Dear Patricia, the parser that generates the input files for "pw" does not recognize INTERMEDIATE_IMAGE 1. Independetly of the number of intermediate images that you have, you have to write just INTERMEDIATE_IMAGE.<br>
<br>cheers<br><br>Layla<br><br><div class="gmail_quote">2011/5/3 Patricia Alejandra Paredes-Olivera <span dir="ltr"><<a href="mailto:patricia.a.paredes@gmail.com">patricia.a.paredes@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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><div></div><div class="h5"><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" target="_blank">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><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>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>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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<br></blockquote></div><br><br clear="all"><br>-- <br><font color="#888888">###---------> Arles V. <---------###<br>
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