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.
mindist, the default value of 1.11 Å is used in the first structure generation (see
log_cryspy), which is a little too close.
Let us try to set the mindist to 2.0 Å.
mindist, see also Features > Restriction on interatomic distances.
cryspy.in and change the value of
10, and add
mindist_1 = 2.0
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 mindist_1 = 2.0 [soiap] soiap_infile = soiap.in soiap_outfile = soiap.out soiap_cif = initial.cif [option]
Then run cryspy, and check
cryspy & cat log_cryspy
... (omit) ... 2023/03/19 00:01:47 CrySPY 1.0.0 Restart cryspy.py Changed tot_struc from 5 to 10 Changed mindist from None to [[2.0]] Backup data # ---------- Append structures # ------ mindist Si - Si 2.0 Structure ID 5 was generated. Space group: 218 --> 221 Pm-3m Structure ID 6 was generated. Space group: 86 --> 129 P4/nmm Structure ID 7 was generated. Space group: 129 --> 129 P4/nmm Structure ID 8 was generated. Space group: 191 --> 191 P6/mmm Structure ID 9 was generated. Space group: 31 --> 31 Pmn2_1
Remember that CrySPY goes into structure generation mode whenever you change the value of
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
From version 1.0.0, CrySPY automatically backs up when adding structures. See features/backup.
cryspy & several times until all appended structures are done.
The auto script may help you.