[Pw_forum] NEB calcualtion - Problem

[Krishnan Sridevi]

Dear all,

I try to run NEB calculation, but I have a problem.
I have compiled the serial version on an P4 system. i could run the
examples. I did a check example and was right till example 4.

This is the input file:
&CONTROL
                 calculation = 'neb' ,
                restart_mode = 'restart' ,
                      outdir =
'/home/Sridevi/Downloads/espresso-3.1.1/juanma/temp/'
,
                  pseudo_dir =
'/home/Sridevi/Downloads/espresso-3.1.1/pseudo/' ,
                      prefix = 'CH4O2_CH4OOH' ,
                       nstep = 0 ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 1.D0,
                         nat = 7,
                        ntyp = 3,
                  tot_charge = 1,
                     ecutwfc = 20.0D0 ,
                     ecutrho = 100.0D0 ,
                 occupations = 'smearing' ,
                     degauss = 0.03D0 ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5D0,
 /
 &ELECTRONS
                    conv_thr = 1.D-8 ,
                 mixing_beta = 0.3D0 ,
 /
 &IONS
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
               num_of_images = 8 ,
                  opt_scheme = 'broyden' ,
                          ds = 2.D0 ,
                    path_thr = 0.1D0 ,
                   CI_scheme = 'manual' ,
                       k_max = 0.3D0 ,
                       k_min = 0.2D0 ,
 /
CELL_PARAMETERS { cubic }
    12.000000000    0.000000000    0.000000000
     0.000000000    5.000000000    0.000000000
     0.000000000    0.000000000    5.000000000
ATOMIC_SPECIES
    H    1.00794   HUSPBE.RRKJ3
    C   12.005852  C.pbe-rrkjus.UPF
    O   16.002714  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS { bohr }
first_image
    C       1.954897    -0.064367     0.000191  0 0 0
    H       3.028255    -0.250143    -0.002686  1 1 1
    H       1.802200     1.016517    -0.048979  1 1 1
    H       1.533716    -0.563048    -0.877534  1 1 1
    H       1.551082    -0.478320     0.928585  1 1 1
    O      -0.820010     0.362853    -0.000173  1 1 1
    O      -1.635569    -0.280204     0.000107  1 1 1
last_image
    C      -1.161432    0.181714     0.000017
    H      -0.969529    1.258642    -0.003615
    H      -1.675000   -0.151640    -0.902206
    H      -1.672119   -0.146187     0.905885
    H       0.960800    1.122493    -0.000061
    O       0.114715   -0.546742    -0.000042
    O       1.175840    0.150042     0.000028

K_POINTS gamma
CLIMBING_IMAGES
5

and the output file is the following:

 Program PWSCF     v.3.1.1  starts ...
     Today is 29Aug2006 at 18: 1:23

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     RRKJ3 Ultrasoft PP for H


     gamma-point specific algorithms are used


     initial path length           =  8.3312 bohr
     initial inter-image distance  =  1.1902 bohr

     calculation                   =  neb
     restart_mode                  =  from_scratch
     opt_scheme                    =  broyden
     num_of_images                 =  8
     nstep                         =  0
     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                      =  0.1000 eV / A

     list of climbing images :   5,

     activation energy (->) =   0.000000 eV
     activation energy (<-) =   0.000000 eV

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

         1          0.0000000            0.000000            F
         2          0.0000000            0.000000            F
         3          0.0000000            0.000000            F
         4          0.0000000            0.000000            F
         5          0.0000000            0.000000            F
         6          0.0000000            0.000000            F
         7          0.0000000            0.000000            F
         8          0.0000000            0.000000            F

  path length          =  8.331 bohr
     inter-image distance =  1.190 bohr

     PWSCF        :     0.08s CPU time







     General routines

Please help.