[Pw_forum] String method example?

[Tone Kokalj]

On Mon, 2008-10-13 at 17:02 +0200, Paolo Giannozzi wrote:
> On Oct 13, 2008, at 16:15 , Nguyen Ngoc Ha wrote:
> 
> > 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?)
> 
> because the error is there. I think the code doesn't like that you have
> 7 columns for atomic positions (+ constraints) in the first image,
> 4 columns (i.e. no constraints) in the last image


I am not sure for SMD, but for NEB this is how it should be: 7 columns
for the first image and 4 for the rest. What is your value of nat
variable (i.e. number of atoms). Please post the whole input, so that
one may try and see what is giong on.

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?).

Regards, Tone

> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)