[Pw_forum] String method example?

[Nguyen Ngoc Ha]

Dear PWscf users,
I like using SMD and Metadynamics to investigate free energy suface (That implemented in PWscf code) but I see there are so few of examples for SMD. 
For testing purpose only with phase_space = 'coarse-grained', I'm still failed.
Here is my input:
...
 &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 
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 

Then I get the following message:
...
    from read_cards : error #         1
    wrong number of columns in ATOMIC_POSITIONS
...

I don't know what's wrong with my input (why is ATOMIC_POSITIONS indicated?)
 
Thank you for your help.


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