TPSS-D3 optimization not converging


Just Got Here
Hi,

My TPSS-D3 calculation (of two water molecules) is running for a day, but it's still not converging.



echo

start molecule

title "water"
charge 0

geometry units angstroms print xyz autosym
  O       -3.75300       -1.11000       -0.06100
H -2.90200 -0.61700 0.06000
H -4.26400 -0.92900 0.76700
O -4.58700 2.05000 0.40100
H -3.75400 1.79600 0.87300
H -4.37900 1.92000 -0.55800
end

basis
 * library 6-311++G(3df,3pd)
end

dft
 xc xtpss03 ctpss03
mult 1
direct
disp vdw 3
end

task dft optimize
task dft freq numerical




For some reason, I am still stuck at the first SCF

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 89.7
@ 1 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 113.0
@ 1 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 113.0

but my calculation is still running.

Any suggestion on how to solve this problem?

Forum Vet
Lost plato,
You are getting zero gradients. I believe your NWChem installation has some issues
(since I am not able to reproduce this failure)
Have you tried to run the same system with a different functional?

Just Got Here
When I do only optimization with tpss (without task dft freq numerical), my calculation finished, but I got only 1 SCF:

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 775.9
@ 1 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 964.0
@ 1 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 964.0

The same thing with b3lyp instead of tpss (without freq):

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 63.7
@ 1 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 81.5
@ 1 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 81.5

I will try to install it again.
Thanks


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