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

2011-07-20 Thread WANG Wei 
Dear Layla and Prof. Giannozzi,

Thank you for your reply. I think this error which is related with PGI
fortran compiler. Because this error did not occur when I using intel
fortran. I will try to  remove it.

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

2011-07-18 Thread WANG Wei 
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.  0.  1  0  0
H0.  0.  0.  0  0  0
H1.55776676  0.  0.  1  0  0
LAST_IMAGE
ATOMIC_POSITIONS { bohr }
H   -1.55776676  0.  0.
H0.  0.  0.
H4.56670009  0.  0.
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { cubic }
  12.0  0.0  0.0
   0.0  5.0  0.0
   0.0  0.0  5.0
END_ENGINE_INPUT
END
###

Best Regards,
WANG 
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[Pw_forum] Problem with NEB.x in QE-4.3

2011-07-18 Thread Paolo Giannozzi 

On Jul 18, 2011, at 4:10 , WANG Wei wrote:

> By the way, the example17 is always failed.  I have no idea about  
> it because I am a new learner.


if you do not try to figure out what does not work and why and how to  
fix it,
you will be forever a new learner

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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

2011-07-18 Thread 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 

> 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.  0.  1  0  0
> H0.  0.  0.  0  0  0
> H1.55776676  0.  0.  1  0  0
> LAST_IMAGE
> ATOMIC_POSITIONS { bohr }
> H   -1.55776676  0.  0.
> H0.  0.  0.
> H4.56670009  0.  0.
> END_POSITIONS
> K_POINTS { gamma }
> CELL_PARAMETERS { cubic }
>   12.0  0.0  0.0
>0.0  5.0  0.0
>0.0  0.0  5.0
> END_ENGINE_INPUT
> END
> ###
>
> Best Regards,
> WANG 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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