External program

Available from CrySPY 0.11.0.

If you use an external program not supported by CrySPY, the optimized energy and structure data can be loaded semi-manually in CrySPY. You have to prepare two files, ext_opt_struc_data.pkl and ext_energy_data.pkl.

Assumption

Here, we assume the following conditions:

  • (version 0.10.3 or earlier) CrySPY main script: ~/CrySPY_root/CrySPY-0.11.0/cryspy.py

(calc_in directory is not required.)

Input files

Move to your working directory, and copy input example files.

  • version 1.0.0 or later
    • Copy from CrySPY utility
  • version 0.10.3 or earlier
    • cp -r ~/CrySPY_root/CrySPY-0.9.0/example/ext_Si8_RS .
cd ext_Si8_RS
tree

.
└── cryspy.in

cryspy.in

cryspy.in is the input file of CrySPY.

[basic]
algo = RS
calc_code = ext
tot_struc = 5

[structure]
natot = 8
atype = Si
nat = 8

[option]

If calc_code == ext, nstage, njob, jobcmd, and jobfile are ignored.

Running CrySPY

This mode is different from the normal use of CrySPY. Go to Load external data.