[Pw_forum] NEB calculations stopped at the beginning

[Giuseppe Mattioli]

Dear Jibiao Li
This is written into the neb example01...

$ECHO
$ECHO "!!! Beware: neb.x DOES NOT READ FROM STANDARD INPUT"
$ECHO "!!! run as 'neb.x -inp input_file_name > output_file_name'"
$ECHO

HTH
Giuseppe

Quoting Jibiao Li <jibiaoli at foxmail.com>:

> Dear QE community,
>
>
> The NEB example 01 works fine to me when I run the run_example  
> script. But I encountered a problem when trying to run the exactly  
> same input by the command: mpirun -np 2 neb.x <H2+H.in> H2+H.out
>
>
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from string_methods : error #         1
>      Neither a file to parse nor input files for each image found
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
> Could you please help me resolve this problem?
>
>
> Best
>
>
> Jibiao Li
>
>
> Yangtze Normal University, China
>
>
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>   restart_mode      = 'from_scratch'
>   string_method     = 'neb',
>   nstep_path        = 20,
>   ds                = 2.D0,
>   opt_scheme        = "broyden",
>   num_of_images     = 7,
>   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/bmllzr/codes/espresso-6.1/tempdir",
>   pseudo_dir     = "/home/bmllzr/codes/espresso-6.1/pseudo",
> /
> &SYSTEM
>   ibrav                  = 0,
>   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 { bohr }
>   12.00000  0.00000  0.00000
>    0.00000  5.00000  0.00000
>    0.00000  0.00000  5.00000
> END_ENGINE_INPUT
> END



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>