See Input file in detail.
Let’s take a look at
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]
algo: Algorithm. Set
RSfor Random Search.
calc_code: Structure optimizer. Choose from
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
qsub, and so on.
jobfile: File name of the job file.
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