<div dir="ltr"><div><span style="font-size:12.8px">Dear All</span><br></div><div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">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. </div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><span style="font-size:12.8px">Any help is really appreciated.</span></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><span style="font-size:12.8px">thanks.</span></div></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><span style="font-size:12.8px">Here I put the input and output coordinates.</span></div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div>Input coordinates Program NEB v.5.2.0</div><div><br></div><div><br></div><div> ATOMIC_POSITIONS crystal </div><div> N 0.04580872699999 0.43571013733332 0.50123214650000 1 1 1</div><div> N 0.09953620233334 0.49498773366667 0.50407352783333 1 1 1</div><div> N 0.95447765516666 0.56348524616666 0.49692332566668 1 1 1</div><div> N 0.20455961416665 0.60653361650000 0.50715900716668 1 1 1</div><div> N 0.79489112966665 0.39343614150000 0.49638896900000 1 1 1</div><div> N 0.90024042099999 0.50402929283332 0.49658482499999 1 1 1</div><div> Mo 0.24999891816665 0.49999971083334 0.51738256966666 1 1 1</div><div> Mo 0.75000210116668 0.50000177133332 0.49565773599999 1 1 1</div><div> O 0.24998766383334 0.49999970916667 0.74557264749999 1 1 1</div><div> C 0.24998865416667 0.50000012166667 0.66724665000000 1 1 1</div><div><br></div><div>OUTPUT</div><div><div> </div><div>coordinates at iteration 0</div></div><div><br></div><div>ATOMIC_POSITIONS crystal <br></div><div><div>N 0.045791964 0.435746632 0.501695225</div><div>N 0.099568664 0.495144336 0.503660926</div><div>N 0.954391613 0.563630181 0.497000916</div><div>N 0.204742419 0.606524793 0.505858492</div><div>N 0.794822904 0.393434607 0.497139846</div><div>N 0.900260428 0.504122574 0.497178183</div><div>Mo 0.250000072 0.500000453 0.508613877</div><div>Mo 0.750001857 0.500001752 0.497483220</div><div>O 0.249987954 0.499999100 0.778497829</div><div>C 0.249980974 0.499999925 0.701865784</div></div><div><br></div><div><br></div><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Naseem Ud Din<br>Graduate Student<br>University of Central Florida<br>Orlando USA<br>Cell # +1-407-683-3016</div></div></div>
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