
     Program NEB v.5.0.2 (svn rev. 9400) starts on 16Jan2013 at 10:19:29 

     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

     initial path length           =  4.2553 bohr
     initial inter-image distance  =  0.7092 bohr
 
     string_method                 =    neb
     restart_mode                  =    from_scratch
     opt_scheme                    =    broyden
     num_of_images                 =    7
     nstep_path                    =    20
     CI_scheme                     =    auto
     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                      =    0.1000 eV / A

     ------------------------------ iteration   1 ------------------------------

     tcpu =      0.0    self-consistency for image   1
     tcpu =      0.4    self-consistency for image   2
     tcpu =      0.8    self-consistency for image   3
     tcpu =      1.2    self-consistency for image   4
     tcpu =      1.6    self-consistency for image   5
     tcpu =      2.0    self-consistency for image   6
     tcpu =      2.3    self-consistency for image   7

     activation energy (->) =   1.705733 eV
     activation energy (<-) =   1.705733 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.0010554            2.084253            F
         3        -48.1936706            2.303353            F
         4        -47.7958353            1.708818            F
         5        -48.1936706            2.303354            F
         6        -49.0010554            2.084251            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  4.255 bohr
     inter-image distance =  0.709 bohr

     ------------------------------ iteration   2 ------------------------------

     tcpu =      2.7    self-consistency for image   2
     tcpu =      3.0    self-consistency for image   3
     tcpu =      3.5    self-consistency for image   4
     tcpu =      4.0    self-consistency for image   5
     tcpu =      4.4    self-consistency for image   6

     activation energy (->) =   1.463700 eV
     activation energy (<-) =   1.463700 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.1182388            1.626453            F
         3        -48.3973431            2.006057            F
         4        -48.0378681            1.727829            F
         5        -48.3973432            2.006056            F
         6        -49.1182386            1.626454            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  4.293 bohr
     inter-image distance =  0.715 bohr

     ------------------------------ iteration   3 ------------------------------

     tcpu =      4.7    self-consistency for image   2
     tcpu =      5.0    self-consistency for image   3
     tcpu =      5.4    self-consistency for image   4
     tcpu =      5.7    self-consistency for image   5
     tcpu =      6.1    self-consistency for image   6

     activation energy (->) =   1.098952 eV
     activation energy (<-) =   1.098952 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.3117506            1.332381            F
         3        -48.7120713            1.599242            F
         4        -48.4026163            1.696434            F
         5        -48.7120713            1.599242            F
         6        -49.3117506            1.332381            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  4.457 bohr
     inter-image distance =  0.743 bohr

     ------------------------------ iteration   4 ------------------------------

     tcpu =      6.4    self-consistency for image   2
     tcpu =      6.8    self-consistency for image   3
     tcpu =      7.1    self-consistency for image   4
     tcpu =      7.5    self-consistency for image   5
     tcpu =      7.8    self-consistency for image   6

     activation energy (->) =   0.735985 eV
     activation energy (<-) =   0.735985 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4419630            0.966971            F
         3        -49.0138406            1.611114            F
         4        -48.7655828            1.534932            F
         5        -49.0138406            1.611114            F
         6        -49.4419631            0.966970            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  4.720 bohr
     inter-image distance =  0.787 bohr

     ------------------------------ iteration   5 ------------------------------

     tcpu =      8.1    self-consistency for image   2
     tcpu =      8.6    self-consistency for image   3
     tcpu =      8.9    self-consistency for image   4
     tcpu =      9.3    self-consistency for image   5
     tcpu =      9.6    self-consistency for image   6

     activation energy (->) =   0.416478 eV
     activation energy (<-) =   0.416478 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4475250            1.270339            F
         3        -49.2552557            1.404963            F
         4        -49.0850904            1.144568            F
         5        -49.2552557            1.404963            F
         6        -49.4475250            1.270340            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.051 bohr
     inter-image distance =  0.842 bohr

     ------------------------------ iteration   6 ------------------------------

     tcpu =     10.0    self-consistency for image   2
     tcpu =     10.3    self-consistency for image   3
     tcpu =     10.6    self-consistency for image   4
     tcpu =     10.9    self-consistency for image   5
     tcpu =     11.2    self-consistency for image   6

     activation energy (->) =   0.212478 eV
     activation energy (<-) =   0.212478 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.3551740            2.334406            F
         3        -49.3494416            1.813891            F
         4        -49.2890901            0.273272            F
         5        -49.3494416            1.813891            F
         6        -49.3551739            2.334407            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.415 bohr
     inter-image distance =  0.903 bohr

