CP2K

Getting Started

  • Build from Source
  • Build with Spack
  • Install from Distribution
  • Run first Calculation

Methods

  • Density Functional Theory
    • Gaussian Plane Wave
    • Gaussian Augmented Plane Waves
    • Hartree-Fock Exchange
      • HFX with ADMM
      • HFX-RI for Γ-Point (non-periodic)
      • HFX-RI with k-Points
    • Local Resolution of Identity
    • Constrained DFT
    • Linear Scaling DFT
    • K-Points
    • Basis Sets
    • Pseudopotentials
    • How to Converge the CUTOFF and REL_CUTOFF
  • Post Hartree-Fock
    • Preliminaries
    • Møller–Plesset Perturbation Theory
    • Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2
    • Low-scaling post Hartree-Fock
  • Semi-Empiricals
    • eXtended Tight Binding
    • Density Functional Tight Binding
  • Machine Learning
    • Nequip and Allegro
    • Neural Network Potentials
    • PAO-ML
    • DeePMD-kit
    • Atomic Cluster Expansion (ACE)
  • Embedding
    • Kim-Gordon
    • Quantum Embedding Theories
  • QM/MM
    • QM/MM with Built-in Force Field
    • QM/MM with Gromacs
    • Polarizable Force Field
    • Implicit Solvation
    • Image Charges
  • Sampling
    • Molecular Dynamics
    • Metadynamics
    • Path Integrals
    • Surface Hopping with NEWTON-X
    • i-PI
    • Monte Carlo
    • Langevin Dynamics
    • Real-Time Propagation and Ehrenfest MD
  • Optimization
    • Geometry Optimisation
    • Nudged Elastic Band
  • Properties
    • Optical Spectroscopy
      • Time-Dependent DFT
      • GW + Bethe-Salpeter equation
      • Real-Time Bethe-Salpeter Propagation
    • X-Ray Spectroscopy
      • X-Ray Absorption from ΔSCF
      • X-Ray Absorption from TDDFT
      • X-Ray Absorption from RTP and \(\delta\)-Kick perturbation
      • X-Ray Ab-Initio Correction Scheme
    • Infrared Spectroscopy
    • Raman Spectroscopy
    • Electronic band structure from GW
    • Nuclear Magnetic Resonance
    • STM Images
    • RESP Charges

