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ase:jacapo:cond

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--- ase:jacapo:cond [2019/05/22 17:20] – kimi
+++ ase:jacapo:cond [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 15: / 行 15: @@
 |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]|
-precondition : string
+=== mixinghistory [1] ===
-'Yes' or 'No'
+Number of charge residual vectors stored for generating
-* "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 : string
-'Yes' or 'No'
-* "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
-[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.))
-[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/Furthmuller:
 Comp. Mat. Sci. **6** (1996) p34ff
+=== precondition [3] ===
-get_convergence(self)
+  * "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
-return convergence settings for Dacapo
+of the lowest $q$ vector.
+  * "No" : $q_0$ is zero and mixing is linear (default).
-set_convergence(self, energy=1e-05, density=0.0001, occupation=0.001, maxsteps=None, maxtime=None)
+=== updatecharge [4] ===
-set convergence criteria for stopping the dacapo calculator.
-:Parameters:
+  * "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
-energy : float
+===== Convergence =====
-set total energy change (eV) required for stopping
-density : float
+  get_convergence(self)
-set density change required for stopping
+  set_convergence(self, energy=1e-05, density=0.0001, occupation=0.001, maxsteps=None, maxtime=None)
-occupation : float
+get_convergence return convergence settings for Dacapo
-set occupation change required for stopping
-maxsteps : integer
+set_convergence set convergence criteria for stopping the dacapo calculator.
-specify maximum number of steps to take
-maxtime : integer
+==== Parameters ====
-specify maximum number of hours to run.
+^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.  |
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ase/jacapo/cond.1558513203.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)