[QE-users] NEB doesn't start

Levin Rojas, Natalia natalia.levin at cec.mpg.de
Tue Sep 7 16:51:41 CEST 2021


Dear All,

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:


Message from routine path_gen_inputs:
     key word BEGIN missing

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  path_read_namelists (1):
      reading namelist path
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I tried to leave a blank line before the BEGIN or remove it, but it doesn't work either ways.

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.

Thank you very much in advance,
All the best,

Dr. Natalia Levin Rojas
Molecular Catalysis
Max Planck Institute for Chemical Energy Conversion
Muelheim an der Ruhr, Germany


! Test NEB TS1. First: 192-03. Int: 192-01 step 1. Last: 197-01
BEGIN

BEGIN_PATH_INPUT
&PATH
    string_method = 'neb',
    num_of_images = 8,
    CI_scheme     = 'auto',
    path_thr      = 0.05,
    nstep_path    = 100,
    opt_scheme    = 'broyden',
    k_max         = 0.3,
    k_min         = 0.15,
    use_freezing  = .true.,
/
END_PATH_INPUT

BEGIN_ENGINE_INPUT
&CONTROL
    pseudo_dir    = '/home/levin-rojas/pseudopot'
/
&SYSTEM
    a                         =  1.10912e+01,
    c                         =  3.71834e+01,
    ecutrho                   =  448,
    ecutwfc                   =  36,
    ibrav                     = 4,
    nat                       = 77,
    nspin                     = 2,
    ntyp                      = 4,
    degauss                   =  0.04,
    occupations               = 'smearing',
    smearing                  = 'marzari-vanderbilt',
    starting_magnetization(1) =  2.00000e-01,
    vdw_corr                  = 'DFT-D3',
/
&ELECTRONS
    mixing_beta      =  0.7,
    mixing_mode      = 'local-TF',
    startingpot      = "atomic",
    startingwfc      = "atomic+random",
/

ATOMIC_SPECIES
Pd   106.42000  Pd.pbe-n-kjpaw_psl.1.0.0.UPF.txt
C     12.011     C.pbe-n-kjpaw_psl.1.0.0.UPF.txt
O     15.999     O.pbe-n-kjpaw_psl.1.0.0.UPF.txt
H     1.0079     H.pbe-kjpaw_psl.1.0.0.UPF.txt
K_POINTS gamma

