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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
@@ 行 1: / 行 1: @@
 ====== Class methods for calculation condition ======
+===== Charge mixing method =====
+  get_charge_mixing(self)
+  set_charge_mixing(self, method='Pulay', mixinghistory=10, mixingcoeff=0.1, precondition='No', updatecharge='Yes')
+get_charge_mixing  return charge mixing parameters
+set_charge_mixing set density mixing method and parameters
+==== Parameters ====
+^argument^type^notes^
+|method |string |'Pulay' for Pulay mixing. only one supported now|
+|mixinghistory |integer |number of iterations to mix [1]|
+|mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]|
+|precondition |string  |'Yes' or 'No' [3]|
+|updatecharge |string  |'Yes' or 'No' [4]|
+=== 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/Furthmuller:
+Comp. Mat. Sci. **6** (1996) p34ff.))
+=== mixingcoeff [2] ===
+ Mixing coefficient for Pulay charge mixing, corresponding
+to $A$ in $G^1$ in Sec. 4.2 in Kresse/Furthmuller:
+Comp. Mat. Sci. **6** (1996) p34ff
+=== precondition [3] ===
+  * "Yes" : Kerker preconditiong is used, i.e. $q_0$ is different from zero, see eq. 82 in Kresse/Furthmuller: Comp. Mat. Sci. **6** (1996). The value of $q_0$ is fix to give a damping of 20
+of the lowest $q$ vector.
+  * "No" : $q_0$ is zero and mixing is linear (default).
+=== updatecharge [4] ===
+  * "Yes" : Perform charge mixing according to ChargeMixing:Method setting
+  * "No" : Freeze charge to initial value. This setting is useful when evaluating the Harris-Foulkes
+density functional
+===== Convergence =====
+  get_convergence(self)
+  set_convergence(self, energy=1e-05, density=0.0001, occupation=0.001, maxsteps=None, maxtime=None)
+get_convergence return convergence settings for Dacapo
+set_convergence set convergence criteria for stopping the dacapo calculator.
+==== Parameters ====
+^argument^type^notes^
+|energy |float  |set total energy change (eV) required for stopping  |
+|density  |float  |set density change required for stopping  |
+|occupation |float  |set occupation change required for stopping  |
+|maxsteps |integer  |specify maximum number of steps to take  |
+|maxtime |integer  |specify maximum number of hours to run.  |
+Autopilot not supported here.

ase/jacapo/cond.1558512711.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)