[Pw_forum] String method example?

[Nguyen Ngoc Ha]

Here is my input
 &CONTROL
                 calculation = 'smd' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/hthp/Desktop/TMP/' ,
                  pseudo_dir = '/home/hthp/Desktop/QUANTUM/espresso-4.0.2/pseudo/' ,
                      prefix = 'H2+H' ,
 /
 &SYSTEM
                       ibrav = 14,
                           A = 6.3501240000 ,
                           B = 2.6458850000 ,
                           C = 2.6458850000 ,
                       cosAB = 0. ,
                       cosAC = 0. ,
                       cosBC = 0. ,
                         nat = 3,
                        ntyp = 1,
                     ecutwfc = 20.0D0 ,
                     ecutrho = 100.0D0 ,
                 occupations = 'smearing' ,
                     degauss = 0.03D0 ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.D-8 ,
                 mixing_beta = 0.3D0 ,
 /
 &IONS
                ion_dynamics = 'damp' ,
                 phase_space = 'coarse-grained' ,
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
            remove_rigid_rot = .false. ,
               num_of_images = 5 ,
                  opt_scheme = 'langevin' ,
                    temp_req = 298 ,
                          ds = 1 ,
                    path_thr = 0.1D0 ,
                use_freezing = .false. ,
                  use_masses = .true. ,
 /
ATOMIC_SPECIES
    H    1.00794  HUSPBE.RRKJ3 
ATOMIC_POSITIONS angstrom 
first_image
    H     -2.416592653    0.000000000    0.000000000    1  0  0 
    H      0.000000000    0.000000000    0.000000000    0  0  0 
    H      0.824334341    0.000000000    0.000000000    1  0  0 
intermediate_image
    H     -1.730204529    0.000000000    0.000000000 
    H      0.000000000    0.000000000    0.000000000 
    H      0.841944334    0.000000000    0.000000000 
intermediate_image
    H     -1.054499302    0.000000000    0.000000000 
    H      0.000000000    0.000000000    0.000000000 
    H      1.054497022    0.000000000    0.000000000 
intermediate_image
    H     -0.841942510    0.000000000    0.000000000 
    H      0.000000000    0.000000000    0.000000000 
    H      1.730201743    0.000000000    0.000000000 
last_image
    H     -0.824334341    0.000000000    0.000000000 
    H      0.000000000    0.000000000    0.000000000 
    H      2.416592653    0.000000000    0.000000000 
K_POINTS gamma 

It's a reaction H2+H = H+H2, the reaction chosen to be test but please note that phase_space = coarse-grained.
> Why are you fixing the middle atom? I believe in this
> example you don't
> need to fix any atom (I assume its a reaction H2+H = H+H2,
> right?).
Tone, you are right, before posting I've tested all case with or without any kind of constraints but I couldn't get any result.

Thank you for your help,

Nguyen, Ngoc Ha
Hanoi National University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7891674
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