1. CrySPY>
  2. Data format>
  3. Optional data
  • Table of contents

Optional data

Table of contents

  • Energy step data
    • Structure step data
      • Force step data
        • Stress step data
          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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