K-point sampling
Just Got Here
6:43:44 AM PDT - Thu, Aug 29th 2013
Dear All,

I've just started to play a bit with NWChem and I am still a bit struggling with the code...

In the plane wave calculations, I use a quite dense mesh to sample the BZ - as a result the eigenvalues are not printed for all the k-points (the code gives me following: "orbital energies not printed - number of k-points is very large"). Could anybody tell me how to increase the verbosity of the output?

"Print high" command does not help...

Thanks in advance!

Vojtech

Forum Vet
10:32:49 AM PDT - Thu, Aug 29th 2013
Voitech
There is a hardwire limit of 100 k-points.
In order to bypass the limit you would to need to edit a header file and recompile.
This is what you need to do
1) cd $NWCHEM_TOP/src/nwpw
2) edit the file
nwpwlib/brillouin_zone/brillioun_common.fh
at line 7 and modify from
     parameter (pbrillmax = 100)
to
     parameter (pbrillmax = 1000)
3) recompile


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