
     Program PWSCF     v.4.0 starts ...
     Today is 28Apr2008 at 16: 4: 4 

     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


     reading file 'asymmetric_H2+H.path'

 
     calculation                   =  neb
     restart_mode                  =  restart
     opt_scheme                    =  broyden
     num_of_images                 =  8
     nstep                         =  50
     CI_scheme                     =  manual
     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                      =  0.0500 eV / A

     list of climbing images :   5,

     ------------------------------ 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 =      1.3    self-consistency for image   4
     tcpu =      1.8    self-consistency for image   5
     tcpu =      2.3    self-consistency for image   6
     tcpu =      2.8    self-consistency for image   7
     tcpu =      3.2    self-consistency for image   8

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

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

         1        -49.5015717            0.010096            T
         2        -49.4774302            0.113478            F
         3        -49.4008026            0.049398            F
         4        -49.3141933            0.067750            F
         5        -49.3141932            0.192473            F
         6        -49.4008026            0.049396            F
         7        -49.4774302            0.113478            F
         8        -49.5015717            0.010096            T

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

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

     tcpu =      3.7    self-consistency for image   2
     tcpu =      3.9    self-consistency for image   3
     tcpu =      4.2    self-consistency for image   4
     tcpu =      4.4    self-consistency for image   5
     tcpu =      4.7    self-consistency for image   6
     tcpu =      5.0    self-consistency for image   7

     activation energy (->) =   0.189149 eV
     activation energy (<-) =   0.189149 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4769474            0.003956            F
         3        -49.4010805            0.082582            F
         4        -49.3139435            0.134011            F
         5        -49.3124224            0.194121            F
         6        -49.4010805            0.164267            F
         7        -49.4769474            0.003956            F
         8        -49.5015717            0.010096            T

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

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

     tcpu =      5.3    self-consistency for image   2
     tcpu =      5.6    self-consistency for image   3
     tcpu =      5.8    self-consistency for image   4
     tcpu =      6.1    self-consistency for image   5
     tcpu =      6.5    self-consistency for image   6
     tcpu =      6.8    self-consistency for image   7

     activation energy (->) =   0.192038 eV
     activation energy (<-) =   0.192038 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4769470            0.071773            F
         3        -49.3994647            0.181555            F
         4        -49.3163218            0.029046            F
         5        -49.3095334            0.183653            F
         6        -49.3977523            0.079662            F
         7        -49.4769470            0.157609            F
         8        -49.5015717            0.010096            T

     path length          =  5.317 bohr
     inter-image distance =  0.760 bohr

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

     tcpu =      7.1    self-consistency for image   2
     tcpu =      7.3    self-consistency for image   3
     tcpu =      7.6    self-consistency for image   4
     tcpu =      8.0    self-consistency for image   5
     tcpu =      8.3    self-consistency for image   6
     tcpu =      8.7    self-consistency for image   7

     activation energy (->) =   0.195400 eV
     activation energy (<-) =   0.195400 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4766365            0.034165            F
         3        -49.4000984            0.211539            F
         4        -49.3182326            0.107686            F
         5        -49.3061720            0.152027            F
         6        -49.3941356            0.102662            F
         7        -49.4762623            0.195274            F
         8        -49.5015717            0.010096            T

     path length          =  5.324 bohr
     inter-image distance =  0.761 bohr

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

     tcpu =      9.0    self-consistency for image   2
     tcpu =      9.2    self-consistency for image   3
     tcpu =      9.6    self-consistency for image   4
     tcpu =      9.9    self-consistency for image   5
     tcpu =     10.4    self-consistency for image   6
     tcpu =     10.7    self-consistency for image   7

     activation energy (->) =   0.199625 eV
     activation energy (<-) =   0.199625 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4765285            0.160271            F
         3        -49.4018047            0.257557            F
         4        -49.3215498            0.198449            F
         5        -49.3019466            0.086410            F
         6        -49.3881423            0.140185            F
         7        -49.4748028            0.209403            F
         8        -49.5015717            0.010096            T

