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 <[email protected]>
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 <[email protected]> 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
> > [email protected]
> > 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
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>
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