ase:jacapo:cond
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| 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 17:27] – [Parameters] kimi | ase:jacapo:cond [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| 行 25: | 行 25: | ||
| Comp. Mat. Sci. **6** (1996) p34ff.)) | Comp. Mat. Sci. **6** (1996) p34ff.)) | ||
| - | === mixingcoeff[2] === | + | === mixingcoeff [2] === |
| | | ||
| to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | ||
| 行 42: | 行 42: | ||
| density functional | density functional | ||
| + | ===== Convergence ===== | ||
| - | get_convergence(self) | + | |
| - | return convergence settings for Dacapo | + | |
| - | set_convergence(self, | + | get_convergence return |
| - | set convergence | + | |
| - | : | + | set_convergence set convergence criteria for stopping the dacapo calculator. |
| - | energy | + | ==== Parameters ==== |
| - | set total energy change (eV) required for stopping | + | ^argument^type^notes^ |
| - | + | |energy | |
| - | density | + | |density |
| - | set density change required for stopping | + | |occupation |
| - | + | |maxsteps | |
| - | occupation | + | |maxtime |
| - | set occupation change required for stopping | + | |
| - | + | ||
| - | maxsteps | + | |
| - | specify maximum number of steps to take | + | |
| - | + | ||
| - | maxtime | + | |
| - | specify maximum number of hours to run. | + | |
| Autopilot not supported here. | Autopilot not supported here. | ||
| - | |||
ase/jacapo/cond.1558513665.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)