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.