Check cryspy.in

See Input file in detail.

Let’s take a look at cryspy.in again. This may be slightly different depending on calc_code you chose.

[basic]
algo = RS
calc_code = soiap
tot_struc = 5
nstage = 1
njob = 2
jobcmd = zsh
jobfile = job_cryspy

[structure]
natot = 8
atype = Si
nat = 8

[soiap]
soiap_infile = soiap.in
soiap_outfile = soiap.out
soiap_cif = initial.cif

[option]

[basic] section

  • algo: Algorithm. Set RS for Random Search.
  • calc_code: Structure optimizer. Choose from VASP, QE, OMX, soiap, LAMMPS
  • tot_struc: The total number of structures. In this case, 5 random structures are generated at 1st run.
  • nstage: The number of stages. It’s up to you.
  • njob: The number of jobs running at the same time. In this example, CrySPY sets 2 slots for structure optimization, in other words, optimizes every 2 structures.
  • jobcmd: Command for jobs. Use bash, zsh, qsub, and so on.
  • jobfile: File name of the job file.

[structure] section

  • natot: The total number of atoms. e.g. for Na8Cl8: natot = 16.
  • atype: Atom type. e.g. for Na8Cl8: atype = Na Cl.
  • nat: The number of each atom. e.g. for Na8Cl8: nat = 8 8