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS
Pd       1.386432200      0.800457744     21.809313990 0 0 0
Pd       4.159235351      0.800467089     21.809295672 0 0 0
Pd       6.931951648      0.800467089     21.809295672 0 0 0
Pd       9.704754800      0.800457744     21.809313990 0 0 0
Pd       0.000000000      3.201786068     21.809302318 0 0 0
Pd       2.772842367      3.201770400     21.809295672 0 0 0
Pd       5.545594000      3.201750000     21.809283258 0 0 0
Pd       8.318345632      3.201770400     21.809295672 0 0 0
Pd      -1.386407086      5.603057754     21.809296351 0 0 0
Pd       1.386407086      5.603057754     21.809296351 0 0 0
Pd       4.159200016      5.603013509     21.809295672 0 0 0
Pd       6.931986984      5.603013509     21.809295672 0 0 0
Pd      -2.772765764      8.004356966     21.809302318 0 0 0
Pd       0.000000000      8.004385491     21.809296351 0 0 0
Pd       2.772765764      8.004356966     21.809302318 0 0 0
Pd       5.545594000      8.004335509     21.809313990 0 0 0
Pd       0.000000000      1.600894986     19.526857278 0 0 0
Pd       2.772834299      1.600896535     19.526825114 0 0 0
Pd       5.545594000      1.600896794     19.526796516 0 0 0
Pd       8.318353700      1.600896535     19.526825114 0 0 0
Pd      -1.386420505      4.002198314     19.526822830 0 0 0
Pd       1.386420505      4.002198314     19.526822830 0 0 0
Pd       4.159213874      4.002177102     19.526796516 0 0 0
Pd       6.931973126      4.002177102     19.526796516 0 0 0
Pd      -2.772799320      6.403475352     19.526822830 0 0 0
Pd       0.000000000      6.403500000     19.526824890 0 0 0
Pd       2.772799320      6.403475352     19.526822830 0 0 0
Pd       5.545594000      6.403456929     19.526825114 0 0 0
Pd      -4.159177692      8.804803007     19.526857278 0 0 0
Pd      -1.386377815      8.804827333     19.526822830 0 0 0
Pd       1.386377814      8.804827333     19.526822830 0 0 0
Pd       4.159177691      8.804803007     19.526857278 0 0 0
Pd       0.000000000      0.000000000     17.263979000 0 0 0
Pd       5.545594000      0.000000000     17.263979000 0 0 0
Pd       8.318391000      0.000000000     17.263979000 0 0 0
Pd      -1.386398000      2.401313000     17.263979000 0 0 0
Pd       1.386398000      2.401313000     17.263979000 0 0 0
Pd       4.159195000      2.401313000     17.263979000 0 0 0
Pd       6.931992000      2.401313000     17.263979000 0 0 0
Pd      -2.772797000      4.802625000     17.263979000 0 0 0
Pd       0.000000000      4.802625000     17.263979000 0 0 0
Pd       2.772797000      4.802625000     17.263979000 0 0 0
Pd       5.545594000      4.802625000     17.263979000 0 0 0
Pd      -4.159195000      7.203938000     17.263979000 0 0 0
Pd      -1.386398000      7.203938000     17.263979000 0 0 0
Pd       1.386398000      7.203938000     17.263979000 0 0 0
Pd       4.159195000      7.203938000     17.263979000 0 0 0
Pd      -2.772797000      9.605250000     17.263979000 0 0 0
Pd       1.386398000      0.800438000     15.000000000 0 0 0
Pd       4.159195000      0.800438000     15.000000000 0 0 0
Pd       6.931992000      0.800438000     15.000000000 0 0 0
Pd       9.704789000      0.800438000     15.000000000 0 0 0
Pd       0.000000000      3.201750000     15.000000000 0 0 0
Pd       2.772797000      3.201750000     15.000000000 0 0 0
Pd       5.545594000      3.201750000     15.000000000 0 0 0
Pd       8.318391000      3.201750000     15.000000000 0 0 0
Pd      -1.386398000      5.603063000     15.000000000 0 0 0
Pd       1.386398000      5.603063000     15.000000000 0 0 0
Pd       4.159195000      5.603063000     15.000000000 0 0 0
Pd       6.931992000      5.603063000     15.000000000 0 0 0
Pd      -2.772797000      8.004375000     15.000000000 0 0 0
Pd       0.000000000      8.004375000     15.000000000 0 0 0
Pd       2.772797000      8.004375000     15.000000000 0 0 0
Pd       5.545594000      8.004375000     15.000000000 0 0 0
C        2.567874222      4.260825992     23.905626541
C        1.915809784      2.990793474     23.881925248
C        0.477810093      3.261300433     23.891784004
O        0.299467266      4.619029199     24.257067233
C        1.512310634      5.253467330     23.964156038
H        3.595436873      4.464112826     24.196826419
H        2.349820487      2.046559628     24.208903063
H       -0.238893503      2.605972943     24.390721160
C        1.575240780      6.694704705     24.149982975
O        2.637473079      7.375832342     24.057314340
H        0.608618388      7.168554895     24.427369498
H        5.678854214      6.563648210     22.685070977
H        5.646587576      4.670628238     22.665355974
