ase:jacapo:cond
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| ase:jacapo:cond [2019/05/22 17:20] – kimi | ase:jacapo:cond [2019/05/22 17:27] – [Parameters] kimi | ||
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| |mixinghistory |integer |number of iterations to mix [1]| | |mixinghistory |integer |number of iterations to mix [1]| | ||
| |mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]| | |mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]| | ||
| + | |precondition |string | ||
| + | |updatecharge |string | ||
| - | precondition | + | === mixinghistory [1] === |
| - | ' | + | Number of charge residual vectors stored for generating |
| + | the Pulay estimate on the self-consistent charge density, | ||
| + | see Sec. 4.2 in Kresse/ | ||
| + | Comp. Mat. Sci. **6** (1996) p34ff.)) | ||
| - | * " | + | === mixingcoeff[2] === |
| - | i.e. q$_0$ is different from zero, see eq. 82 | + | |
| - | in Kresse/ | + | to $A$ in $G^1$ in Sec. 4.2 in Kresse/ |
| - | The value of q$_0$ is fix to give a damping of 20 | + | Comp. Mat. Sci. **6** (1996) |
| - | of the lowest q vector. | + | |
| - | * " | + | === precondition [3] === |
| - | updatecharge | + | * " |
| - | ' | + | of the lowest $q$ vector. |
| + | * "No" : $q_0$ is zero and mixing is linear (default). | ||
| - | * " | + | === updatecharge [4] === |
| - | ChargeMixing: | + | |
| - | * " | + | * " |
| - | This setting is useful when evaluating the Harris-Foulkes | + | |
| density functional | density functional | ||
| - | |||
| - | [1] Number of charge residual vectors stored for generating | ||
| - | the Pulay estimate on the self-consistent charge density, | ||
| - | see Sec. 4.2 in Kresse/ | ||
| - | Comp. Mat. Sci. **6** (1996) p34ff.)) | ||
| - | |||
| - | [2] Mixing coefficient for Pulay charge mixing, corresponding | ||
| - | to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | ||
| - | Comp. Mat. Sci. **6** (1996) p34ff | ||
ase/jacapo/cond.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1