[Pw_forum] PWneb reads coordinates of images incorrectly

[naseem]

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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