CP2K

Getting Started

Spack

Methods

Density Functional Theory
Post Hartree-Fock
Semi-Empiricals
Machine Learning
Embedding
QM/MM
Sampling
Optimization
Properties

References

Input Reference
- ATOM
- DEBUG
- EXT_RESTART
- FARMING
- FORCE_EVAL
- GLOBAL
- MOTION
  - BAND
  - CELL_OPT
  - CONSTRAINT
  - DRIVER
  - FLEXIBLE_PARTITIONING
  - FREE_ENERGY
  - GEO_OPT
  - MC
  - MD
    - ADIABATIC_DYNAMICS
    - AVERAGES
    - BAROSTAT
    - CASCADE
    - INITIAL_VIBRATION
    - LANGEVIN
    - MSST
    - PRINT
    - REFTRAJ
    - RESPA
    - SHELL
    - THERMAL_REGION
    - THERMOSTAT
    - VELOCITY_SOFTENING
  - PINT
  - PRINT
  - SHELL_OPT
  - TMC
- MULTIPLE_FORCE_EVALS
- NEGF
- OPTIMIZE_BASIS
- OPTIMIZE_INPUT
- SWARM
- TEST
- VIBRATIONAL_ANALYSIS
Bibliography
Units

Release Versions

2023.2
2023.1
All versions

CP2K

Input Reference
MOTION
MD
THERMAL_REGION
PRINT
Edit on GitHub

PRINT

Collects all print_keys for thermal_regions [Edit on GitHub]

Subsections

LANGEVIN_REGIONS
TEMPERATURE

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