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ase:cutoff

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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.

set_dw

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, $E_{cut}$, describes the kinetic energy necessary to represent a wavefunction associated with the total density, i.e. $\vec{G}$-vectors for which $|\vec{G}|^2<4E_{cut}$ 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).

get_pw

get_pw(self)

return the planewave cutoff used

print jacapo.get_pw()

get_dw

get_dw(self)

return the density wave cutoff

ase/cutoff.txt · 最終更新: 2019/05/21 19:32 by kimi