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS
Pd       1.386432200      0.800457744     21.809313990 0 0 0
Pd       4.159235351      0.800467089     21.809295672 0 0 0
Pd       6.931951648      0.800467089     21.809295672 0 0 0
Pd       9.704754800      0.800457744     21.809313990 0 0 0
Pd       0.000000000      3.201786068     21.809302318 0 0 0
Pd       2.772842367      3.201770400     21.809295672 0 0 0
Pd       5.545594000      3.201750000     21.809283258 0 0 0
Pd       8.318345632      3.201770400     21.809295672 0 0 0
Pd      -1.386407086      5.603057754     21.809296351 0 0 0
Pd       1.386407086      5.603057754     21.809296351 0 0 0
Pd       4.159200016      5.603013509     21.809295672 0 0 0
Pd       6.931986984      5.603013509     21.809295672 0 0 0
Pd      -2.772765764      8.004356966     21.809302318 0 0 0
Pd       0.000000000      8.004385491     21.809296351 0 0 0
Pd       2.772765764      8.004356966     21.809302318 0 0 0
Pd       5.545594000      8.004335509     21.809313990 0 0 0
Pd       0.000000000      1.600894986     19.526857278 0 0 0
Pd       2.772834299      1.600896535     19.526825114 0 0 0
Pd       5.545594000      1.600896794     19.526796516 0 0 0
Pd       8.318353700      1.600896535     19.526825114 0 0 0
Pd      -1.386420505      4.002198314     19.526822830 0 0 0
Pd       1.386420505      4.002198314     19.526822830 0 0 0
Pd       4.159213874      4.002177102     19.526796516 0 0 0
Pd       6.931973126      4.002177102     19.526796516 0 0 0
Pd      -2.772799320      6.403475352     19.526822830 0 0 0
Pd       0.000000000      6.403500000     19.526824890 0 0 0
Pd       2.772799320      6.403475352     19.526822830 0 0 0
Pd       5.545594000      6.403456929     19.526825114 0 0 0
Pd      -4.159177692      8.804803007     19.526857278 0 0 0
Pd      -1.386377815      8.804827333     19.526822830 0 0 0
Pd       1.386377814      8.804827333     19.526822830 0 0 0
Pd       4.159177691      8.804803007     19.526857278 0 0 0
Pd       0.000000000      0.000000000     17.263979000 0 0 0
Pd       5.545594000      0.000000000     17.263979000 0 0 0
Pd       8.318391000      0.000000000     17.263979000 0 0 0
Pd      -1.386398000      2.401313000     17.263979000 0 0 0
Pd       1.386398000      2.401313000     17.263979000 0 0 0
Pd       4.159195000      2.401313000     17.263979000 0 0 0
Pd       6.931992000      2.401313000     17.263979000 0 0 0
Pd      -2.772797000      4.802625000     17.263979000 0 0 0
Pd       0.000000000      4.802625000     17.263979000 0 0 0
Pd       2.772797000      4.802625000     17.263979000 0 0 0
Pd       5.545594000      4.802625000     17.263979000 0 0 0
Pd      -4.159195000      7.203938000     17.263979000 0 0 0
Pd      -1.386398000      7.203938000     17.263979000 0 0 0
Pd       1.386398000      7.203938000     17.263979000 0 0 0
Pd       4.159195000      7.203938000     17.263979000 0 0 0
Pd      -2.772797000      9.605250000     17.263979000 0 0 0
Pd       1.386398000      0.800438000     15.000000000 0 0 0
Pd       4.159195000      0.800438000     15.000000000 0 0 0
Pd       6.931992000      0.800438000     15.000000000 0 0 0
Pd       9.704789000      0.800438000     15.000000000 0 0 0
Pd       0.000000000      3.201750000     15.000000000 0 0 0
Pd       2.772797000      3.201750000     15.000000000 0 0 0
Pd       5.545594000      3.201750000     15.000000000 0 0 0
Pd       8.318391000      3.201750000     15.000000000 0 0 0
Pd      -1.386398000      5.603063000     15.000000000 0 0 0
Pd       1.386398000      5.603063000     15.000000000 0 0 0
Pd       4.159195000      5.603063000     15.000000000 0 0 0
Pd       6.931992000      5.603063000     15.000000000 0 0 0
Pd      -2.772797000      8.004375000     15.000000000 0 0 0
Pd       0.000000000      8.004375000     15.000000000 0 0 0
Pd       2.772797000      8.004375000     15.000000000 0 0 0
Pd       5.545594000      8.004375000     15.000000000 0 0 0
C        2.711270539      4.310686624     24.028320686
C        2.027418790      3.066269615     24.014166095
C        0.607164253      3.367024373     24.034076304
O        0.463340036      4.722161989     24.387848324
C        1.687824629      5.333052425     24.087654477
H        3.750659172      4.485494864     24.324670235
H        2.441218355      2.100994828     24.327641253
H       -0.130052559      2.730192969     24.529485308
C        1.766457871      6.747699207     24.231935277
O        2.863311173      7.442186700     24.139719201
H        0.827072219      7.271015086     24.515085685
H        5.493932073      6.444670297     22.820300346
H        4.265124113      6.972967627     23.367014588
LAST_IMAGE
ATOMIC_POSITIONS
