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11:01:53 AM PDT  Wed, Oct 5th 2011 

I am fairly new to NWchem, so my PI is having me rerun nwchem jobs of one of his grad students with very simple basis sets. I was given an old nwchem.nw file where the basis set for vanadium was lanl2dz_ecp.
Here is part of the original file:
basis spherical
* library 6311+g** except V
V library lanl2dz_ecp
end
ecp
V library lanl2dz_ecp
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
Here is the new file with my changes:
basis spherical
V library 631g
end
ecp
V library 631g
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
With my changes, the server refuses to even run my job. I have a feeling the problem lies in the line I've marked in bold. I have no idea what that code means, but I think it somehow corresponded to the original basis set from the old file, and needs to be changed for the simpler basis set. Where could I find information about this kind of syntax?
Thanks in advance!




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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Threads 4
Posts 597


12:52:55 PM PDT  Wed, Oct 5th 2011 

The problem lies with:
ecp
V library 631g
end
The 631g basis set is an allelectron basis set and does not have an ECP associated with it. This ECP input block will try to find an ECP, without success and the job will fail. Just remove this block.
Bert
Quote:Bock788 Oct 5th 6:01 pmI am fairly new to NWchem, so my PI is having me rerun nwchem jobs of one of his grad students with very simple basis sets. I was given an old nwchem.nw file where the basis set for vanadium was lanl2dz_ecp.
Here is part of the original file:
basis spherical
* library 6311+g** except V
V library lanl2dz_ecp
end
ecp
V library lanl2dz_ecp
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
Here is the new file with my changes:
basis spherical
V library 631g
end
ecp
V library 631g
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
With my changes, the server refuses to even run my job. I have a feeling the problem lies in the line I've marked in bold. I have no idea what that code means, but I think it somehow corresponded to the original basis set from the old file, and needs to be changed for the simpler basis set. Where could I find information about this kind of syntax?
Thanks in advance!



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