| 11:00:35 PM PDT - Thu, Jun 9th 2011 |
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Working well so far...
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Hi Bert,
Once optimized, is it now difficult to do a band structure plot? Or is that not implemented in NWChem? I saw that one can give the individual k point when asking for the energy levels (even then, I am not sure i know where to read for the energy levels at that given k -point). Here is what I used (and working):
title "GaAs"
geometry units angstroms
Ga 0.0 0.0 0
As 0.0 0.0 2.15429
end
basis
Ga library aug-cc-pvdz
As library aug-cc-pvdz
end
dft
iterations 300
end
task dft energy
NWPW
BRILLOUIN_ZONE
ZONE_NAME zone_1
KVECTOR 0.0 0.0 0.0 1.0
END
END
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