[QE-users] NEB error: End of file

[Michal Krompiec]

Never mind my post - the line "BEGIN_POSITIONS" was missing.
Michal

On Mon, 11 Mar 2019 at 09:26, Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> Hello,
> I'm struggling with my first NEB calculation, NEB crashes with the
> following error:
> input file: neb1.in, output file: neb1.out
> At line 116 of file path_gen_inputs.f90 (unit = 99, file = 'neb1.in')
> Fortran runtime error: End of file
>
> I understand that this is because the parser can't find something in my
> input file, correct? Can anybody please point me to where the problem is?
> This is my input file (without the actual atom positions):
>
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>   restart_mode      = 'from_scratch'
>   nstep_path        = 20,
>   opt_scheme        = "broyden",
>   num_of_images     = 10,
>   minimum_image     = .false.
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
>   prefix         = "reaction"
> /
> &SYSTEM
>   dftd3_version = 3,
>   vdw_corr = 'dft-d3',
>    ecutwfc          = 40
>    ecutrho          = 320
>    occupations      = 'fixed'
>    input_dft        = 'pbe'
>    assume_isolated  = '2D'
>    ntyp             = 4
>    nat              = 171
>    ibrav            = 0
> /
> &ELECTRONS
>    electron_maxstep = 1000
>    mixing_mode= 'local-TF'
>    conv_thr = 1e-7
> /
>
> ATOMIC_SPECIES
> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
> Si 28.085 Si.pbe-n-kjpaw_psl.1.0.0.UPF
> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
> Cl 35.45 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
>
> FIRST_IMAGE
> ATOMIC_POSITIONS angstrom
> ...atoms go here...
> LAST_IMAGE
> ATOMIC_POSITIONS angstrom
> ...atoms go here...
> END_POSITIONS
> K_POINTS {automatic}
> 3 3 1  0 0 0
> CELL_PARAMETERS {angstrom}
> 17.43047000000000 0.00000000000000 0.00000000000000
> 0.00000000000000 10.14946000000000 0.00000000000000
> 0.00000000000000 0.00000000000000 39.00000000000000
> END_ENGINE_INPUT
> END
>
> Thanks,
> Michal
>
> Dr. Michal Krompiec
>
> School of Chemistry, University of Southampton &  Merck KGaA
>
>
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