<div dir="ltr"><div>The command "neb.x -in <i>your-input-file</i>" should produce four files: <br></div><div> neb.dat <a href="http://pw_1.in">pw_1.in</a> <a href="http://pw_2.in">pw_2.in</a> <a href="http://pw_3.in">pw_3.in</a></div><div>Does it? neb.dat should look like this:</div><div>&PATH<br> string_method = 'neb',<br> num_of_images = 8,<br> CI_scheme = 'auto',<br> path_thr = 0.05,<br> nstep_path = 100,<br> opt_scheme = 'broyden',<br> k_max = 0.3,<br> k_min = 0.15,<br> use_freezing = .true.,<br>/<br></div><div>The error typically occurs if file neb.dat is empty.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 7, 2021 at 4:52 PM Levin Rojas, Natalia <<a href="mailto:natalia.levin@cec.mpg.de">natalia.levin@cec.mpg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="EN-US">
<div class="gmail-m_-6700437807469090674WordSection1">
<p class="MsoNormal">Dear All, <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I am using v. 6.7 and would like to run a NEB calculation. The job doesn’t start and I get the following error message:
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black">Message from routine path_gen_inputs:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"> key word BEGIN missing<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"> Error in routine path_read_namelists (1):<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"> reading namelist path<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-family:Consolas;color:black"> stopping ...<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I tried to leave a blank line before the BEGIN or remove it, but it doesn’t work either ways.
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Could you please let me know what mistake I am doing? I made sure that I only have LF at the end of each line. I send you here below my input.
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Thank you very much in advance, <u></u><u></u></p>
<p class="MsoNormal">All the best, <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Dr. Natalia Levin Rojas<u></u><u></u></p>
<p class="MsoNormal">Molecular Catalysis<u></u><u></u></p>
<p class="MsoNormal">Max Planck Institute for Chemical Energy Conversion<u></u><u></u></p>
<p class="MsoNormal">Muelheim an der Ruhr, Germany <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">! Test NEB TS1. First: 192-03. Int: 192-01 step 1. Last: 197-01<u></u><u></u></p>
<p class="MsoNormal">BEGIN<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">BEGIN_PATH_INPUT<u></u><u></u></p>
<p class="MsoNormal">&PATH<u></u><u></u></p>
<p class="MsoNormal"> string_method = 'neb',<u></u><u></u></p>
<p class="MsoNormal"> num_of_images = 8,<u></u><u></u></p>
<p class="MsoNormal"> CI_scheme = 'auto',<u></u><u></u></p>
<p class="MsoNormal"> path_thr = 0.05,<u></u><u></u></p>
<p class="MsoNormal"> nstep_path = 100,<u></u><u></u></p>
<p class="MsoNormal"> opt_scheme = 'broyden',<u></u><u></u></p>
<p class="MsoNormal"> k_max = 0.3,<u></u><u></u></p>
<p class="MsoNormal"> k_min = 0.15,<u></u><u></u></p>
<p class="MsoNormal"> use_freezing = .true.,<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">END_PATH_INPUT<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">BEGIN_ENGINE_INPUT<u></u><u></u></p>
<p class="MsoNormal"><span lang="ES-AR">&CONTROL<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> pseudo_dir = '/home/levin-rojas/pseudopot'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">&SYSTEM<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> a = 1.10912e+01,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> c = 3.71834e+01,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE"> </span><span lang="ES-AR">ecutrho = 448,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> ecutwfc = 36,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> ibrav = 4,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> nat = 77,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> nspin = 2,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR"> </span>ntyp = 4,<u></u><u></u></p>
<p class="MsoNormal"> degauss = 0.04,<u></u><u></u></p>
<p class="MsoNormal"> occupations = 'smearing',<u></u><u></u></p>
<p class="MsoNormal"> smearing = 'marzari-vanderbilt',<u></u><u></u></p>
<p class="MsoNormal"> starting_magnetization(1) = 2.00000e-01,<u></u><u></u></p>
<p class="MsoNormal"> vdw_corr = 'DFT-D3',<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal">&ELECTRONS<u></u><u></u></p>
<p class="MsoNormal"> mixing_beta = 0.7,<u></u><u></u></p>
<p class="MsoNormal"> mixing_mode = 'local-TF',<u></u><u></u></p>
<p class="MsoNormal"> startingpot = "atomic",<u></u><u></u></p>
<p class="MsoNormal"> startingwfc = "atomic+random",<u></u><u></u></p>
<p class="MsoNormal">/<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">ATOMIC_SPECIES<u></u><u></u></p>
<p class="MsoNormal">Pd 106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF.txt<u></u><u></u></p>
<p class="MsoNormal">K_POINTS gamma<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">BEGIN_POSITIONS<u></u><u></u></p>
<p class="MsoNormal">FIRST_IMAGE<u></u><u></u></p>
<p class="MsoNormal">ATOMIC_POSITIONS<u></u><u></u></p>
