In this tutorial, we try to use CrySPY in your local PC (Mac or Linux). The target system is Si 8 atoms.
Here, we assume the following conditions:
Move to your working directory, and copy input example files.
$ cp -r ~/CrySPY_root/CrySPY-0.9.0/example/v0.9.0/soiap_RS_Si8 . $ cd soiap_RS_Si8 $ tree
. ├── calc_in │ ├── job_cryspy │ └── soiap.in_1 └── cryspy.in
cryspy.in is the input file of CrySPY.
[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]
jobcmd = zsh can be changed to
jobcmd = sh or
jobcmd = bash in accordance with your environment.
zsh job_cryspy internally.
[soiap] section is required when you use soiap.
You can name the following files whatever you want:
The other input variables are discussed later.
The job file and input files for soiap are prepared in this directory.
The name of the job file must match the value of
The example of job file (here,
job_cryspy) is shown below.
#!/bin/sh # ---------- soiap EXEPATH=/path/to/soiap $EXEPATH/soiap soiap.in 2>&1 > soiap.out # ---------- CrySPY sed -i -e '3 s/^.*$/done/' stat_job
/path/to/soiap into right path suitable for your environment.
You can specify the input (
soiap.in) and output (
soiap.out) file names,
but they must match the values of
The job file is written in the same way as the one you usually use except for the last line.
You must add
sed -i -e '3 s/^.*$/done/' stat_job at the end of the file in CrySPY.
sed -i -e '3 s/^.*$/done/' stat_job is required at the end of the job file.
In the job file of CrySPY, the string “CrySPY_ID” is automatically replaced with the structure ID.
When you use a job scheduler such as PBS and SLURM, it is useful to set the structure ID to the job name.
For example, in the PBS system,
#PBS -N Si_CrySPY_ID in ID 10 is replaced with
#PBS -N Si_10.
Note that starting with a number will result in an error.
You should add a prefix like
Input files based on the number of stages (
cryspy.in) are required.
Name the input file(s) with a suffix
x means the stage number.
We are using
nstage = 1, so we need only
soiap.in_1 is listed below.
crystal initial.cif ! CIF file for the initial structure symmetry 1 ! 0: not symmetrize displacements of the atoms or 1: symmetrize md_mode_cell 3 ! cell-relaxation method ! 0: FIRE, 2: quenched MD, or 3: RFC5 number_max_relax_cell 100 ! max. number of the cell relaxation number_max_relax 1 ! max. number of the atom relaxation max_displacement 0.1 ! max. displacement of atoms in Bohr external_stress_v 0.0 0.0 0.0 ! external pressure in GPa th_force 5d-5 ! convergence threshold for the force in Hartree a.u. th_stress 5d-7 ! convergence threshold for the stress in Hartree a.u. force_field 1 ! force field ! 1: Stillinger-Weber for Si, 2: Tsuneyuki potential for SiO2, ! 3: ZRL for Si-O-N-H, 4: ADP for Nd-Fe-B, 5: Jmatgen, or ! 6: Lennard-Jones
The input structure file is specified at the first line.
Use the same name as the value of
Go to Running CrySPY