exercises:common:sgcp
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exercises:common:sgcp [2025/06/19 02:33] – jglan | exercises:common:sgcp [2025/06/19 02:54] (current) – [2. Comparison with CPMD and BOMD] jglan | ||
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| Feature | | Feature | ||
- | | SCF at each step | + | | SCF at each step | No | Yes | Partially (predictor-corrector) | |
| Time step | Small (~0.1 fs) | Large (~1 fs) | Large (~1–2 fs) | | | Time step | Small (~0.1 fs) | Large (~1 fs) | Large (~1–2 fs) | | ||
| Conserved quantity preservation | | Conserved quantity preservation | ||
Line 65: | Line 65: | ||
- ΞI: Langevin random noise | - ΞI: Langevin random noise | ||
+ | |||
+ | |||
+ | ====4. How to Set Up in CP2K==== | ||
+ | |||
+ | |||
+ | | Parameter | ||
+ | | EXTRAPOLATION_ORDER | ||
+ | | MAX_SCF_HIST | ||
+ | | STEPSIZE | ||
+ | | PRECONDITIONER | ||
+ | | NOISY_GAMMA (γ_D) | ||
+ | | GAMMA (γ_L) | ||
+ | |||
+ | 1. ASPC Extrapolation | ||
+ | |||
+ | & | ||
+ | &DFT | ||
+ | & | ||
+ | EXTRAPOLATION ASPC | ||
+ | EXTRAPOLATION_ORDER 0 # Higher gives better corrector | ||
+ | & | ||
+ | & | ||
+ | MAX_SCF_HIST 2 | ||
+ | & | ||
+ | &END DFT | ||
+ | &END FORCE_EVAL | ||
+ | |||
+ | 2. Langevin Thermostat | ||
+ | |||
+ | &MOTION | ||
+ | &MD | ||
+ | ENSEMBLE LANGEVIN | ||
+ | & | ||
+ | GAMMA 0.005 ! γ_L | ||
+ | NOISY_GAMMA 4.0E-4 | ||
+ | &END LANGEVIN | ||
+ | &END MD | ||
+ | &END MOTION | ||
+ | |||
+ | 3. Atom-Specific γ_D (Optional) | ||
+ | |||
+ | & | ||
+ | DO_LANGEVIN_DEFAULT TRUE | ||
+ | & | ||
+ | TEMPERATURE 500 | ||
+ | NOISY_GAMMA_REGION 4.E-4 | ||
+ | LIST 577..745 | ||
+ | &END DEFINE_REGION | ||
+ | &END THERMAL_REGION | ||
exercises/common/sgcp.1750300389.txt.gz · Last modified: by jglan