
     Program PWSCF     v.4.0 starts ...
     Today is 28Apr2008 at 16: 3:24 

     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  =  0.6079 bohr
 
     calculation                   =  neb
     restart_mode                  =  from_scratch
     opt_scheme                    =  broyden
     num_of_images                 =  8
     nstep                         =  50
     CI_scheme                     =  no-CI
     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                      =  0.2000 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 =      2.9    self-consistency for image   7
     tcpu =      3.4    self-consistency for image   8

     activation energy (->) =   1.627022 eV
     activation energy (<-) =   1.627022 eV

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

         1        -49.5015717            0.010088            T
         2        -49.1100937            1.835344            F
         3        -48.4128430            2.249257            F
         4        -47.8745493            1.873407            F
         5        -47.8745493            1.873413            F
         6        -48.4128430            2.249255            F
         7        -49.1100937            1.835338            F
         8        -49.5015717            0.010093            T

     path length          =  4.255 bohr
     inter-image distance =  0.608 bohr

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

     tcpu =      3.8    self-consistency for image   2
     tcpu =      4.2    self-consistency for image   3
     tcpu =      4.7    self-consistency for image   4
     tcpu =      5.3    self-consistency for image   5
     tcpu =      5.8    self-consistency for image   6
     tcpu =      6.3    self-consistency for image   7

     activation energy (->) =   1.385583 eV
     activation energy (<-) =   1.385583 eV

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

         1        -49.5015717            0.010088            T
         2        -49.2214735            1.451931            F
         3        -48.6082420            1.970743            F
         4        -48.1159885            1.928491            F
         5        -48.1159893            1.928493            F
         6        -48.6082417            1.970743            F
         7        -49.2214729            1.451933            F
         8        -49.5015717            0.010093            T

     path length          =  4.295 bohr
     inter-image distance =  0.614 bohr

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

     tcpu =      6.7    self-consistency for image   2
     tcpu =      7.1    self-consistency for image   3
     tcpu =      7.6    self-consistency for image   4
     tcpu =      8.0    self-consistency for image   5
     tcpu =      8.5    self-consistency for image   6
     tcpu =      9.0    self-consistency for image   7

     activation energy (->) =   1.058298 eV
     activation energy (<-) =   1.058298 eV

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

         1        -49.5015717            0.010088            T
         2        -49.3736163            1.177830            F
         3        -48.8763153            1.635196            F
         4        -48.4432734            1.701393            F
         5        -48.4432736            1.701394            F
         6        -48.8763160            1.635202            F
         7        -49.3736161            1.177833            F
         8        -49.5015717            0.010093            T

     path length          =  4.449 bohr
     inter-image distance =  0.636 bohr

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

     tcpu =      9.4    self-consistency for image   2
     tcpu =      9.8    self-consistency for image   3
     tcpu =     10.3    self-consistency for image   4
     tcpu =     10.7    self-consistency for image   5
     tcpu =     11.1    self-consistency for image   6
     tcpu =     11.5    self-consistency for image   7

     activation energy (->) =   0.729986 eV
     activation energy (<-) =   0.729986 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4648004            0.703411            F
         3        -49.1209357            1.468089            F
         4        -48.7715863            1.582543            F
         5        -48.7715862            1.582546            F
         6        -49.1209363            1.468082            F
         7        -49.4648004            0.703410            F
         8        -49.5015717            0.010093            T

     path length          =  4.688 bohr
     inter-image distance =  0.670 bohr

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

     tcpu =     12.0    self-consistency for image   2
     tcpu =     12.4    self-consistency for image   3
     tcpu =     12.9    self-consistency for image   4
     tcpu =     13.3    self-consistency for image   5
     tcpu =     13.8    self-consistency for image   6
     tcpu =     14.2    self-consistency for image   7

     activation energy (->) =   0.437319 eV
     activation energy (<-) =   0.437319 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4604312            0.963408            F
         3        -49.3093591            1.228156            F
         4        -49.0642529            1.312634            F
         5        -49.0642525            1.312638            F
         6        -49.3093594            1.228151            F
         7        -49.4604311            0.963407            F
         8        -49.5015717            0.010093            T

     path length          =  4.984 bohr
     inter-image distance =  0.712 bohr

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

     tcpu =     14.7    self-consistency for image   2
     tcpu =     15.1    self-consistency for image   3
     tcpu =     15.6    self-consistency for image   4
     tcpu =     16.0    self-consistency for image   5
     tcpu =     16.5    self-consistency for image   6
     tcpu =     17.0    self-consistency for image   7

     activation energy (->) =   0.230914 eV
     activation energy (<-) =   0.230914 eV

