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  • Table of contents

FAQ

Table of contents

  • Can I change njob in the middle of the simulation?
    CrySPY
    • Home
    • About CrySPY
      • Crystal structure prediction
      • Searching algorithms
      • Interface
      • Logo
    • Version information
      • 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 in your local PC
        • soiap in your local PC
        • VASP
        • QE
        • OpenMX
        • LAMMPS
        • External program
        • Check cryspy.in
        • Script to run
        • Firsrt run
        • Submit job
        • Check results
        • Append structures
        • Analysis and visualization
        • Load external data
      • Evolutionary Algorithm (EA)
      • Bayesian Optimization (BO)
      • LAQA
      • Molecular crystal structure prediction
      • Random structure generation with MPI
    • Seaching algorithms
      • Random search (RS)
      • Evolutionary algorithm (EA)
      • 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
    • 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
      • Examples
        • ase_chgnet_Sr4Co4O12
        • ase_Cu8_RS
        • soiap_Si8_RS
        • soiap_Si8_RS_mindist
        • vasp_Na8Cl8_RS
        • vasp_Sr4O4_RS_pv_term
        • qe_Si8_RS
        • qe_benzene_2_RS_mol
        • qe_Sr4O4_RS_pv_term
        • qe_Si16_LAQA
      • Scripts
        • extract_struc.py
        • pos2pkl.py
        • kpt_check.py
        • repeat_cryspy
        • print_pkl.py
    • FAQ
      • Can I change njob in the middle of the simulation?
    Link
    • GitHub repo
    • GitHub discussions
    • CrySPY utility
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