From NWChem
Viewed 227 times, With a total of 1 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 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
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 2
Posts 473
|
|
| 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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
