Dear QE users,
When I restart a neb.x with same setting, a error will occur:
string_method = neb
restart_mode = restart
opt_scheme = broyden
num_of_images = 10
nstep_path = 300
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
laxlib_end: laxlib was not initialized
activation energy (->) = 0.000000 eV
activation energy (<-) = 0.652599 eV
image energy (eV) error (eV/A) frozen
1 -24663.0803150 0.000000 F
2 -24662.7936265 0.000000 F
3 -24663.5091350 0.000000 F
4 -24663.4179153 0.000000 F
5 -24663.5744696 0.000000 F
6 -24663.4746113 0.000000 F
7 -24663.4750253 0.000000 F
8 -24663.3361718 0.000000 F
9 -24663.5778512 0.000000 F
10 -24663.7329142 0.000000 F
path length = 47.003 bohr
inter-image distance = 5.223 bohr
laxlib_end: laxlib was not initialized
NEB : 0.32s CPU 3.66s WALL
This run was terminated on: 11:27:12 19Feb2024
Thanks!
Best regards,
LIANG Xiongyi
Department of Materials Science and Engineering
City University of Hong Kong
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