[QE-users] NEB doesn't start

Paolo Giannozzi p.giannozzi at gmail.com
Tue Sep 7 17:31:42 CEST 2021


The command "neb.x -in *your-input-file*" should produce four files:
   neb.dat pw_1.in pw_2.in pw_3.in
Does it? neb.dat should look like this:
&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.,
/
The error typically occurs if file neb.dat is empty.

Paolo

On Tue, Sep 7, 2021 at 4:52 PM Levin Rojas, Natalia <
natalia.levin at cec.mpg.de> wrote:

> 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
>
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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