The input deck below works fine for me:
title "GaAs"
geometry units angstroms
Ga 0.0 0.0 -1.5
As 0.0 0.0 1.5
end
basis
Ga library aug-cc-pvdz
As library aug-cc-pvdz
end
dft
iterations 300
end
task dft optimize
The first DFT converges in 29 steps. The geometry optimization converges in 7 steps to a bond length of 2.15429 Angstrom.
If you cannot reproduce this I wonder if something is up with your binary.
Bert
Quote: Jun 6th 6:14 amHi Bert and Niri,
thanks for your quick replays. I reply to each below in detail. Additionally, do you know any way in NWChem to access 1) the band occupation numbers (ie, to change them at will) and 2) to calculate dipole transition moments (ie, <km|x,y,z|k'n> or momentum operator transitions)? Even to have the wave functions numerically could help by doing the dipole elements with quadrature (though not so accurately).
For Bert:
I went to 2 Angstr for the bond length. I tried some aug-cc-pvdz. Not much success. Could you suggest a suitable basis set for GaAs? At this point, I would be happy to see a converged calculation (ground state energy) at a given bond length (say 2 Angstrom).
For Niri:
A molecular calculation is wanted. As you can see above, I am missing some good basis set for GaAs. Basically, i would like to see a converged energy calculation at fixed bond length.
Thank you! |