yes, you are wright, but it is not the wrong positions the reason of the error. I had an error pasting the coordenates in the mail!!<div>Patricia.</div><div><br><br><div class="gmail_quote">On Mon, May 2, 2011 at 7:33 PM, Arles V. Gil Rebaza <span dir="ltr"><<a href="mailto:arvifis@gmail.com">arvifis@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">If you look in your input file, the intermediate atomic position are wrong. Is impossible put 3 atoms in the same xyz position. <br>
<div class="im"><br><div>INTERMEDIATE_IMAGE 1 </div><div>ATOMIC_POSITIONS {bohr}</div>
<div>H    0.0000000000    0.0000000000    0.0000000000   <br></div><div>H    0.0000000000    0.0000000000    0.0000000000</div><div>H    0.0000000000    0.0000000000    0.0000000000</div><br></div>Best.<br><br>PhD std. Arles V. Gil Rebaza<br>

Instituto de Física La Plata<br>La Plata - Argentina<br><br><br><br><div class="gmail_quote"><div><div></div><div class="h5">2011/5/2 Patricia Alejandra Paredes-Olivera <span dir="ltr"><<a href="mailto:patricia.a.paredes@gmail.com" target="_blank">patricia.a.paredes@gmail.com</a>></span><br>

</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">When I run neb.x with intermediate images I get a message of error: <div><br>
</div><div><div>forrtl: severe (24): end-of-file during read, unit 99, file /home/patricia/neb/<a href="http://prueba.in" target="_blank">prueba.in</a></div>
<div>
Image              PC                Routine            Line        Source</div><div>neb.x              000000000097F7DD  Unknown               Unknown  Unknown</div><div>neb.x              000000000097E2E5  Unknown               Unknown  Unknown</div>


<div>neb.x              0000000000914D29  Unknown               Unknown  Unknown</div><div>neb.x              00000000008AA1CA  Unknown               Unknown  Unknown</div><div>neb.x              00000000008A99C0  Unknown               Unknown  Unknown</div>


<div>neb.x              00000000008D5970  Unknown               Unknown  Unknown</div><div>neb.x              0000000000455233  path_gen_inputs_          164  path_gen_inputs.f90</div><div>neb.x              0000000000436DD4  MAIN__                     89  neb.f90</div>


<div>neb.x              0000000000436C22  Unknown               Unknown  Unknown</div><div>libc.so.6          0000003F51A1D974  Unknown               Unknown  Unknown</div><div>neb.x              0000000000436B49  Unknown               Unknown  Unknown</div>


</div><div><br></div><div>The input file is the one provided with the example17 with 1 intermediate image:</div><div><br></div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div>  restart_mode      = 'from_scratch'</div>


<div>  string_method     = 'neb',</div><div>  nstep_path        = 20,</div><div>  ds                = 2.D0,</div><div>  opt_scheme        = "broyden",</div><div>  num_of_images     = 3,</div><div>  k_max             = 0.3D0,</div>


<div>  k_min             = 0.2D0,</div><div>  CI_scheme         = "auto",</div><div>  path_thr          = 0.1D0,</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>


  prefix         = "prueba"</div><div>  outdir         = "/tmp",</div><div>  pseudo_dir     = "/home/patricia/Programas/pwscf/pseudo",</div><div>/</div><div>&SYSTEM</div><div>  ibrav                  = 0,</div>


<div>  celldm(1)              = 1.D0,</div><div>  nat                    = 3,</div><div>  ntyp                   = 1,</div><div>  ecutwfc                = 20.0D0,</div><div>  ecutrho                = 100.0D0,</div><div>  occupations            = "smearing",</div>


<div>  degauss                = 0.03D0,</div><div>/</div><div>&ELECTRONS</div><div>  conv_thr    = 1.D-8,</div><div>  mixing_beta = 0.3D0,</div><div>/</div><div>&IONS</div><div>  pot_extrapolation = "second_order",</div>


<div>  wfc_extrapolation = "second_order",</div><div>/</div><div>ATOMIC_SPECIES</div></div><div><div>H  1.00794  C.pbe-rrkjus.UPF</div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS {bohr}</div>


<div> H   -2.4165936061    0.0000000000    0.0000000000</div><div> H    0.0000000000    0.0000000000    0.0000000000</div><div> H    0.8243346657    0.0000000000    0.0000000000</div><div>INTERMEDIATE_IMAGE 1 </div><div>

ATOMIC_POSITIONS {bohr}</div>
<div>H    0.0000000000    0.0000000000    0.0000000000</div><div>H    0.0000000000    0.0000000000    0.0000000000</div><div>H    0.0000000000    0.0000000000    0.0000000000</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS {bohr}</div>


<div> H   -0.8243346657    0.0000000000    0.0000000000</div><div> H    0.0000000000    0.0000000000    0.0000000000</div><div> H    2.4165936061    0.0000000000    0.0000000000</div><div>END_POSITIONS</div><div>K_POINTS { gamma }</div>


<div>CELL_PARAMETERS { cubic }</div><div>  12.00000  0.00000  0.00000</div><div>   0.00000  5.00000  0.00000</div><div>   0.00000  0.00000  5.00000</div><div>END_ENGINE_INPUT</div><div>END</div></div><div><br></div><div>

Thanks!</div>
<div><br></div><div>Patricia Paredes-Olivera</div><div>INFIQC</div><div>Universidad Nacional de Córdoba - Argentina.</div><div><br></div><div><br></div>
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