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
- MULTIPLE_FORCE_EVALS
- NEGF
  - CONTACT
  - MIXING
  - PRINT
  - SCATTERING_REGION
- OPTIMIZE_BASIS
- OPTIMIZE_INPUT
- SWARM
- TEST
- VIBRATIONAL_ANALYSIS
Bibliography
Units

Release Versions

2023.2
2023.1
All versions

CP2K

Input Reference
NEGF
PRINT
Edit on GitHub

PRINT

Printing of information during the NEGF. [Edit on GitHub]

Subsections

DOS
PROGRAM_RUN_INFO
TRANSMISSION

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