[Pw_forum] neb.x with intermediate images

[Arles V. Gil Rebaza]

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 Física 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 Córdoba - Argentina.
>
>
>
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>


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