1. CrySPY>
  2. Input file
  • Table of contents

Input file

Description of the input file, cryspy.in.

Table of contents

  • File format
    • [basic] section
      • [structure] section
        • [VASP] section
          • [QE] section
            • [OMX] section
              • [soaip] section
                • [LAMMPS] section
                  • [ASE] section
                    • [EA] section
                      • [BO] section
                        • [LAQA] section
                          • [option] section
                            • Kpoint
                              CrySPY
                              • Home
                              • Version information
                                • Version 1.4.0
                                • Version 1.3.0
                                • Version 1.2.5
                                • Version 1.2.4
                                • Version 1.2.3
                                • Version 1.2.2
                                • Version 1.2.1
                                • Version 1.2.0
                                • Version 1.1.1
                                • Version 1.1.0
                                • Version 1.0.0
                                • Version 0.10.3 or earlier
                              • Installation
                                • System requirements
                                  • Python
                                  • Structure optimizer
                                  • find_wy (optional)
                                • CrySPY
                                  • CrySPY 1.3.0 or later
                                  • CrySPY 1.0.0 -- 1.2.5
                                  • CrySPY 0.10.3 or earlier
                                • CrySPY utility (optional)
                              • Tutorial
                                • Random Search (RS)
                                  • ASE on your local PC
                                  • soiap on your local PC
                                  • VASP
                                  • QE
                                  • OpenMX
                                  • LAMMPS
                                  • Check cryspy.in
                                  • Script to run
                                  • Firsrt run
                                  • Submit job
                                  • Check results
                                  • Append structures
                                  • Analysis and visualization
                                • Evolutionary Algorithm (EA)
                                  • ASE on your local PC
                                  • Create next generation
                                  • Check results
                                  • Analysis and visualization
                                • Variable-composition evolutionary algorithm (EA-vc)
                                  • ASE on your local PC (Cu-Ag-Au)
                                  • ASE-CHGNet(Cu-Au)
                                  • Create next generation
                                  • Check results
                                  • Analysis and visualization
                                • Bayesian Optimization (BO)
                                • LAQA
                                • Molecular crystal structure prediction
                                • Random structure generation with MPI
                                • Interactive mode (Jupyter Notebook)
                              • Interface
                              • Search algorithms
                                • Random search (RS)
                                • Evolutionary algorithm (EA)
                                  • Crossover
                                  • Permutation
                                  • Strain
                                  • Tournament selection
                                  • Roulette selection
                                • Variable-composition evolutionary algorithm (EA-vc)
                                  • Crossover (vc)
                                  • Addition
                                  • Elimination
                                  • Substitution
                                • Bayesian optimizaion (BO)
                                • LAQA
                              • Structure generation
                                • struc_mode = crystal
                                • struc_mode = mol
                                • struc_mode = mol_bs
                              • Features
                                • Logging
                                • Backup
                                • Clean
                                • Restriction on interatomic distances
                                • CrySPY_ID in job files
                                • Structure generation with MPI parallelization
                                • Enthalpy
                                • As library
                                • Interactive mode
                              • Input file
                                • File format
                                • [basic] section
                                • [structure] section
                                • [VASP] section
                                • [QE] section
                                • [OMX] section
                                • [soaip] section
                                • [LAMMPS] section
                                • [ASE] section
                                • [EA] section
                                • [BO] section
                                • [LAQA] section
                                • [option] section
                                • Kpoint
                              • Data format
                                • Common data
                                  • Initial and optimized structure data
                                  • Result data
                                • Random Search (RS)
                                • Evolutionary algorithm (EA)
                                • Bayesian Optimization (BO)
                                • LAQA
                                • Optional data
                                  • Energy step data
                                  • Structure step data
                                  • Force step data
                                  • Stress step data
                              • CrySPY utility
                                • repeat_cryspy
                                • extract_struc.py
                                • print_pkl.py
                                • pos2pkl.py
                                • kpt_check.py
                              • FAQ
                                • Can I change njob in the middle of the simulation?
                              • Logo
                              Link
                              • GitHub repo
                              • GitHub discussions
                              • CrySPY utility

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