dame
suhovecky@nd.edu
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Just Got Here
Threads 0
Posts 1
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| 1:08:24 PM PDT - Thu, Oct 15th 2015 |
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I'm using NWChem 6.5 to run molecular properties calculations (I'm more interested in response).
I got a similar problem than Mark had, but in my case the output message was
--------------------------------------------------------------------------
SCF residual: 4.755368962564806E-002
------------------------------------------------------------------------
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
46: task dft property
------------------------------------------------------------------------
The input that produces this is
start dplot_w1_2.4954
permanent_dir ./
scratch_dir ./
geometry nocenter noautoz noautosym
O 0.00000000 0.00000000 0.00000000
H -0.36883624 0.79528131 0.39293982
H -0.36714416 -0.71845082 0.52149486
bqO 3.45970300 0.00000000 0.05516905
bqH 2.49539000 0.00000000 0.00000000
bqH 3.75249180 -0.09105210 -0.85339719
end
basis
H library aug-cc-pvtz
bqH library H aug-cc-pvtz
O library aug-cc-pvtz
bqO library O aug-cc-pvtz
end
dplot
TITLE DENSITY
vectors firstW1g.bsse.movecs
LimitXYZ
-5.0 10.0 90
-5.0 5.0 90
-5.0 5.0 90
spin total
gaussian
output dens_w1.cube
end
task dplot
dft
xc b3lyp
vectors input firstW1g.bsse.movecs
noscf
end
task dft
property
dipole
response
vectors firstW1g.bsse.movecs
end
task dft property
Thanks in advance for any help.
Sara Gómez
Purdue University Student
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