[Pw_forum] PWneb reads coordinates of images incorrectly

[Paolo Giannozzi]

Please provide an input that can be run and an output that contains
some information on what you did.

On Wed, Jun 29, 2016 at 6:22 PM, naseem <naseem91 at gmail.com> wrote:
> Dear All
>
> I am trying to calculate reaction barrier using neb. The program doesn't
> read the coordinates correctly for intermediate image. It reads correctly
> the coordinates of initial and final image.
>
> Any help is really appreciated.
>
> thanks.
>
> Here I put the input and output coordinates.
>
>
> Input coordinates   Program NEB v.5.2.0
>
>
>  ATOMIC_POSITIONS  crystal
>   N     0.04580872699999     0.43571013733332     0.50123214650000   1   1
> 1
>   N     0.09953620233334     0.49498773366667     0.50407352783333   1   1
> 1
>   N     0.95447765516666     0.56348524616666     0.49692332566668   1   1
> 1
>   N     0.20455961416665     0.60653361650000     0.50715900716668   1   1
> 1
>   N     0.79489112966665     0.39343614150000     0.49638896900000   1   1
> 1
>   N     0.90024042099999     0.50402929283332     0.49658482499999   1   1
> 1
>  Mo    0.24999891816665     0.49999971083334     0.51738256966666   1   1
> 1
>  Mo    0.75000210116668     0.50000177133332     0.49565773599999   1   1
> 1
>   O     0.24998766383334     0.49999970916667     0.74557264749999   1   1
> 1
>   C     0.24998865416667     0.50000012166667     0.66724665000000   1   1
> 1
>
> OUTPUT
>
> coordinates at iteration   0
>
> ATOMIC_POSITIONS  crystal
> N        0.045791964   0.435746632   0.501695225
> N        0.099568664   0.495144336   0.503660926
> N        0.954391613   0.563630181   0.497000916
> N        0.204742419   0.606524793   0.505858492
> N        0.794822904   0.393434607   0.497139846
> N        0.900260428   0.504122574   0.497178183
> Mo      0.250000072   0.500000453   0.508613877
> Mo      0.750001857   0.500001752   0.497483220
> O        0.249987954   0.499999100   0.778497829
> C        0.249980974   0.499999925   0.701865784
>
>
> Naseem Ud Din
> Graduate Student
> University of Central Florida
> Orlando USA
> Cell # +1-407-683-3016
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222