CP2K Open Source Molecular Dynamics

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exercises:common:sgcp [2025/06/19 02:50] – [4. How to Set Up in CP2K] jglanexercises:common:sgcp [2025/06/19 02:54] (current) – [2. Comparison with CPMD and BOMD] jglan
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 | Feature                          | CPMD          | BOMD         | SGCP                | | Feature                          | CPMD          | BOMD         | SGCP                |
-| SCF at each step                 |  No          |  Yes        |  Partially (predictor-corrector) |+| 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  | Excellent     | Reasonable   | Excellent                 | | Conserved quantity preservation  | Excellent     | Reasonable   | Excellent                 |
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 | Parameter              | Purpose                                  | Notes                                      | | Parameter              | Purpose                                  | Notes                                      |
-| `EXTRAPOLATION_ORDER`  | Higher gives better predictor            | 1–4 typical, 0 for metallic is more stable                               | +| EXTRAPOLATION_ORDER  | Higher gives better predictor            | 1–4 typical, 0 for metallic is more stable                               | 
-| `MAX_SCF_HIST`         | Controls SCF correction                  | ≥2 helps smoother convergence              | +| MAX_SCF_HIST        | Controls SCF correction                  | ≥2 helps smoother convergence              | 
-| `STEPSIZE`             | Time step in fs                          | ~1–2 fs depending on system                | +| STEPSIZE             | Time step in fs                          | ~0.5–2 fs depending on system                | 
-| `PRECONDITIONER`       | Affects SCF convergence                  | `FULL_SINGLE_INVERSE` slightly better      | +| PRECONDITIONER       | Affects SCF convergence                  | `FULL_SINGLE_INVERSE` slightly better      | 
-| `NOISY_GAMMA` (γ_D)    | ASPC dissipation compensation            | Adjust to control drift in T and energy    | +| NOISY_GAMMA (γ_D)    | ASPC dissipation compensation            | Adjust to control drift in T and energy    | 
-| `GAMMA` (γ_L)          | Langevin thermostat strength             | Set to 0 for dissipation-only integration  |+| GAMMA (γ_L)          | Langevin thermostat strength             | Set to 0 for dissipation-only integration  |
  
 1. ASPC Extrapolation 1. ASPC Extrapolation
exercises/common/sgcp.1750301439.txt.gz · Last modified: by jglan