about wcut in nwpw input?

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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!

Gets Around
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Posts 147
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.

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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.


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