ase:jacapo:cond
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ase:jacapo:cond [2019/05/22 17:11] – 作成 kimi | ase:jacapo:cond [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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====== Class methods for calculation condition ====== | ====== Class methods for calculation condition ====== | ||
+ | ===== Charge mixing method ===== | ||
+ | |||
+ | get_charge_mixing(self) | ||
+ | set_charge_mixing(self, | ||
+ | |||
+ | |||
+ | get_charge_mixing | ||
+ | |||
+ | set_charge_mixing set density mixing method and parameters | ||
+ | |||
+ | ==== Parameters ==== | ||
+ | ^argument^type^notes^ | ||
+ | |method |string |' | ||
+ | |mixinghistory |integer |number of iterations to mix [1]| | ||
+ | |mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]| | ||
+ | |precondition |string | ||
+ | |updatecharge |string | ||
+ | |||
+ | |||
+ | === 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] === | ||
+ | | ||
+ | to $A$ in $G^1$ in Sec. 4.2 in Kresse/ | ||
+ | Comp. Mat. Sci. **6** (1996) p34ff | ||
+ | |||
+ | === precondition [3] === | ||
+ | |||
+ | * " | ||
+ | of the lowest $q$ vector. | ||
+ | * " | ||
+ | |||
+ | === updatecharge [4] === | ||
+ | |||
+ | * " | ||
+ | * " | ||
+ | density functional | ||
+ | |||
+ | ===== Convergence ===== | ||
+ | |||
+ | get_convergence(self) | ||
+ | set_convergence(self, | ||
+ | |||
+ | get_convergence return convergence settings for Dacapo | ||
+ | |||
+ | set_convergence set convergence criteria for stopping the dacapo calculator. | ||
+ | |||
+ | ==== Parameters ==== | ||
+ | ^argument^type^notes^ | ||
+ | |energy |float | ||
+ | |density | ||
+ | |occupation |float | ||
+ | |maxsteps |integer | ||
+ | |maxtime |integer | ||
+ | |||
+ | Autopilot not supported here. | ||
ase/jacapo/cond.1558512711.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)