odd behavior of NEB calculations

[Xiaoming Wang]

Dear all,

When I am doing NEB calculations with align_frames and rotate_frames turned 
off, if I use 3 images, the energy of the final image equals to the energy 
of a previous separate single point calculation of the product. However, if 
i use 5 images, the energy of the final image increases significantly 
(~1eV).  How could that happen?

My input of the BAND part:

&MOTION
 &BAND
  BAND_TYPE IT-NEB
  NPROC_REP 384
  NUMBER_OF_REPLICA 5
  ALIGN_FRAMES F
  ROTATE_FRAMES F
  &REPLICA
   COORD_FILE_NAME initial.xyz
  &END REPLICA
  &REPLICA
   COORD_FILE_NAME mid.xyz
  &END REPLICA
  &REPLICA
   COORD_FILE_NAME product.xyz
  &END REPLICA
 &END BAND
&END MOTION

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