ase:jacapo:cond
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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1