If you look in your input file, the intermediate atomic position are wrong. Is impossible put 3 atoms in the same xyz position.
INTERMEDIATE_IMAGE 1 ATOMIC_POSITIONS {bohr} H 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000 Best. PhD std. Arles V. Gil Rebaza Instituto de F?sica La Plata La Plata - Argentina 2011/5/2 Patricia Alejandra Paredes-Olivera <patricia.a.paredes at gmail.com> > When I run neb.x with intermediate images I get a message of error: > > forrtl: severe (24): end-of-file during read, unit 99, file > /home/patricia/neb/prueba.in > Image PC Routine Line Source > neb.x 000000000097F7DD Unknown Unknown Unknown > neb.x 000000000097E2E5 Unknown Unknown Unknown > neb.x 0000000000914D29 Unknown Unknown Unknown > neb.x 00000000008AA1CA Unknown Unknown Unknown > neb.x 00000000008A99C0 Unknown Unknown Unknown > neb.x 00000000008D5970 Unknown Unknown Unknown > neb.x 0000000000455233 path_gen_inputs_ 164 > path_gen_inputs.f90 > neb.x 0000000000436DD4 MAIN__ 89 neb.f90 > neb.x 0000000000436C22 Unknown Unknown Unknown > libc.so.6 0000003F51A1D974 Unknown Unknown Unknown > neb.x 0000000000436B49 Unknown Unknown Unknown > > The input file is the one provided with the example17 with 1 intermediate > image: > > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch' > string_method = 'neb', > nstep_path = 20, > ds = 2.D0, > opt_scheme = "broyden", > num_of_images = 3, > k_max = 0.3D0, > k_min = 0.2D0, > CI_scheme = "auto", > path_thr = 0.1D0, > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = "prueba" > outdir = "/tmp", > pseudo_dir = "/home/patricia/Programas/pwscf/pseudo", > / > &SYSTEM > ibrav = 0, > celldm(1) = 1.D0, > nat = 3, > ntyp = 1, > ecutwfc = 20.0D0, > ecutrho = 100.0D0, > occupations = "smearing", > degauss = 0.03D0, > / > &ELECTRONS > conv_thr = 1.D-8, > mixing_beta = 0.3D0, > / > &IONS > pot_extrapolation = "second_order", > wfc_extrapolation = "second_order", > / > ATOMIC_SPECIES > H 1.00794 C.pbe-rrkjus.UPF > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS {bohr} > H -2.4165936061 0.0000000000 0.0000000000 > H 0.0000000000 0.0000000000 0.0000000000 > H 0.8243346657 0.0000000000 0.0000000000 > INTERMEDIATE_IMAGE 1 > ATOMIC_POSITIONS {bohr} > H 0.0000000000 0.0000000000 0.0000000000 > H 0.0000000000 0.0000000000 0.0000000000 > H 0.0000000000 0.0000000000 0.0000000000 > LAST_IMAGE > ATOMIC_POSITIONS {bohr} > H -0.8243346657 0.0000000000 0.0000000000 > H 0.0000000000 0.0000000000 0.0000000000 > H 2.4165936061 0.0000000000 0.0000000000 > END_POSITIONS > K_POINTS { gamma } > CELL_PARAMETERS { cubic } > 12.00000 0.00000 0.00000 > 0.00000 5.00000 0.00000 > 0.00000 0.00000 5.00000 > END_ENGINE_INPUT > END > > Thanks! > > Patricia Paredes-Olivera > INFIQC > Universidad Nacional de C?rdoba - Argentina. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110502/8945bb93/attachment.htm