[Pw_forum] neb.x with intermediate images

[Patricia Alejandra Paredes-Olivera]

yes, you are wright, but it is not the wrong positions the reason of the
error. I had an error pasting the coordenates in the mail!!
Patricia.


On Mon, May 2, 2011 at 7:33 PM, Arles V. Gil Rebaza <arvifis at gmail.com>wrote:

> 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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>>
>>
>
>
> --
> ###--------->   Arles V.   <---------###
>
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