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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 2
Posts 474
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| 10:32:49 AM PDT - Thu, Aug 29th 2013 |
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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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