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ase:jacapo:cond

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ase:jacapo:cond [2019/05/22 17:20] – kimiase:jacapo:cond [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
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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  |'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, the Pulay estimate on the self-consistent charge density,
 see Sec. 4.2 in Kresse/Furthmuller: see Sec. 4.2 in Kresse/Furthmuller:
 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/Furthmuller: to $A$ in $G^1$ in Sec. 4.2 in Kresse/Furthmuller:
 Comp. Mat. Sci. **6** (1996) p34ff 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: (外部編集)
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