Pd       1.386432200      0.800457744     21.809313990 0 0 0
Pd       4.159235351      0.800467089     21.809295672 0 0 0
Pd       6.931951648      0.800467089     21.809295672 0 0 0
Pd       9.704754800      0.800457744     21.809313990 0 0 0
Pd       0.000000000      3.201786068     21.809302318 0 0 0
Pd       2.772842367      3.201770400     21.809295672 0 0 0
Pd       5.545594000      3.201750000     21.809283258 0 0 0
Pd       8.318345632      3.201770400     21.809295672 0 0 0
Pd      -1.386407086      5.603057754     21.809296351 0 0 0
Pd       1.386407086      5.603057754     21.809296351 0 0 0
Pd       4.159200016      5.603013509     21.809295672 0 0 0
Pd       6.931986984      5.603013509     21.809295672 0 0 0
Pd      -2.772765764      8.004356966     21.809302318 0 0 0
Pd       0.000000000      8.004385491     21.809296351 0 0 0
Pd       2.772765764      8.004356966     21.809302318 0 0 0
Pd       5.545594000      8.004335509     21.809313990 0 0 0
Pd       0.000000000      1.600894986     19.526857278 0 0 0
Pd       2.772834299      1.600896535     19.526825114 0 0 0
Pd       5.545594000      1.600896794     19.526796516 0 0 0
Pd       8.318353700      1.600896535     19.526825114 0 0 0
Pd      -1.386420505      4.002198314     19.526822830 0 0 0
Pd       1.386420505      4.002198314     19.526822830 0 0 0
Pd       4.159213874      4.002177102     19.526796516 0 0 0
Pd       6.931973126      4.002177102     19.526796516 0 0 0
Pd      -2.772799320      6.403475352     19.526822830 0 0 0
Pd       0.000000000      6.403500000     19.526824890 0 0 0
Pd       2.772799320      6.403475352     19.526822830 0 0 0
Pd       5.545594000      6.403456929     19.526825114 0 0 0
Pd      -4.159177692      8.804803007     19.526857278 0 0 0
Pd      -1.386377815      8.804827333     19.526822830 0 0 0
Pd       1.386377814      8.804827333     19.526822830 0 0 0
Pd       4.159177691      8.804803007     19.526857278 0 0 0
Pd       0.000000000      0.000000000     17.263979000 0 0 0
Pd       5.545594000      0.000000000     17.263979000 0 0 0
Pd       8.318391000      0.000000000     17.263979000 0 0 0
Pd      -1.386398000      2.401313000     17.263979000 0 0 0
Pd       1.386398000      2.401313000     17.263979000 0 0 0
Pd       4.159195000      2.401313000     17.263979000 0 0 0
Pd       6.931992000      2.401313000     17.263979000 0 0 0
Pd      -2.772797000      4.802625000     17.263979000 0 0 0
Pd       0.000000000      4.802625000     17.263979000 0 0 0
Pd       2.772797000      4.802625000     17.263979000 0 0 0
Pd       5.545594000      4.802625000     17.263979000 0 0 0
Pd      -4.159195000      7.203938000     17.263979000 0 0 0
Pd      -1.386398000      7.203938000     17.263979000 0 0 0
Pd       1.386398000      7.203938000     17.263979000 0 0 0
Pd       4.159195000      7.203938000     17.263979000 0 0 0
Pd      -2.772797000      9.605250000     17.263979000 0 0 0
Pd       1.386398000      0.800438000     15.000000000 0 0 0
Pd       4.159195000      0.800438000     15.000000000 0 0 0
Pd       6.931992000      0.800438000     15.000000000 0 0 0
Pd       9.704789000      0.800438000     15.000000000 0 0 0
Pd       0.000000000      3.201750000     15.000000000 0 0 0
Pd       2.772797000      3.201750000     15.000000000 0 0 0
Pd       5.545594000      3.201750000     15.000000000 0 0 0
Pd       8.318391000      3.201750000     15.000000000 0 0 0
Pd      -1.386398000      5.603063000     15.000000000 0 0 0
Pd       1.386398000      5.603063000     15.000000000 0 0 0
Pd       4.159195000      5.603063000     15.000000000 0 0 0
Pd       6.931992000      5.603063000     15.000000000 0 0 0
Pd      -2.772797000      8.004375000     15.000000000 0 0 0
Pd       0.000000000      8.004375000     15.000000000 0 0 0
Pd       2.772797000      8.004375000     15.000000000 0 0 0
Pd       5.545594000      8.004375000     15.000000000 0 0 0
C        2.540885890      3.735209020     23.926779070
C        1.727818936      2.558483583     23.854292315
C        0.343614362      3.000007727     23.888496540
O        0.321582534      4.336304128     24.337615992
C        1.599812311      4.840434906     24.104858586
H        3.567859052      3.774723759     24.286983755
H        2.054461589      1.548294454     24.107837179
H       -0.458456785      2.401973932     24.323450447
C        1.762579424      6.209946582     24.297218953
O        2.938590502      6.853922778     24.426973360
H        0.900626834      6.796954642     24.619040980
H        3.644854360      6.423744461     23.846229829
H        5.548529664      4.813666224     22.666168987
END_POSITIONS

END_ENGINE_INPUT
END


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