Hi,
I am doing a DFT property calculation to evaluate the Mulliken population (Property ; Mulliken ; end [...] Task DFT property). I noticed that the property module changes the convergence criteria from the defaults to make them more stringent as you can see from the following output lines :
NWChem Property Module
----------------------
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-06
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
Is there a way to override this in order to keep the default thresholds and speed up the calculation?
Thanks,
Chloe
|