ase:cutoff
差分
このページの2つのバージョン間の差分を表示します。
両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
ase:cutoff [2019/05/21 19:16] – kimi | ase:cutoff [2019/05/21 19:23] – [get_dw] kimi | ||
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行 3: | 行 3: | ||
get_pw(self) | get_pw(self) | ||
return the planewave cutoff used | return the planewave cutoff used | ||
+ | print jacapo.get_pw() | ||
===== set_pw ===== | ===== set_pw ===== | ||
set_pw(self, | set_pw(self, | ||
set the planewave cutoff. | set the planewave cutoff. | ||
- | === Parameters === | + | ==== Parameters |
| pw | integer | the planewave cutoff in eV | | | pw | integer | the planewave cutoff in eV | | ||
行 17: | 行 17: | ||
get_dw(self) | get_dw(self) | ||
return the density wave cutoff | return the density wave cutoff | ||
- | set_dw(self, | + | ===== set_dw ===== |
+ | | ||
set the density wave cutoff energy. | set the density wave cutoff energy. | ||
- | :Parameters: | + | ==== Parameters |
- | + | |dw | integer| the density wave cutoff | |
- | | + | |
- | | + | |
The function checks to make sure it is not less than the | The function checks to make sure it is not less than the | ||
planewave cutoff. | planewave cutoff. | ||
- | Density_WaveCutoff describes the kinetic energy | + | Density_WaveCutoff, $E_{cut}$, |
represent a wavefunction associated with the total density, | represent a wavefunction associated with the total density, | ||
- | i.e. G-vectors for which $ert Gert^2$ $<$ | + | i.e. $\vec{G}$-vectors for which $|\vec{G}|^2<4*E_{cut} |
- | 4*Density_WaveCutoff | + | |
density (including augmentation charge and partial core | density (including augmentation charge and partial core | ||
density). If Density_WaveCutoff is equal to PlaneWaveCutoff | density). If Density_WaveCutoff is equal to PlaneWaveCutoff | ||
行 44: | 行 42: | ||
Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | ||
(default). | (default). | ||
- |
ase/cutoff.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1