
     Program PWSCF     v.4.0 starts ...
     Today is 28Apr2008 at 16: 2:51 

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     gamma-point specific algorithms are used


     initial path length           =  4.2553 bohr
     initial inter-image distance  =  0.7092 bohr
 
     calculation                   =  neb
     restart_mode                  =  from_scratch
     opt_scheme                    =  broyden
     num_of_images                 =  7
     nstep                         =  50
     CI_scheme                     =  auto
     first_last_opt                =  F
     coarse-grained phase-space    =  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 =      0.9    self-consistency for image   3
     tcpu =      1.4    self-consistency for image   4
     tcpu =      1.9    self-consistency for image   5
     tcpu =      2.4    self-consistency for image   6
     tcpu =      2.8    self-consistency for image   7

     activation energy (->) =   1.705764 eV
     activation energy (<-) =   1.705764 eV

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

         1        -49.5015717            0.010088            T
         2        -49.0010335            2.084250            F
         3        -48.1936447            2.303345            F
         4        -47.7958079            1.708818            F
         5        -48.1936447            2.303352            F
         6        -49.0010335            2.084248            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =      3.2    self-consistency for image   2
     tcpu =      3.7    self-consistency for image   3
     tcpu =      4.1    self-consistency for image   4
     tcpu =      4.7    self-consistency for image   5
     tcpu =      5.2    self-consistency for image   6

     activation energy (->) =   1.463729 eV
     activation energy (<-) =   1.463729 eV

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

         1        -49.5015717            0.010088            T
         2        -49.1182224            1.626556            F
         3        -48.3973162            2.006061            F
         4        -48.0378432            1.727851            F
         5        -48.3973172            2.006061            F
         6        -49.1182222            1.626556            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =      5.7    self-consistency for image   2
     tcpu =      6.1    self-consistency for image   3
     tcpu =      6.6    self-consistency for image   4
     tcpu =      7.0    self-consistency for image   5
     tcpu =      7.5    self-consistency for image   6

     activation energy (->) =   1.098989 eV
     activation energy (<-) =   1.098989 eV

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

         1        -49.5015717            0.010088            T
         2        -49.3117485            1.332428            F
         3        -48.7120300            1.599538            F
         4        -48.4025832            1.696518            F
         5        -48.7120303            1.599537            F
         6        -49.3117490            1.332424            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =      7.9    self-consistency for image   2
     tcpu =      8.3    self-consistency for image   3
     tcpu =      8.8    self-consistency for image   4
     tcpu =      9.3    self-consistency for image   5
     tcpu =      9.9    self-consistency for image   6

     activation energy (->) =   0.736032 eV
     activation energy (<-) =   0.736032 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4419538            0.967940            F
         3        -49.0138211            1.611376            F
         4        -48.7655401            1.535157            F
         5        -49.0138209            1.611375            F
         6        -49.4419540            0.967935            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     10.4    self-consistency for image   2
     tcpu =     10.8    self-consistency for image   3
     tcpu =     11.3    self-consistency for image   4
     tcpu =     11.7    self-consistency for image   5
     tcpu =     12.2    self-consistency for image   6

     activation energy (->) =   0.416523 eV
     activation energy (<-) =   0.416523 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4475593            1.270664            F
         3        -49.2552417            1.404518            F
         4        -49.0850482            1.145325            F
         5        -49.2552413            1.404517            F
         6        -49.4475591            1.270664            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     12.7    self-consistency for image   2
     tcpu =     13.0    self-consistency for image   3
     tcpu =     13.6    self-consistency for image   4
     tcpu =     14.0    self-consistency for image   5
     tcpu =     14.6    self-consistency for image   6

     activation energy (->) =   0.212480 eV
     activation energy (<-) =   0.212480 eV

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

         1        -49.5015717            0.010088            T
         2        -49.3551546            2.335058            F
         3        -49.3494621            1.813497            F
         4        -49.2890913            0.273185            F
         5        -49.3494621            1.813491            F
         6        -49.3551544            2.335058            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     14.9    self-consistency for image   2
     tcpu =     15.3    self-consistency for image   3
     tcpu =     15.8    self-consistency for image   4
     tcpu =     16.3    self-consistency for image   5
     tcpu =     16.7    self-consistency for image   6

     activation energy (->) =   0.309394 eV
     activation energy (<-) =   0.309394 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4633298            0.843368            F
         3        -49.3387899            0.644622            F
         4        -49.1921777            0.868610            F
         5        -49.3387896            0.644623            F
         6        -49.4633298            0.843365            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     17.1    self-consistency for image   2
     tcpu =     17.5    self-consistency for image   3
     tcpu =     17.9    self-consistency for image   4
     tcpu =     18.3    self-consistency for image   5
     tcpu =     18.7    self-consistency for image   6

