[Pw_forum] Problem with NEB.x in QE-4.3

[Layla Martin-Samos]

Dear Wang, is a strange error message. Can you try with the svn espresso
version (some small bug have been fixed there for neb)? you can download it
at http://qe-forge.org/scm/?group_id=10

bests

Layla

2011/7/18 WANG Wei <wonvein at gmail.com>

> Dear QE users,
>
> When I performed a NEB test (example17) by using the command "neb.x -inp
> H2+H.in  > H2+H.out", an error occurs:
>
> parsing_file_name: H2+H.in
> PGFIO-F-209/OPEN/unit=99/'OLD' specified for file which does not exist.
>  File name = H2+H.in
>  In source file path_gen_inputs.F90, at line number 27
>
> By the way, the example17 is always failed.  I have no idea about it
> because I am a new learner.
>
> #######################################################
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>   restart_mode      = 'from_scratch'
>   string_method     = 'neb',
>   nstep_path        = 20,
>   ds                = 2.D0,
>   opt_scheme        = "broyden",
>   num_of_images     = 11,
>   k_max             = 0.3D0,
>   k_min             = 0.2D0,
>   CI_scheme         = "auto",
>   path_thr          = 0.1D0,
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
>   prefix         = "H2+H"
>   outdir         = "/home/wangvei/tmp",
>   pseudo_dir     =
> "/home/wangvei/works/quantum-espresso/espresso-4.3.1/pseudo",
> /
> &SYSTEM
>   ibrav                  = 0,
>   celldm(1)              = 1.D0,
>   nat                    = 3,
>   ntyp                   = 1,
>   ecutwfc                = 20.0D0,
>   ecutrho                = 100.0D0,
>   nspin                  = 2,
>   starting_magnetization = 0.5D0,
>   occupations            = "smearing",
>   degauss                = 0.03D0,
> /
> &ELECTRONS
>   conv_thr    = 1.D-8,
>   mixing_beta = 0.3D0,
> /
> &IONS
> /
> ATOMIC_SPECIES
> H  1.00794  HUSPBE.RRKJ3
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS { bohr }
> H   -4.56670009      0.00000000      0.00000000  1  0  0
> H    0.00000000      0.00000000      0.00000000  0  0  0
> H    1.55776676      0.00000000      0.00000000  1  0  0
> LAST_IMAGE
> ATOMIC_POSITIONS { bohr }
> H   -1.55776676      0.00000000      0.00000000
> H    0.00000000      0.00000000      0.00000000
> H    4.56670009      0.00000000      0.00000000
> 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
> #######################################################
>
> Best Regards,
> WANG <http://dict.youdao.com/search?q=new&keyfrom=E2Ctranslation>
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>
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