     path length          =  5.334 bohr
     inter-image distance =  0.762 bohr

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

     tcpu =     11.0    self-consistency for image   2
     tcpu =     11.3    self-consistency for image   3
     tcpu =     11.6    self-consistency for image   4
     tcpu =     12.0    self-consistency for image   5
     tcpu =     12.5    self-consistency for image   6
     tcpu =     12.9    self-consistency for image   7

     activation energy (->) =   0.203647 eV
     activation energy (<-) =   0.203647 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4769983            0.287124            F
         3        -49.4057130            0.281846            F
         4        -49.3270607            0.272051            F
         5        -49.2979247            0.091678            F
         6        -49.3792132            0.168367            F
         7        -49.4721138            0.172866            F
         8        -49.5015717            0.010096            T

     path length          =  5.347 bohr
     inter-image distance =  0.764 bohr

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

     tcpu =     13.2    self-consistency for image   2
     tcpu =     13.5    self-consistency for image   3
     tcpu =     14.0    self-consistency for image   4
     tcpu =     14.4    self-consistency for image   5
     tcpu =     14.8    self-consistency for image   6
     tcpu =     15.3    self-consistency for image   7

     activation energy (->) =   0.205849 eV
     activation energy (<-) =   0.205849 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4784065            0.314140            F
         3        -49.4115903            0.304261            F
         4        -49.3348670            0.237444            F
         5        -49.2957224            0.131525            F
         6        -49.3689823            0.113501            F
         7        -49.4686221            0.113339            F
         8        -49.5015717            0.010096            T

     path length          =  5.357 bohr
     inter-image distance =  0.765 bohr

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

     tcpu =     15.6    self-consistency for image   2
     tcpu =     16.0    self-consistency for image   3
     tcpu =     16.4    self-consistency for image   4
     tcpu =     16.8    self-consistency for image   5
     tcpu =     17.3    self-consistency for image   6
     tcpu =     17.7    self-consistency for image   7

     activation energy (->) =   0.202920 eV
     activation energy (<-) =   0.202920 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4827947            0.077763            F
         3        -49.4256962            0.230817            F
         4        -49.3517716            0.028452            F
         5        -49.2986522            0.193375            F
         6        -49.3524389            0.181586            F
         7        -49.4619944            0.015421            F
         8        -49.5015717            0.010096            T

     path length          =  5.349 bohr
     inter-image distance =  0.764 bohr

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

     tcpu =     18.1    self-consistency for image   2
     tcpu =     18.4    self-consistency for image   3
     tcpu =     18.7    self-consistency for image   4
     tcpu =     19.2    self-consistency for image   5
     tcpu =     19.6    self-consistency for image   6
     tcpu =     20.0    self-consistency for image   7

     activation energy (->) =   0.203288 eV
     activation energy (<-) =   0.203288 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4817891            0.156545            F
         3        -49.4228309            0.118817            F
         4        -49.3461761            0.139930            F
         5        -49.2982840            0.102704            F
         6        -49.3598131            0.039646            F
         7        -49.4645375            0.031809            F
         8        -49.5015717            0.010096            T

     path length          =  5.337 bohr
     inter-image distance =  0.762 bohr

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

     tcpu =     20.3    self-consistency for image   2
     tcpu =     20.7    self-consistency for image   3
     tcpu =     21.0    self-consistency for image   4
     tcpu =     21.3    self-consistency for image   5
     tcpu =     21.6    self-consistency for image   6
     tcpu =     22.0    self-consistency for image   7

     activation energy (->) =   0.203076 eV
     activation energy (<-) =   0.203076 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4823791            0.085936            F
         3        -49.4240539            0.138135            F
         4        -49.3476273            0.047371            F
         5        -49.2984959            0.073186            F
         6        -49.3601684            0.052550            F
         7        -49.4646856            0.029408            F
         8        -49.5015717            0.010096            T

     path length          =  5.331 bohr
     inter-image distance =  0.762 bohr

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

     tcpu =     22.2    self-consistency for image   2
     tcpu =     22.5    self-consistency for image   3
     tcpu =     22.9    self-consistency for image   4
     tcpu =     23.2    self-consistency for image   5
     tcpu =     23.6    self-consistency for image   6
     tcpu =     24.0    self-consistency for image   7

