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ase:jacapo:cond

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ase:jacapo:cond [2019/05/22 17:27] – [Parameters] kimiase:jacapo:cond [2019/05/22 17:31] – [convergence] kimi
行 25: 行 25:
 Comp. Mat. Sci. **6** (1996) p34ff.)) Comp. Mat. Sci. **6** (1996) p34ff.))
  
-=== mixingcoeff[2] ===+=== mixingcoeff [2] ===
  Mixing coefficient for Pulay charge mixing, corresponding  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:
行 42: 行 42:
 density functional density functional
  
 +===== Convergence =====
  
-get_convergence(self) +  get_convergence(self) 
-return convergence settings for Dacapo+  set_convergence(self, energy=1e-05, density=0.0001, occupation=0.001, maxsteps=None, maxtime=None)
  
-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 criteria for stopping the dacapo calculator.+
  
-:Parameters:+set_convergence set convergence criteria for stopping the dacapo calculator.
  
-energy float +==== Parameters ==== 
-set total energy change (eV) required for stopping +^argument^type^notes^ 
- +|energy |float  |set total energy change (eV) required for stopping  | 
-density float +|density  |float  |set density change required for stopping  | 
-set density change required for stopping +|occupation |float  |set occupation change required for stopping  | 
- +|maxsteps |integer  |specify maximum number of steps to take  | 
-occupation float +|maxtime |integer  |specify maximum number of hours to run.  |
-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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1

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