1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
|
Program NEB v.5.0.2 (svn rev. 9400) starts on 8Jan2013 at 23: 0:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Serial multi-threaded version, running on 2 processor cores
Warning: card &IONS ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
Warning: card &IONS ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
reading file 'asymmetric_H2+H.path'
string_method = neb
restart_mode = restart
opt_scheme = broyden
num_of_images = 8
nstep_path = 20
CI_scheme = manual
first_last_opt = F
use_freezing = F
ds = 2.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.1542 a.u.
suggested k_min = 0.1028 a.u.
path_thr = 0.0500 eV / A
list of climbing images : 5,
------------------------------ iteration 16 ------------------------------
tcpu = 0.0 self-consistency for image 2
tcpu = 0.5 self-consistency for image 3
tcpu = 0.9 self-consistency for image 4
tcpu = 1.3 self-consistency for image 5
tcpu = 1.7 self-consistency for image 6
tcpu = 2.1 self-consistency for image 7
activation energy (->) = 0.204233 eV
activation energy (<-) = 0.204233 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011546 T
2 -49.4825483 0.026323 F
3 -49.4226281 0.037672 F
4 -49.3410570 0.008493 F
5 -49.2973353 0.015769 F
6 -49.3702936 0.001575 F
7 -49.4683950 0.016360 F
8 -49.5015679 0.011556 T
path length = 5.326 bohr
inter-image distance = 0.761 bohr
---------------------------------------------------------------------------
neb: convergence achieved in 16 iterations
NEB : 4.49s CPU 2.49s WALL
This run was terminated on: 23: 0:40 8Jan2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
