[Pw_forum] String method example?

[Paolo Giannozzi]

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

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222