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 | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| ase:jacapo:cond [2019/05/22 17:23] – [Parameters] kimi | ase:jacapo:cond [2019/05/22 17:27] – [Parameters] kimi | ||
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| |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[2] === |
| + | 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 |
| - | * " | + | |
| - | i.e. $q_0$ is different from zero, see eq. 82 | + | * " |
| - | in Kresse/ | + | |
| - | The value of $q_0$ is fix to give a damping of 20 | + | |
| of the lowest $q$ vector. | of the lowest $q$ vector. | ||
| + | * " | ||
| - | | + | === updatecharge [4] === |
| + | |||
| + | | ||
| + | * " | ||
| + | density functional | ||
ase/jacapo/cond.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1