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 69: | Line 69: | ||
====4. How to Set Up in CP2K==== | ====4. How to Set Up in CP2K==== | ||
- | ### 1. ASPC Extrapolation | ||
- | ```fortran | + | | Parameter |
- | & | + | | EXTRAPOLATION_ORDER |
- | | + | | MAX_SCF_HIST |
- | & | + | | STEPSIZE |
- | | + | | PRECONDITIONER |
- | | + | | NOISY_GAMMA (γ_D) |
- | | + | | GAMMA (γ_L) |
- | &SCF | + | |
- | MAX_SCF_HIST 2 | + | |
- | &END SCF | + | |
- | | + | |
- | &END FORCE_EVAL | + | |
- | ``` | + | |
- | ### 2. Langevin Thermostat | + | 1. ASPC Extrapolation |
- | ```fortran | + | & |
- | &MOTION | + | &DFT |
- | &MD | + | |
- | | + | |
- | &LANGEVIN | + | |
- | GAMMA 0.005 ! γ_L | + | &END QS |
- | | + | &SCF |
- | & | + | |
- | & | + | |
- | & | + | & |
- | ``` | + | & |
- | ### 3. Atom-Specific γ_D (Optional) | + | 2. Langevin Thermostat |
+ | |||
+ | & | ||
+ | &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 | ||
- | ```fortran | ||
- | & | ||
- | DO_LANGEVIN_DEFAULT TRUE | ||
- | & | ||
- | TEMPERATURE 500 | ||
- | NOISY_GAMMA_REGION 4.E-4 | ||
- | LIST 577..745 | ||
- | &END DEFINE_REGION | ||
- | &END THERMAL_REGION | ||
- | ``` |
exercises/common/sgcp.1750300439.txt.gz · Last modified: by jglan