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

         1        -49.5015717            0.010088            T
         2        -49.3750319            2.172361            F
         3        -49.3809319            1.351127            F
         4        -49.2706578            0.882927            F
         5        -49.2706575            0.882931            F
         6        -49.3809318            1.351133            F
         7        -49.3750315            2.172370            F
         8        -49.5015717            0.010093            T

     path length          =  5.311 bohr
     inter-image distance =  0.759 bohr

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

     tcpu =     17.4    self-consistency for image   2
     tcpu =     17.9    self-consistency for image   3
     tcpu =     18.3    self-consistency for image   4
     tcpu =     18.7    self-consistency for image   5
     tcpu =     19.1    self-consistency for image   6
     tcpu =     19.5    self-consistency for image   7

     activation energy (->) =   0.298844 eV
     activation energy (<-) =   0.298844 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4725159            0.651347            F
         3        -49.3807825            0.581731            F
         4        -49.2027284            1.052881            F
         5        -49.2027282            1.052885            F
         6        -49.3807826            0.581727            F
         7        -49.4725159            0.651347            F
         8        -49.5015717            0.010093            T

     path length          =  5.080 bohr
     inter-image distance =  0.726 bohr

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

     tcpu =     20.0    self-consistency for image   2
     tcpu =     20.3    self-consistency for image   3
     tcpu =     20.8    self-consistency for image   4
     tcpu =     21.2    self-consistency for image   5
     tcpu =     21.7    self-consistency for image   6
     tcpu =     22.1    self-consistency for image   7

     activation energy (->) =   0.225903 eV
     activation energy (<-) =   0.225903 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4763129            0.242904            F
         3        -49.3998549            0.170294            F
         4        -49.2756691            0.682831            F
         5        -49.2756691            0.682831            F
         6        -49.3998549            0.170293            F
         7        -49.4763129            0.242907            F
         8        -49.5015717            0.010093            T

     path length          =  5.183 bohr
     inter-image distance =  0.740 bohr

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

     tcpu =     22.5    self-consistency for image   2
     tcpu =     22.8    self-consistency for image   3
     tcpu =     23.1    self-consistency for image   4
     tcpu =     23.5    self-consistency for image   5
     tcpu =     24.0    self-consistency for image   6
     tcpu =     24.3    self-consistency for image   7

     activation energy (->) =   0.196775 eV
     activation energy (<-) =   0.196775 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4770211            0.212660            F
         3        -49.4056477            0.225879            F
         4        -49.3047968            0.386084            F
         5        -49.3047967            0.386085            F
         6        -49.4056476            0.225880            F
         7        -49.4770211            0.212661            F
         8        -49.5015717            0.010093            T

     path length          =  5.247 bohr
     inter-image distance =  0.750 bohr

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

     tcpu =     24.6    self-consistency for image   2
     tcpu =     24.9    self-consistency for image   3
     tcpu =     25.3    self-consistency for image   4
     tcpu =     25.7    self-consistency for image   5
     tcpu =     26.1    self-consistency for image   6
     tcpu =     26.5    self-consistency for image   7

     activation energy (->) =   0.189973 eV
     activation energy (<-) =   0.189973 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4783379            0.149293            F
         3        -49.4032631            0.149214            F
         4        -49.3115985            0.306126            F
         5        -49.3115985            0.306126            F
         6        -49.4032631            0.149214            F
         7        -49.4783379            0.149293            F
         8        -49.5015717            0.010093            T

     path length          =  5.262 bohr
     inter-image distance =  0.752 bohr

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

     tcpu =     26.8    self-consistency for image   2
     tcpu =     27.1    self-consistency for image   3
     tcpu =     27.4    self-consistency for image   4
     tcpu =     27.8    self-consistency for image   5
     tcpu =     28.1    self-consistency for image   6
     tcpu =     28.4    self-consistency for image   7

