[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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