units for plane wave cutoffs
Just Got Here
9:08:33 AM PDT - Fri, Apr 19th 2013
Hi all,

I am new to NWChem. I am trying to figure out how to do plane wave DFT calculations in NWChem.
In the input, inside the NWPW module section, I didn't understand from reading the documentation what units are used for the value of the CUTOFF keyword.
Anyone would care to enlighten me please?

Thank you very much.
Alfredo

Just Got Here
8:05:42 AM PDT - Mon, Apr 22nd 2013
Follow-up, to answer my own question: I found out from one of the examples from the NWPW module's documentation (Tutorial 1) that the cutoff is given in hartrees. That was one of my first guesses, but in Tutorial 4 it is stated that the cutoff is 50 Ry whereas in the given example input file the value is 30.0 which is not the expected exact one half conversion factor between Ry and hartrees. I understand that's probably just a typo but it was misleading initially.
Problem solved!

Cheers


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