     activation energy (->) =   0.191342 eV
     activation energy (<-) =   0.191342 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4777188            0.019079            F
         3        -49.4031214            0.193809            F
         4        -49.3102299            0.269075            F
         5        -49.3102299            0.269075            F
         6        -49.4031214            0.193809            F
         7        -49.4777188            0.019080            F
         8        -49.5015717            0.010093            T

     path length          =  5.268 bohr
     inter-image distance =  0.753 bohr

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

     tcpu =     28.7    self-consistency for image   2
     tcpu =     29.2    self-consistency for image   3
     tcpu =     29.6    self-consistency for image   4
     tcpu =     30.1    self-consistency for image   5
     tcpu =     30.6    self-consistency for image   6
     tcpu =     31.0    self-consistency for image   7

     activation energy (->) =   0.347502 eV
     activation energy (<-) =   0.347502 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4498141            1.050581            F
         3        -49.3787783            0.436889            F
         4        -49.1540696            1.942535            F
         5        -49.1540695            1.942536            F
         6        -49.3787783            0.436887            F
         7        -49.4498145            1.050573            F
         8        -49.5015717            0.010093            T

     path length          =  5.722 bohr
     inter-image distance =  0.817 bohr

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

     tcpu =     31.5    self-consistency for image   2
     tcpu =     32.0    self-consistency for image   3
     tcpu =     32.4    self-consistency for image   4
     tcpu =     32.9    self-consistency for image   5
     tcpu =     33.3    self-consistency for image   6
     tcpu =     33.8    self-consistency for image   7

     activation energy (->) =   0.187378 eV
     activation energy (<-) =   0.187378 eV

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

         1        -49.5015717            0.010088            T
         2        -49.4774302            0.113427            F
         3        -49.4008026            0.049248            F
         4        -49.3141932            0.067385            F
         5        -49.3141932            0.067385            F
         6        -49.4008026            0.049248            F
         7        -49.4774302            0.113427            F
         8        -49.5015717            0.010093            T

     path length          =  5.308 bohr
     inter-image distance =  0.758 bohr

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


     neb: convergence achieved in  13 iterations
 
     PWSCF        :    34.19s CPU time,   39.52s wall time

     init_run     :     5.01s CPU (      80 calls,   0.063 s avg)
     electrons    :    23.71s CPU (      80 calls,   0.296 s avg)
     update_pot   :     2.54s CPU (      72 calls,   0.035 s avg)
     forces       :     0.64s CPU (      80 calls,   0.008 s avg)

     Called by init_run:
     wfcinit      :     0.01s CPU (      80 calls,   0.000 s avg)
     potinit      :     1.89s CPU (      80 calls,   0.024 s avg)

     Called by electrons:
     c_bands      :     3.25s CPU (     678 calls,   0.005 s avg)
     sum_band     :     3.38s CPU (     678 calls,   0.005 s avg)
     v_of_rho     :    15.74s CPU (     828 calls,   0.019 s avg)
     newd         :     0.65s CPU (     756 calls,   0.001 s avg)
     mix_rho      :     1.12s CPU (     678 calls,   0.002 s avg)

     Called by c_bands:
     init_us_2    :     0.10s CPU (    3020 calls,   0.000 s avg)
     regterg      :     3.12s CPU (    1356 calls,   0.002 s avg)

     Called by *egterg:
     h_psi        :     2.34s CPU (    3587 calls,   0.001 s avg)
     s_psi        :     0.05s CPU (    3719 calls,   0.000 s avg)
     g_psi        :     0.09s CPU (    2215 calls,   0.000 s avg)
     rdiaghg      :     0.33s CPU (    3423 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.06s CPU (    3587 calls,   0.000 s avg)

     General routines
     calbec       :     0.12s CPU (    5847 calls,   0.000 s avg)
     cft3         :     4.39s CPU (   22760 calls,   0.000 s avg)
     cft3s        :     2.61s CPU (   26484 calls,   0.000 s avg)
     interpolate  :     1.29s CPU (    2868 calls,   0.000 s avg)
     davcio       :     0.03s CPU (    5048 calls,   0.000 s avg)
 
