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,
Here, we assume the following conditions:
calc_in directory is not required.)
Move to your working directory, and copy input example files.
$ cp -r ~/CrySPY_root/CrySPY-0.11.0/example/ext_Si8_RS . $ cd ext_Si8_RS $ tree
. └── 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]
calc_code == ext,
jobfile are ignored.
This mode is different from the normal use of CrySPY. Go to Load external data .