     ------------------------------ iteration   7 ------------------------------

     tcpu =     11.6    self-consistency for image   2
     tcpu =     11.9    self-consistency for image   3
     tcpu =     12.2    self-consistency for image   4
     tcpu =     12.6    self-consistency for image   5
     tcpu =     12.9    self-consistency for image   6

     activation energy (->) =   0.309363 eV
     activation energy (<-) =   0.309363 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4632942            0.843278            F
         3        -49.3388149            0.644126            F
         4        -49.1922046            0.868380            F
         5        -49.3388149            0.644126            F
         6        -49.4632942            0.843278            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.104 bohr
     inter-image distance =  0.851 bohr

     ------------------------------ iteration   8 ------------------------------

     tcpu =     13.3    self-consistency for image   2
     tcpu =     13.6    self-consistency for image   3
     tcpu =     13.9    self-consistency for image   4
     tcpu =     14.3    self-consistency for image   5
     tcpu =     14.6    self-consistency for image   6

     activation energy (->) =   0.258069 eV
     activation energy (<-) =   0.258069 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4700362            0.152377            F
         3        -49.3626688            0.444355            F
         4        -49.2434989            0.651488            F
         5        -49.3626688            0.444355            F
         6        -49.4700362            0.152377            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.153 bohr
     inter-image distance =  0.859 bohr

     ------------------------------ iteration   9 ------------------------------

     tcpu =     14.9    self-consistency for image   2
     tcpu =     15.2    self-consistency for image   3
     tcpu =     15.5    self-consistency for image   4
     tcpu =     15.8    self-consistency for image   5
     tcpu =     16.1    self-consistency for image   6

     activation energy (->) =   0.223954 eV
     activation energy (<-) =   0.223954 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4688413            0.342583            F
         3        -49.3763939            0.367556            F
         4        -49.2776137            0.412540            F
         5        -49.3763939            0.367556            F
         6        -49.4688412            0.342583            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.215 bohr
     inter-image distance =  0.869 bohr

     ------------------------------ iteration  10 ------------------------------

     tcpu =     16.4    self-consistency for image   2
     tcpu =     16.7    self-consistency for image   3
     tcpu =     16.9    self-consistency for image   4
     tcpu =     17.2    self-consistency for image   5
     tcpu =     17.5    self-consistency for image   6

     activation energy (->) =   0.219795 eV
     activation energy (<-) =   0.219795 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4707425            0.170919            F
         3        -49.3718391            0.271197            F
         4        -49.2817732            0.369473            F
         5        -49.3718390            0.271197            F
         6        -49.4707425            0.170919            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.215 bohr
     inter-image distance =  0.869 bohr

     ------------------------------ iteration  11 ------------------------------

     tcpu =     17.8    self-consistency for image   2
     tcpu =     18.1    self-consistency for image   3
     tcpu =     18.5    self-consistency for image   4
     tcpu =     18.8    self-consistency for image   5
     tcpu =     19.1    self-consistency for image   6

     activation energy (->) =   0.213892 eV
     activation energy (<-) =   0.213892 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4700571            0.049877            F
         3        -49.3706659            0.177754            F
         4        -49.2876762            0.295003            F
         5        -49.3706659            0.177754            F
         6        -49.4700571            0.049877            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.241 bohr
     inter-image distance =  0.873 bohr

     ------------------------------ iteration  12 ------------------------------

     tcpu =     19.4    self-consistency for image   2
     tcpu =     19.7    self-consistency for image   3
     tcpu =     19.9    self-consistency for image   4
     tcpu =     20.3    self-consistency for image   5
     tcpu =     20.5    self-consistency for image   6

     activation energy (->) =   0.205166 eV
     activation energy (<-) =   0.205166 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4688200            0.140824            F
         3        -49.3705396            0.080888            F
         4        -49.2964018            0.094310            F
         5        -49.3705396            0.080888            F
         6        -49.4688200            0.140824            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.294 bohr
     inter-image distance =  0.882 bohr

     ------------------------------ iteration  13 ------------------------------

     tcpu =     20.8    self-consistency for image   2
     tcpu =     21.1    self-consistency for image   3
     tcpu =     21.3    self-consistency for image   4
     tcpu =     21.6    self-consistency for image   5
     tcpu =     21.9    self-consistency for image   6

     activation energy (->) =   0.204266 eV
     activation energy (<-) =   0.204266 eV

     image        energy (eV)        error (eV/A)        frozen

         1        -49.5015679            0.011550            T
         2        -49.4685857            0.045279            F
         3        -49.3702133            0.042294            F
         4        -49.2973017            0.016886            F
         5        -49.3702133            0.042294            F
         6        -49.4685857            0.045279            F
         7        -49.5015679            0.011559            T

     climbing image =  4

     path length          =  5.312 bohr
     inter-image distance =  0.885 bohr

     ---------------------------------------------------------------------------


     neb: convergence achieved in  13 iterations
 
     NEB          :    40.31s CPU        22.15s WALL

 
   This run was terminated on:  10:19:51  16Jan2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
