[Pw_forum] PWneb reads coordinates of images incorrectly

[naseem]

Dear Paolo Giannozzi

The input file, I have shown here only last few coordinates for comparison.

&CONTROL
! .control.settings.
prefix                    = 'pwneb',
pseudo_dir                = '/home/ndin/PP',

! .control.io.
verbosity                 = 'low',
disk_io                   = 'low',
wf_collect                = .false.,
outdir                    = './tmp/',

! .control.ion_relax.
etot_conv_thr             = 0.0001,
forc_conv_thr             = 0.001,
nstep                     = 200,
tprnfor                   = .true.,
tstress                   = .false.,
/

&SYSTEM
! .system.structure.
a                         = 1.0,
ibrav                     = 0,
nat                       = 56,
ntyp                      = 5,

! .system.ecut.
ecutwfc                   = 50,
ecutrho                   = 300,

! .system.occupations.
degauss                   = 0.007,
smearing                  = 'fd',
occupations               = 'smearing',

! .system.spin_pol.
nspin                     = 2,
! .system.starting_magnetization.
starting_magnetization(1) =  0.0 ,
starting_magnetization(2) =  0.0 ,
starting_magnetization(3) =  0.0 ,
starting_magnetization(4) =  0.5 ,
starting_magnetization(5) =  0.0 ,
/

&ELECTRONS
! .electrons.
diagonalization           = 'david',
mixing_mode               = 'plain',
electron_maxstep          = 300,
mixing_beta               = 0.7,
conv_thr                  = 1e-06,
/

&IONS
! .ions.
pot_extrapolation         = 'atomic',
wfc_extrapolation         = 'none',
ion_dynamics              = 'bfgs',
/

ATOMIC_SPECIES
    C  12.0110 C.pbe-n-kjpaw_psl.1.0.0.UPF
    H   1.0079 H.pbe-kjpaw_psl.1.0.0.UPF
    N  14.0070 N.pbe-n-kjpaw_psl.1.0.0.UPF
   Mo  95.9500 Mo.pbe-spn-rrkjus_psl.1.0.0.UPF
    O  15.9990 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS  crystal
  N     0.95485020750000     0.56357849666667     0.49624390333334   1   1
  1
  N     0.20503544416667     0.60630526600000     0.50618120133333   1   1
  1
  N     0.79510299916667     0.39320398866667     0.49454676300000   1   1
  1
  N     0.90059305466666     0.50404797983333     0.49540709750000   1   1
  1
 Mo     0.25000197816666     0.50000281250000     0.50385069500000   1   1
  1
 Mo     0.75000097116666     0.49999966450000     0.49496505900000   1   1
  1
  O     0.27857126900000     0.52379958000000     0.78735826900000   1   1
  1
  O     0.21917709500000     0.47518250400000     0.78830996200000   1   1
  1
CELL_PARAMETERS
   13.96747600000000     0.00000000000000     0.00000000000000
    0.00000000000000    19.29957382133830     0.00000000000000
    0.00000000000000     0.00000000000000    15.00000000000000

K_POINTS automatic
   3    1    1   0   0   0


The out put reads like this


     coordinates at iteration   0


ATOMIC_POSITIONS (crystal)
N        0.957544089   0.564108314   0.491040077
N        0.206819548   0.605649544   0.515574286
N        0.796628928   0.393825710   0.491616776
N        0.902045066   0.504897968   0.488557042
Mo       0.249999821   0.500000792   0.503850698
Mo       0.749998615   0.499998178   0.494965059
O        0.278571269   0.523799580   0.690302740
O        0.219177095   0.475182504   0.690540490



   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          89      59     15                 9347     5072     655
     Max          90      60     16                 9360     5110     662
     Sum       22973   15343   3923              2394473  1303361  168491


Thank you in advance for your help.

Naseem

Naseem Ud Din
Graduate Student
University of Central Florida
Orlando USA
Cell # +1-407-683-3016

On Mon, Jun 27, 2016 at 1:34 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Please support your claim with some data, such as e.g. input and output
> files
>
> Paolo
>
> On Mon, Jun 27, 2016 at 6:32 PM, naseem <naseem91 at gmail.com> wrote:
> > Dear All
> >
> > I am trying to calculate reaction barrier using neb. The program doesn't
> > read the coordinates correctly for intermediate image. It reads correctly
> > the coordinates of initial and final image.
> >
> > Any help is really appreciated.
> >
> > thanks
> >
> > Naseem Ud Din
> > Graduate Student
> > University of Central Florida
> > Orlando USA
> > Cell # +1-407-683-3016
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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