<p class="MsoNormal">Pd 1.386432200 0.800457744 21.809313990 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 4.159235351 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 6.931951648 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704754800 0.800457744 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201786068 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772842367 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 21.809283258 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318345632 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159200016 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931986984 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004385491 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 8.004335509 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 1.600894986 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772834299 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 1.600896794 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318353700 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159213874 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931973126 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 6.403500000 19.526824890 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 6.403456929 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -4.159177692 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386377815 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386377814 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159177691 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 9.605250000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704789000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd 5.545594000 8.004375000 15.000000000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">C 2.567874222 4.260825992 23.905626541<u></u><u></u></p>
<p class="MsoNormal">C 1.915809784 2.990793474 23.881925248<u></u><u></u></p>
<p class="MsoNormal">C 0.477810093 3.261300433 23.891784004<u></u><u></u></p>
<p class="MsoNormal">O 0.299467266 4.619029199 24.257067233<u></u><u></u></p>
<p class="MsoNormal">C 1.512310634 5.253467330 23.964156038<u></u><u></u></p>
<p class="MsoNormal">H 3.595436873 4.464112826 24.196826419<u></u><u></u></p>
<p class="MsoNormal">H 2.349820487 2.046559628 24.208903063<u></u><u></u></p>
<p class="MsoNormal">H -0.238893503 2.605972943 24.390721160<u></u><u></u></p>
<p class="MsoNormal">C 1.575240780 6.694704705 24.149982975<u></u><u></u></p>
<p class="MsoNormal">O 2.637473079 7.375832342 24.057314340<u></u><u></u></p>
<p class="MsoNormal">H 0.608618388 7.168554895 24.427369498<u></u><u></u></p>
<p class="MsoNormal">H 5.678854214 6.563648210 22.685070977<u></u><u></u></p>
<p class="MsoNormal">H 5.646587576 4.670628238 22.665355974<u></u><u></u></p>
<p class="MsoNormal">INTERMEDIATE_IMAGE<u></u><u></u></p>
<p class="MsoNormal">ATOMIC_POSITIONS<u></u><u></u></p>
<p class="MsoNormal">Pd 1.386432200 0.800457744 21.809313990 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 4.159235351 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 6.931951648 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 9.704754800 0.800457744 21.809313990 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 0.000000000 3.201786068 21.809302318 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 2.772842367 3.201770400 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 5.545594000 3.201750000 21.809283258 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318345632 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159200016 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931986984 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004385491 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 8.004335509 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 1.600894986 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772834299 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 1.600896794 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318353700 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159213874 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd 6.931973126 4.002177102 19.526796516 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 0.000000000 6.403500000 19.526824890 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 6.403456929 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -4.159177692 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386377815 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386377814 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159177691 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd 5.545594000 4.802625000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 9.605250000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704789000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">Pd 0.000000000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">Pd 2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">Pd 5.545594000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 2.711270539 4.310686624 24.028320686<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 2.027418790 3.066269615 24.014166095<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 0.607164253 3.367024373 24.034076304<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">O 0.463340036 4.722161989 24.387848324<u></u><u></u></span></p>
<p class="MsoNormal">C 1.687824629 5.333052425 24.087654477<u></u><u></u></p>
<p class="MsoNormal">H 3.750659172 4.485494864 24.324670235<u></u><u></u></p>
<p class="MsoNormal">H 2.441218355 2.100994828 24.327641253<u></u><u></u></p>
<p class="MsoNormal">H -0.130052559 2.730192969 24.529485308<u></u><u></u></p>
<p class="MsoNormal">C 1.766457871 6.747699207 24.231935277<u></u><u></u></p>
<p class="MsoNormal">O 2.863311173 7.442186700 24.139719201<u></u><u></u></p>
<p class="MsoNormal">H 0.827072219 7.271015086 24.515085685<u></u><u></u></p>