     activation energy (->) =   0.258082 eV
     activation energy (<-) =   0.258082 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4700498            0.152243            F
         3        -49.3626600            0.444364            F
         4        -49.2434895            0.651593            F
         5        -49.3626597            0.444365            F
         6        -49.4700498            0.152243            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     19.1    self-consistency for image   2
     tcpu =     19.4    self-consistency for image   3
     tcpu =     19.8    self-consistency for image   4
     tcpu =     20.2    self-consistency for image   5
     tcpu =     20.6    self-consistency for image   6

     activation energy (->) =   0.223970 eV
     activation energy (<-) =   0.223970 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4688392            0.343489            F
         3        -49.3763949            0.367419            F
         4        -49.2776018            0.412481            F
         5        -49.3763947            0.367419            F
         6        -49.4688391            0.343489            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     20.9    self-consistency for image   2
     tcpu =     21.3    self-consistency for image   3
     tcpu =     21.7    self-consistency for image   4
     tcpu =     22.0    self-consistency for image   5
     tcpu =     22.4    self-consistency for image   6

     activation energy (->) =   0.219823 eV
     activation energy (<-) =   0.219823 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4707563            0.170855            F
         3        -49.3718313            0.271386            F
         4        -49.2817489            0.369262            F
         5        -49.3718311            0.271386            F
         6        -49.4707563            0.170856            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     22.8    self-consistency for image   2
     tcpu =     23.2    self-consistency for image   3
     tcpu =     23.6    self-consistency for image   4
     tcpu =     24.0    self-consistency for image   5
     tcpu =     24.4    self-consistency for image   6

     activation energy (->) =   0.213924 eV
     activation energy (<-) =   0.213924 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4700770            0.049788            F
         3        -49.3706616            0.177726            F
         4        -49.2876475            0.295103            F
         5        -49.3706614            0.177726            F
         6        -49.4700770            0.049788            F
         7        -49.5015717            0.010106            T

     climbing image =  4

     path length          =  5.240 bohr
     inter-image distance =  0.873 bohr

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

     tcpu =     24.8    self-consistency for image   2
     tcpu =     25.2    self-consistency for image   3
     tcpu =     25.6    self-consistency for image   4
     tcpu =     26.0    self-consistency for image   5
     tcpu =     26.4    self-consistency for image   6

     activation energy (->) =   0.205188 eV
     activation energy (<-) =   0.205188 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4688491            0.140232            F
         3        -49.3705456            0.080977            F
         4        -49.2963836            0.094863            F
         5        -49.3705455            0.080977            F
         6        -49.4688490            0.140232            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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

     tcpu =     26.8    self-consistency for image   2
     tcpu =     27.2    self-consistency for image   3
     tcpu =     27.5    self-consistency for image   4
     tcpu =     27.9    self-consistency for image   5
     tcpu =     28.3    self-consistency for image   6

     activation energy (->) =   0.204271 eV
     activation energy (<-) =   0.204271 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4686052            0.045064            F
         3        -49.3702112            0.042258            F
         4        -49.2973011            0.015888            F
         5        -49.3702110            0.042258            F
         6        -49.4686052            0.045064            F
         7        -49.5015717            0.010106            T

     climbing image =  4

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

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


     neb: convergence achieved in  13 iterations
 
     PWSCF        :    28.62s CPU time,   33.03s wall time

     init_run     :     4.20s CPU (      67 calls,   0.063 s avg)
     electrons    :    19.76s CPU (      67 calls,   0.295 s avg)
     update_pot   :     2.13s CPU (      60 calls,   0.036 s avg)
     forces       :     0.54s CPU (      67 calls,   0.008 s avg)

     Called by init_run:
     wfcinit      :     0.01s CPU (      67 calls,   0.000 s avg)
     potinit      :     1.58s CPU (      67 calls,   0.024 s avg)

     Called by electrons:
     c_bands      :     2.66s CPU (     565 calls,   0.005 s avg)
     sum_band     :     2.80s CPU (     565 calls,   0.005 s avg)
     v_of_rho     :    13.19s CPU (     692 calls,   0.019 s avg)
     newd         :     0.55s CPU (     632 calls,   0.001 s avg)
     mix_rho      :     0.94s CPU (     565 calls,   0.002 s avg)

     Called by c_bands:
     init_us_2    :     0.09s CPU (    2518 calls,   0.000 s avg)
     regterg      :     2.55s CPU (    1130 calls,   0.002 s avg)

     Called by *egterg:
     h_psi        :     1.87s CPU (    2956 calls,   0.001 s avg)
     s_psi        :     0.04s CPU (    3066 calls,   0.000 s avg)
     g_psi        :     0.07s CPU (    1812 calls,   0.000 s avg)
     rdiaghg      :     0.30s CPU (    2822 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.05s CPU (    2956 calls,   0.000 s avg)

     General routines
     calbec       :     0.10s CPU (    4842 calls,   0.000 s avg)
     cft3         :     3.72s CPU (   19013 calls,   0.000 s avg)
     cft3s        :     2.08s CPU (   21918 calls,   0.000 s avg)
     interpolate  :     1.09s CPU (    2394 calls,   0.000 s avg)
     davcio       :     0.03s CPU (    4208 calls,   0.000 s avg)
 
