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FAQ

Table of contents

  • Can I change njob in the middle of the simulation?
    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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