Technologies

  • Eigensolvers
    • cuSOLVERMp
    • DLA-Future
    • ELPA

References

  • Input Reference
    • ATOM
      • AE_BASIS
        • BASIS
      • METHOD
        • EXTERNAL_VXC
        • XC
        • ZMP
      • OPTIMIZATION
      • POTENTIAL
        • ECP
        • GTH_POTENTIAL
      • POWELL
      • PP_BASIS
        • BASIS
      • PRINT
        • ADMM
        • ANALYZE_BASIS
        • BASIS_SET
        • FIT_BASIS
        • FIT_DENSITY
        • FIT_KGPOT
        • FIT_PSEUDO
        • GEOMETRICAL_RESPONSE_BASIS
        • METHOD_INFO
        • ORBITALS
        • POTENTIAL
        • PROGRAM_BANNER
        • RESPONSE_BASIS
        • SCF_INFO
        • SEPARABLE_GAUSSIAN_PSEUDO
        • UPF_FILE
    • DEBUG
      • PROGRAM_RUN_INFO
        • EACH
    • EXT_RESTART
    • FARMING
      • JOB
      • PROGRAM_RUN_INFO
        • EACH
      • RESTART
        • EACH
    • FORCE_EVAL
      • BSSE
        • CONFIGURATION
        • FRAGMENT
        • FRAGMENT_ENERGIES
        • PRINT
      • DFT
        • ACTIVE_SPACE
        • ALMO_SCF
        • AUXILIARY_DENSITY_MATRIX_METHOD
        • DENSITY_FITTING
        • EFIELD
        • ENERGY_CORRECTION
        • EXCITED_STATES
        • EXTERNAL_DENSITY
        • EXTERNAL_POTENTIAL
        • EXTERNAL_VXC
        • HAIRY_PROBES
        • HARRIS_METHOD
        • KG_METHOD
        • KPOINTS
        • LOCALIZE
        • LOW_SPIN_ROKS
        • LS_SCF
        • MGRID
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
        • QS
        • REAL_TIME_PROPAGATION
        • RELATIVISTIC
        • SCCS
        • SCF
        • SCRF
        • SIC
        • SMEAGOL
        • TRANSPORT
        • XAS
        • XAS_TDP
        • XC
      • EIP
        • PRINT
      • EMBED
        • MAPPING
        • PRINT
      • EXTERNAL_POTENTIAL
      • MIXED
        • COUPLING
        • GENERIC
        • LINEAR
        • MAPPING
        • MIXED_CDFT
        • PRINT
        • RESTRAINT
      • MM
        • FORCEFIELD
        • NEIGHBOR_LISTS
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
      • NNP
        • BIAS
        • MODEL
        • PRINT
      • PRINT
        • DISTRIBUTION
        • DISTRIBUTION1D
        • DISTRIBUTION2D
        • FORCES
        • GRID_INFORMATION
        • GRRM
        • PROGRAM_RUN_INFO
        • SCINE
        • STRESS_TENSOR
        • TOTAL_NUMBERS
      • PROPERTIES
        • ATOMIC
        • BANDSTRUCTURE
        • ET_COUPLING
        • FIT_CHARGE
        • LINRES
        • RESP
        • TDDFPT
        • TIP_SCAN
      • PW_DFT
        • CONTROL
        • ITERATIVE_SOLVER
        • MIXER
        • PARAMETERS
        • PRINT
        • SETTINGS
      • QMMM
        • CELL
        • FORCEFIELD
        • FORCE_MIXING
        • IMAGE_CHARGE
        • INTERPOLATOR
        • LINK
        • MM_KIND
        • PERIODIC
        • PRINT
        • QM_KIND
        • WALLS
      • RESCALE_FORCES
      • SUBSYS
        • CELL
        • COLVAR
        • COORD
        • CORE_COORD
        • CORE_VELOCITY
        • KIND
        • MULTIPOLES
        • PRINT
        • RNG_INIT
        • SHELL_COORD
        • SHELL_VELOCITY
        • TOPOLOGY
        • VELOCITY
    • GLOBAL
      • DBCSR
        • ACC
        • TENSOR
      • FM
      • FM_DIAG_SETTINGS
      • GRID
      • PRINT
        • EACH
      • PRINT_ELPA
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • REFERENCES
        • EACH
      • TIMINGS
        • EACH
    • MOTION
      • BAND
        • BANNER
        • CI_NEB
        • CONVERGENCE_CONTROL
        • CONVERGENCE_INFO
        • ENERGY
        • OPTIMIZE_BAND
        • PROGRAM_RUN_INFO
        • REPLICA
        • REPLICA_INFO
        • STRING_METHOD
      • CELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • CONSTRAINT
        • COLLECTIVE
        • COLVAR_RESTART
        • CONSTRAINT_INFO
        • FIXED_ATOMS
        • FIX_ATOM_RESTART
        • G3X3
        • G4X6
        • HBONDS
        • LAGRANGE_MULTIPLIERS
        • VIRTUAL_SITE
      • DRIVER
      • FLEXIBLE_PARTITIONING
        • CONTROL
        • WEIGHTS
      • FREE_ENERGY
        • ALCHEMICAL_CHANGE
        • FREE_ENERGY_INFO
        • METADYN
        • UMBRELLA_INTEGRATION
      • GEO_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
        • TRANSITION_STATE
      • MC
        • AVBMC
        • MAX_DISPLACEMENTS
        • MOVE_PROBABILITIES
        • MOVE_UPDATES
      • MD
        • ADIABATIC_DYNAMICS
        • AVERAGES
        • BAROSTAT
        • CASCADE
        • INITIAL_VIBRATION
        • LANGEVIN
        • MSST
        • PRINT
        • REFTRAJ
        • RESPA
        • SHELL
        • THERMAL_REGION
        • THERMOSTAT
        • VELOCITY_SOFTENING
      • PINT
        • BEADS
        • GLE
        • HELIUM
        • INIT
        • NORMALMODE
        • NOSE
        • PIGLET
        • PILE
        • PRINT
        • QTB
        • STAGING
      • PRINT
        • CELL
        • CORE_FORCES
        • CORE_TRAJECTORY
        • CORE_VELOCITIES
        • FORCES
        • FORCE_MIXING_LABELS
        • MIXED_ENERGIES
        • POLAR_MATRIX
        • RESTART
        • RESTART_HISTORY
        • SHELL_FORCES
        • SHELL_TRAJECTORY
        • SHELL_VELOCITIES
        • STRESS
        • STRUCTURE_DATA
        • TRAJECTORY
        • TRANSLATION_VECTOR
        • VELOCITIES
      • SHELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • TMC
        • MOVE_TYPE
        • NMC_MOVES
        • TMC_ANALYSIS
        • TMC_ANALYSIS_FILES
    • MULTIPLE_FORCE_EVALS
    • NEGF
      • CONTACT
        • BULK_REGION
        • PRINT
        • SCREENING_REGION
      • MIXING
      • PRINT
        • DOS
        • PROGRAM_RUN_INFO
        • TRANSMISSION
      • SCATTERING_REGION
    • OPTIMIZE_BASIS
      • FIT_KIND
        • CONSTRAIN_EXPONENTS
        • DERIVED_BASIS_SETS
      • OPTIMIZATION
      • TRAINING_FILES
    • OPTIMIZE_INPUT
      • FORCE_MATCHING
        • COMPARE_ENERGIES
        • COMPARE_FORCES
      • HISTORY
        • EACH
      • RESTART
        • EACH
      • VARIABLE
    • SWARM
      • GLOBAL_OPT
        • HISTORY
        • MINIMA_CRAWLING
        • MINIMA_HOPPING
        • PROGRESS_TRAJECTORY
      • PRINT
        • COMMUNICATION_LOG
        • MASTER_RUN_INFO
        • WORKER_RUN_INFO
    • TEST
      • CP_DBCSR
      • CP_FM_GEMM
      • DBM
      • EIGENSOLVER
      • ERI_MME_TEST
        • ERI_MME
      • GRID_INFORMATION
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • PW_TRANSFER
      • RS_PW_TRANSFER
        • RS_GRID
      • SHG_INTEGRALS_TEST
        • BASIS
    • VIBRATIONAL_ANALYSIS
      • MODE_SELECTIVE
        • INVOLVED_ATOMS
        • PRINT
      • PRINT
        • BANNER
        • CARTESIAN_EIGS
        • HESSIAN
        • MOLDEN_VIB
        • NAMD_PRINT
        • PROGRAM_RUN_INFO
        • ROTATIONAL_INFO
  • Bibliography
  • Acronyms
  • Units

Release Versions

  • 2025.1
  • 2024.2/3
  • All versions
    • 2025.1
    • 2024.2/3
    • 2024.1
    • 2023.2
    • 2023.1
    • 2022.1
    • 9.1
    • 8.2
    • 8.1
    • 7.1
    • 6.1
    • 5.1
    • 4.1
    • 3.0
    • 2.6
    • 2.5
    • 2.4
    • 2.3
    • 2.2
    • 2.1
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