Open HaoZeke opened 4 months ago
Saddle searches pass saddle which is essentially undefined if pos.con and direction.dat are present without displacement.con. It is of course trivial to generate:
saddle
pos.con
direction.dat
displacement.con
#!/usr/bin/env python import numpy as np from ase.io import read, write init = read("pos.con") min_01 = read("min1_0Cu.con") mode = min_01.get_positions() - init.get_positions() mode /= np.linalg.norm(mode) displacement = init displacement.set_positions(displacement.get_positions() + mode) write("displacement.con", displacement) np.savetxt("direction.dat", mode)
But really should be handled within EON.
Saddle searches pass
saddle
which is essentially undefined ifpos.con
anddirection.dat
are present withoutdisplacement.con
. It is of course trivial to generate:But really should be handled within EON.