Never mind my post - the line "BEGIN_POSITIONS" was missing. Michal
On Mon, 11 Mar 2019 at 09:26, Michal Krompiec <michal.kromp...@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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