     activation energy (->) =   0.203338 eV
     activation energy (<-) =   0.203338 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4831711            0.076684            F
         3        -49.4272905            0.050912            F
         4        -49.3484726            0.030972            F
         5        -49.2982338            0.046480            F
         6        -49.3619657            0.035207            F
         7        -49.4652501            0.040443            F
         8        -49.5015717            0.010096            T

     path length          =  5.321 bohr
     inter-image distance =  0.760 bohr

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

     tcpu =     24.3    self-consistency for image   2
     tcpu =     24.5    self-consistency for image   3
     tcpu =     24.8    self-consistency for image   4
     tcpu =     25.2    self-consistency for image   5
     tcpu =     25.5    self-consistency for image   6
     tcpu =     25.8    self-consistency for image   7

     activation energy (->) =   0.203567 eV
     activation energy (<-) =   0.203567 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4837747            0.049946            F
         3        -49.4275612            0.034964            F
         4        -49.3493257            0.088492            F
         5        -49.2980046            0.050744            F
         6        -49.3628491            0.039936            F
         7        -49.4656940            0.021716            F
         8        -49.5015717            0.010096            T

     path length          =  5.319 bohr
     inter-image distance =  0.760 bohr

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

     tcpu =     26.1    self-consistency for image   2
     tcpu =     26.4    self-consistency for image   3
     tcpu =     26.6    self-consistency for image   4
     tcpu =     26.9    self-consistency for image   5
     tcpu =     27.2    self-consistency for image   6
     tcpu =     27.4    self-consistency for image   7

     activation energy (->) =   0.203577 eV
     activation energy (<-) =   0.203577 eV

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

         1        -49.5015717            0.010096            T
         2        -49.4835724            0.000998            F
         3        -49.4275850            0.033213            F
         4        -49.3484822            0.026378            F
         5        -49.2979943            0.041506            F
         6        -49.3609062            0.035654            F
         7        -49.4657305            0.008962            F
         8        -49.5015717            0.010096            T

     path length          =  5.321 bohr
     inter-image distance =  0.760 bohr

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


     neb: convergence achieved in  13 iterations
 
     PWSCF        :    27.57s CPU time,   33.32s wall time

     init_run     :     4.93s CPU (      80 calls,   0.062 s avg)
     electrons    :    17.19s CPU (      80 calls,   0.215 s avg)
     update_pot   :     2.53s 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      :     1.86s CPU (      80 calls,   0.023 s avg)

     Called by electrons:
     c_bands      :     2.41s CPU (     518 calls,   0.005 s avg)
     sum_band     :     2.58s CPU (     518 calls,   0.005 s avg)
     v_of_rho     :    12.17s CPU (     647 calls,   0.019 s avg)
     newd         :     0.48s CPU (     575 calls,   0.001 s avg)
     mix_rho      :     0.72s CPU (     518 calls,   0.001 s avg)

     Called by c_bands:
     init_us_2    :     0.07s CPU (    2380 calls,   0.000 s avg)
     regterg      :     2.33s CPU (    1036 calls,   0.002 s avg)

     Called by *egterg:
     h_psi        :     1.71s CPU (    2751 calls,   0.001 s avg)
     s_psi        :     0.04s CPU (    2883 calls,   0.000 s avg)
     g_psi        :     0.07s CPU (    1699 calls,   0.000 s avg)
     rdiaghg      :     0.25s CPU (    2545 calls,   0.000 s avg)

     Called by h_psi:
     add_vuspsi   :     0.04s CPU (    2751 calls,   0.000 s avg)

     General routines
     calbec       :     0.08s CPU (    4691 calls,   0.000 s avg)
     cft3         :     3.41s CPU (   17637 calls,   0.000 s avg)
     cft3s        :     1.99s CPU (   20182 calls,   0.000 s avg)
     interpolate  :     0.99s CPU (    2186 calls,   0.000 s avg)
     davcio       :     0.02s CPU (    4088 calls,   0.000 s avg)
 
