| 1:37:23 PM PDT - Wed, Oct 8th 2014 |
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Hi all, I noticed that, when compared to the *other* programs, I am getting much more problems in converging the geometry with NWCHem. As a general rule, displacement converges below tolerance but gradient never does. Provided I am talking about rather flexible system with adsorbate in it, it should still be possible to converge. So I have an example below that follows the same pattern: converged displacement, not converged gradient, runs out of cycles. I was wondering if somebody could provide me with a way to tackle this problem
On a separate note, are there density functionals in PSPW that can account for dispersion correction? I tried xc ssb-d but that instead used local density approximation so I don't think it's adopted for PSPW. The manual online is conflicting, in NPWP portion it specifies only few functionals but then in the other place it says that *all* functionals were adopted for NPWP
thanks
Jonas
PSPW
cutoff 50.0
mult 1
xc pbe96
DFT
lmbfgs
end
driver
maxiter 200
REDOAUTOZ
EPREC 1e-7
end
task pspw optimize
task pspw freq
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