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
  - BSSE
  - DFT
    - ACTIVE_SPACE
    - ALMO_SCF
    - AUXILIARY_DENSITY_MATRIX_METHOD
    - DENSITY_FITTING
    - EFIELD
    - ENERGY_CORRECTION
    - EXCITED_STATES
    - EXTERNAL_DENSITY
    - EXTERNAL_POTENTIAL
    - EXTERNAL_VXC
    - KG_METHOD
    - KPOINTS
    - LOCALIZE
    - LOW_SPIN_ROKS
    - LS_SCF
    - MGRID
    - PERIODIC_EFIELD
    - POISSON
    - PRINT
    - QS
    - REAL_TIME_PROPAGATION
    - RELATIVISTIC
    - SCCS
    - SCF
    - SCRF
    - SIC
    - TDDFPT
    - TRANSPORT
    - XAS
    - XAS_TDP
    - XC
  - EIP
  - EMBED
  - EXTERNAL_POTENTIAL
  - MIXED
  - MM
  - NNP
  - PRINT
  - PROPERTIES
  - PW_DFT
  - QMMM
  - RESCALE_FORCES
  - SUBSYS
- GLOBAL
- MOTION
- 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
FORCE_EVAL
DFT
KG_METHOD
PRINT
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Subsections

NEIGHBOR_LISTS

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