about wcut in nwpw input?
Clicked A Few Times
5:55:28 AM PST - Sun, Feb 26th 2017
Hi all,

I understand from the manual that using cutoff as one of the inputs in nwpw is the norm. However, since the cutoff (rather than ecut and wcut) instruction imposes a cutoff energy for describing the density that is only two times the one for describing the wave functions, I felt that this is not good enough, as I wanted it to be four times. Therefore, I decided to specify the following in my input file.

nwpw
simulation_cell

 boundary_conditions periodic

 lattice_vectors

  27.0 0.0 0.0

  0.0 27.0 0.0

  0.0 0.0 22.0

 ngrid 54 54 44

end

wcut 30.0

ecut 120.0

set geometry:actlist 1:61

xc pbe0

I got an error message saying 

------------------------------------------------------------------------

nwpw_input: unknown directive                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

   82:  wcut 30.0

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

Does anyone know what went wrong?

Thanks so much!

Forum Regular
11:46:13 AM PST - Mon, Feb 27th 2017
The error means that wcut is not a valid keyword. Based on the documentation, the keywords you are looking for should be wavefunction_cutoff and energy_cutoff, not wcut and ecut.

Gets Around
4:02:55 PM PDT - Fri, May 19th 2017
You can also enter two numbers with the cutoff keyword

nwpw
  cutoff 50.0 200.0     # wvfnc_cutoff  density_cutoff
end

if the second number isn't specified then the density cutoff defaults to 2 times the first number.


Forum >> NWChem's corner >> Feedback