Firsrt run

Make sure you have the following in your working directory.

  • calc_in/
  • (cryspy)
  • cryspy.in
$ ls

calc_in  cryspy  cryspy.in

Then, run CyrSPY!

$ bash ./cryspy &

or, if you move the cryspy script in your $PATH, just type

$ cryspy &

At the first run, CrySPY goes into structure generation mode. CrySPY stops after 5 structure generation.

If it worked properly, log would look like this.

2020/11/11 19:59:18
CrySPY 0.9.0
Start cryspy.py

Read input file, cryspy.in
Write input data in cryspy.out
Save input data in cryspy.stat

# --------- Generate initial structures
Structure ID      0 was generated. Space group: 136 --> 139 I4/mmm
Structure ID      1 was generated. Space group:  98 -->  98 I4_122
Structure ID      2 was generated. Space group:  16 -->  16 P222
Structure ID      3 was generated. Space group:  36 -->  36 Cmc2_1
Structure ID      4 was generated. Space group:  36 -->  36 Cmc2_1

Several output files are also generated.

  • cryspy.out: Short log.
  • cryspy.stat: Status file.
  • data/init_POSCARS: Initial struture file in POSCAR format. You can open this file using VESTA
  • data/pkl_data: Directory to save pickled data.
  • err: Error message.
  • log: Detail log.

Let’s take a look at cryspy.stat file.

...
(omit)
...
[status]
id_queueing = 0 1 2 3 4

Structure ID 0 – 4 are queueing because we just generated structures, and have not submitted yet.