Different number of steps for the same job


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Pierre-Antoine
I had a look at the code and I think that you might have stumbled in a bug in the way the NWChem DFTmodule passes the 2-electron integral threshold.
A way to circumvent this bug is add the following line to the dft block

tolerances tight

That is

dft
 xc b3lyp
 iterations 500
 semidirect memsize 2900000 filesize 2400000
 convergence energy 1d-9
 tolerances tight
end


Please let me know if this gets the desired effect (that is to turn off file compression for the 2-el. integrals -- if I have understood you correctly).

Cheers, Edo