[Pw_forum] neb.x with intermediate images

[Layla Martin-Samos]

Dear Patricia, the parser that generates the input files for "pw" does not
recognize INTERMEDIATE_IMAGE 1. Independetly of the number of intermediate
images that you have, you have to write just INTERMEDIATE_IMAGE.

cheers

Layla

2011/5/3 Patricia Alejandra Paredes-Olivera <patricia.a.paredes at gmail.com>

> 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.
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>> ###--------->   Arles V.   <---------###
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110503/b506fa3d/attachment-0001.htm