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get_pw
return the planewave cutoff used
get_pw(self)
set_pw
set_pw(self, pw)
set the planewave cutoff.
Parameters
pw | integer | the planewave cutoff in eV |
this function checks to make sure the density wave cutoff is greater than or equal to the planewave cutoff.
get_dw
get_dw(self)
return the density wave cutoff set_dw(self, dw) set the density wave cutoff energy.
:Parameters:
dw : integer
the density wave cutoff
The function checks to make sure it is not less than the planewave cutoff.
Density_WaveCutoff describes the kinetic energy neccesary to represent a wavefunction associated with the total density, i.e. G-vectors for which $ert Gert^2$ $<$ 4*Density_WaveCutoff will be used to describe the total density (including augmentation charge and partial core density). If Density_WaveCutoff is equal to PlaneWaveCutoff this implies that the total density is as soft as the wavefunctions described by the kinetic energy cutoff PlaneWaveCutoff. If a value of Density_WaveCutoff is specified (must be larger than or equal to PlaneWaveCutoff) the program will run using two grids, one for representing the wavefunction density (softgrid_dim) and one representing the total density (hardgrid_dim). If the density can be reprensented on the same grid as the wavefunction density Density_WaveCutoff can be chosen equal to PlaneWaveCutoff (default).