From NWChem
Viewed 112 times, With a total of 2 Posts
|
|
|
Just Got Here
Threads 1
Posts 2
|
|
| 1:06:33 PM PDT - Mon, Jul 9th 2012 |
|
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
|
|
|
-
Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Clicked A Few Times
Threads 1
Posts 18
|
|
| 1:53:31 PM PDT - Tue, Jul 10th 2012 |
|
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
|
|
|
|
|
|
Just Got Here
Threads 1
Posts 2
|
|
| 7:05:50 AM PDT - Mon, Jul 16th 2012 |
|
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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
