[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
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--
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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