1
2     Program NEB v.5.0.2 (svn rev. 9400) starts on  8Jan2013 at 23: 0:37
3
4     This program is part of the open-source Quantum ESPRESSO suite
5     for quantum simulation of materials; please cite
6         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
7          URL http://www.quantum-espresso.org",
8     in publications or presentations arising from this work. More details at
9     http://www.quantum-espresso.org/quote.php
10
11     Serial multi-threaded version, running on    2 processor cores
12Warning: card &IONS ignored
13Warning: card / ignored
14     Message from routine read_cards :
15     DEPRECATED: no units specified in CELL_PARAMETERS card
16               file HUSPBE.RRKJ3: wavefunction(s)  nX renormalized
17Warning: card &IONS ignored
18Warning: card / ignored
19     Message from routine read_cards :
20     DEPRECATED: no units specified in CELL_PARAMETERS card
21               file HUSPBE.RRKJ3: wavefunction(s)  nX renormalized
22
23     reading file 'asymmetric_H2+H.path'
24
25
26     string_method                 =    neb
27     restart_mode                  =    restart
28     opt_scheme                    =    broyden
29     num_of_images                 =    8
30     nstep_path                    =    20
31     CI_scheme                     =    manual
32     first_last_opt                =    F
33     use_freezing                  =    F
34     ds                            =    2.0000 a.u.
35     k_max                         =    0.3000 a.u.
36     k_min                         =    0.2000 a.u.
37     suggested k_max               =    0.1542 a.u.
38     suggested k_min               =    0.1028 a.u.
39     path_thr                      =    0.0500 eV / A
40
41     list of climbing images :   5,
42
43     ------------------------------ iteration  16 ------------------------------
44
45     tcpu =      0.0    self-consistency for image   2
46     tcpu =      0.5    self-consistency for image   3
47     tcpu =      0.9    self-consistency for image   4
48     tcpu =      1.3    self-consistency for image   5
49     tcpu =      1.7    self-consistency for image   6
50     tcpu =      2.1    self-consistency for image   7
51
52     activation energy (->) =   0.204233 eV
53     activation energy (<-) =   0.204233 eV
54
55     image        energy (eV)        error (eV/A)        frozen
56
57         1        -49.5015679            0.011546            T
58         2        -49.4825483            0.026323            F
59         3        -49.4226281            0.037672            F
60         4        -49.3410570            0.008493            F
61         5        -49.2973353            0.015769            F
62         6        -49.3702936            0.001575            F
63         7        -49.4683950            0.016360            F
64         8        -49.5015679            0.011556            T
65
66     path length          =  5.326 bohr
67     inter-image distance =  0.761 bohr
68
69     ---------------------------------------------------------------------------
70
71
72     neb: convergence achieved in  16 iterations
73
74     NEB          :     4.49s CPU         2.49s WALL
75
76
77   This run was terminated on:  23: 0:40   8Jan2013
78
79=------------------------------------------------------------------------------=
80   JOB DONE.
81=------------------------------------------------------------------------------=
82