units of cutoff in nwpw code

[dr g]

Hello, I am learning to use mwchem as my first computational code.

I ran the S2 example in the nwpw module.

      density cutoff= 30.000  fft= 50x 50x 50(    31335 waves    31335 per task)

      wavefnc cutoff= 15.000  fft= 50x 50x 50(    11060 waves    11060 per task)

      Ewald summation: cut radius=    6.37  and  1

 

From the input and output, it is clear that the wavefunction cutoff is 15.0 and the density is automatically set to twice that (from the manual).

I would like to confirm that the unit of the cutoff is a.u. So 15 a.u. for the wavefunction.

    15 a.u = 408.17 eV = 7.5 Ry right?

[Eric Bylaska]

30Ry  not 7.5 Ry

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From: nwchem...@googlegroups.com <nwchem...@googlegroups.com> on behalf of dr g <drgl...@gmail.com>
Sent: Friday, January 15, 2021 1:32:38 PM
To: NWChem Forum <nwchem...@googlegroups.com>
Subject: [nwchem-forum] units of cutoff in nwpw code

 

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[dr g]

Oh yes! Thank you.