ase:jacapo:cond
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 | ||
ase:jacapo:cond [2019/05/22 17:24] – [Parameters] kimi | ase:jacapo:cond [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
---|---|---|---|
行 16: | 行 16: | ||
|mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]| | |mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]| | ||
|precondition |string | |precondition |string | ||
+ | |updatecharge |string | ||
- | updatecharge : string | + | === mixinghistory |
- | ' | + | Number of charge residual vectors stored for generating |
- | + | ||
- | * " | + | |
- | ChargeMixing: | + | |
- | + | ||
- | * " | + | |
- | This setting is useful when evaluating the Harris-Foulkes | + | |
- | density functional | + | |
- | + | ||
- | [1] Number of charge residual vectors stored for generating | + | |
the Pulay estimate on the self-consistent charge density, | the Pulay estimate on the self-consistent charge density, | ||
see Sec. 4.2 in Kresse/ | see Sec. 4.2 in Kresse/ | ||
Comp. Mat. Sci. **6** (1996) p34ff.)) | Comp. Mat. Sci. **6** (1996) p34ff.)) | ||
- | [2] Mixing coefficient for Pulay charge mixing, corresponding | + | === mixingcoeff |
+ | Mixing coefficient for Pulay charge mixing, corresponding | ||
to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | ||
Comp. Mat. Sci. **6** (1996) p34ff | Comp. Mat. Sci. **6** (1996) p34ff | ||
- | [3] | + | === precondition |
* " | * " | ||
of the lowest $q$ vector. | of the lowest $q$ vector. | ||
* " | * " | ||
+ | === updatecharge [4] === | ||
- | get_convergence(self) | + | * " |
- | return convergence settings for Dacapo | + | * " |
+ | density functional | ||
- | set_convergence(self, | + | ===== Convergence ===== |
- | set convergence criteria for stopping the dacapo calculator. | + | |
- | : | + | get_convergence(self) |
+ | set_convergence(self, | ||
- | energy : float | + | get_convergence return convergence settings |
- | set total energy change (eV) required | + | |
- | density : float | + | set_convergence |
- | set density change required | + | |
- | occupation : float | + | ==== Parameters ==== |
- | set occupation change required for stopping | + | ^argument^type^notes^ |
- | + | |energy |float |set total energy change (eV) required for stopping | |
- | maxsteps | + | |density |
- | specify maximum number of steps to take | + | |occupation |float |
- | + | |maxsteps | |
- | maxtime | + | |maxtime |
- | specify maximum number of hours to run. | + | |
Autopilot not supported here. | Autopilot not supported here. | ||
- | |||
ase/jacapo/cond.1558513466.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)