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]
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.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