Append structures

Of course only 5 structures are not enough to find stable structures. You can append structures whenever you want. Here let’s append more 5 structures.

Edit cryspy.in and change the value of tot_struc into 10.

$ emacs cryspy.in
$ cat cryspy.in
[basic]
algo = RS
calc_code = soiap
tot_struc = 10
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]

Then run cryspy, and check log file.

$ cryspy &
$ cat log
...
(omit)
...


2020/11/11 20:23:41
CrySPY 0.9.0
Restart cryspy.py


Changed tot_struc from 6 to 10

# ---------- Append structures
Structure ID      5 was generated. Space group: 212 --> 214 I4_132
Structure ID      6 was generated. Space group:  39 -->  39 Aem2
Structure ID      7 was generated. Space group: 184 --> 183 P6mm
Structure ID      8 was generated. Space group: 159 --> 159 P31c
Structure ID      9 was generated. Space group:  61 -->  47 Pmmm

Remember that CrySPY goes into structure generation mode whenever you change the value of tot_struc. In this mode, CrySPY does not do any other action such as collecting data, submitting jobs, and so on.

Structure generation mode whenever you change the value of tot_struc

Repeat cryspy & several times until all appended structures are done.