<p class="MsoNormal">H 5.493932073 6.444670297 22.820300346<u></u><u></u></p>
<p class="MsoNormal">H 4.265124113 6.972967627 23.367014588<u></u><u></u></p>
<p class="MsoNormal">LAST_IMAGE<u></u><u></u></p>
<p class="MsoNormal">ATOMIC_POSITIONS<u></u><u></u></p>
<p class="MsoNormal">Pd 1.386432200 0.800457744 21.809313990 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 4.159235351 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 6.931951648 0.800467089 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 9.704754800 0.800457744 21.809313990 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 0.000000000 3.201786068 21.809302318 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 2.772842367 3.201770400 21.809295672 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 21.809283258 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318345632 3.201770400 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386407086 5.603057754 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159200016 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931986984 5.603013509 21.809295672 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004385491 21.809296351 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772765764 8.004356966 21.809302318 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 8.004335509 21.809313990 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 1.600894986 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772834299 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 1.600896794 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318353700 1.600896535 19.526825114 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386420505 4.002198314 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159213874 4.002177102 19.526796516 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd 6.931973126 4.002177102 19.526796516 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 0.000000000 6.403500000 19.526824890 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 2.772799320 6.403475352 19.526822830 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 5.545594000 6.403456929 19.526825114 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -4.159177692 8.804803007 19.526857278 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386377815 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386377814 8.804827333 19.526822830 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159177691 8.804803007 19.526857278 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 0.000000000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 2.401313000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd -2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 0.000000000 4.802625000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 2.772797000 4.802625000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 5.545594000 4.802625000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd -1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 1.386398000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 4.159195000 7.203938000 17.263979000 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 9.605250000 17.263979000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 4.159195000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 6.931992000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 9.704789000 0.800438000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 8.318391000 3.201750000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd -1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 1.386398000 5.603063000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal">Pd 4.159195000 5.603063000 15.000000000 0 0 0<u></u><u></u></p>
<p class="MsoNormal">Pd 6.931992000 5.603063000 15.000000000 0 0 0<u></u><u></u></p>
<p class="MsoNormal"><span lang="DE">Pd -2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 0.000000000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 2.772797000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">Pd 5.545594000 8.004375000 15.000000000 0 0 0<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">C 2.540885890 3.735209020 23.926779070<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE">C 1.727818936 2.558483583 23.854292315<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 0.343614362 3.000007727 23.888496540<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">O 0.321582534 4.336304128 24.337615992<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 1.599812311 4.840434906 24.104858586<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H 3.567859052 3.774723759 24.286983755<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H 2.054461589 1.548294454 24.107837179<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H -0.458456785 2.401973932 24.323450447<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">C 1.762579424 6.209946582 24.297218953<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">O 2.938590502 6.853922778 24.426973360<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H 0.900626834 6.796954642 24.619040980<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="ES-AR">H 3.644854360 6.423744461 23.846229829<u></u><u></u></span></p>
<p class="MsoNormal">H 5.548529664 4.813666224 22.666168987<u></u><u></u></p>
<p class="MsoNormal">END_POSITIONS<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">END_ENGINE_INPUT<u></u><u></u></p>
<p class="MsoNormal">END<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>