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
        • 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
CP2K
  • Input Reference
  • FORCE_EVAL
  • DFT
  • XC
  • VDW_POTENTIAL
  • PAIR_POTENTIAL
  • PRINT_DFTD
  • Edit on GitHub

PRINT_DFTD

Controls the printing of some info about DFTD contributions [Edit on GitHub]

Subsections

  • EACH

Keywords

  • SECTION_PARAMETERS

  • ADD_LAST

  • COMMON_ITERATION_LEVELS

  • FILENAME

  • LOG_PRINT_KEY

  • __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH 

Lone keyword: SILENT

Usage: silent

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NUMERIC 

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 0 

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

FILENAME: string

Usage: FILENAME ./filename

controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY: logical = F 

Lone keyword: T

Usage: LOG_PRINT_KEY

This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

__CONTROL_VAL: integer = 8 

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]

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