[Pw_forum] Error with neb.x

Mauro Sgroi maurofrancesco.sgroi at gmail.com
Fri Feb 8 16:31:48 CET 2013


Dear all,
sorry for disturbing but I cannot find a solution in the mailing list.
I'm trying to use neb.x to simulate the diffusion of a F vacancy in a LiF
crystal. The run calculates well the first two images and then exit at the
third with the error:

Error in routine set_sym_bl (1):
     Symmetry group not a group! Use standard orientations for axis

How can I fix this problem?
My input is reported below.

Thanks a lot and best regards,
Mauro Sgroi.
Centro Ricerche FIAT


BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 200,
  ds                = 1.D0,
  opt_scheme        = "broyden2",
  num_of_images     = 9,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "no-CI",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
    pseudo_dir='/usr2/sgroi/DATABASE/ESPRESSO',
    prefix='lif',
    outdir='./data',
    wf_collect=.false.,
    disk_io='none',
/
&SYSTEM
    ibrav=0,
    celldm(1)=15.393
    nat=63,
    ntyp=2,
    ecutwfc=30,
    ecutrho=360,
    nbnd=160,
    tot_charge=+1,
    occupations='smearing',
    degauss=0.01
/
&ELECTRONS
    conv_thr=1.0d-8,
    mixing_beta=0.7,
    electron_maxstep=250
/

ATOMIC_SPECIES
 Li  6.941   Li.pbe-s-van_ak.UPF
 F  18.99843 F.pbe-n-van.UPF

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { alat }
Li   0.0       0.0       0.0     0 0 0
Li   0.0       0.0       0.50    0 0 0
Li   0.0       0.50       0.0    0 0 0
Li   0.0       0.50       0.50   1 1 1
Li   0.50       0.0       0.0    0 0 0
Li   0.50       0.0       0.50   1 1 1
Li   0.50       0.50       0.0   0 0 0
Li   0.50       0.50       0.50  1 1 1
Li   0.0       0.25       0.25   0 0 0
Li   0.0       0.25       0.75   0 0 0
Li   0.0       0.75       0.25   1 1 1
Li   0.0       0.75       0.75   1 1 1
Li   0.50       0.25       0.25  1 1 1
Li   0.50       0.25       0.75  1 1 1
Li   0.50       0.75       0.25  0 0 0
Li   0.50       0.75       0.75  0 0 0
Li   0.25       0.0       0.25   0 0 0
Li   0.25       0.0       0.75   0 0 0
Li   0.25       0.50       0.25  1 1 1
Li   0.25       0.50       0.75  1 1 1
Li   0.75       0.0       0.25   1 1 1
Li   0.75       0.0       0.75   1 1 1
Li   0.75       0.50       0.25  0 0 0
Li   0.75       0.50       0.75  0 0 0
Li   0.25       0.25       0.0   0 0 0
Li   0.25       0.25       0.50  1 1 1
Li   0.25       0.75       0.0   0 0 0
Li   0.25       0.75       0.50  1 1 1
Li   0.75       0.25       0.0   0 0 0
Li   0.75       0.25       0.50  1 1 1
Li   0.75       0.75       0.0   0 0 0
Li   0.75       0.75       0.50  0 0 0
F   0.25       0.25       0.25   1 1 1
F   0.25       0.25       0.75   1 1 1
F   0.25       0.75       0.25   1 1 1
F   0.25       0.75       0.75   1 1 1
F   0.75       0.25       0.25   1 1 1
F   0.75       0.25       0.75   1 1 1
F   0.75       0.75       0.25   0 0 0
F   0.75       0.75       0.75   0 0 0
F   0.25       0.50       0.0    0 0 0
F   0.25       0.0       0.50    0 0 0
F   0.25       0.0       0.0     0 0 0
F   0.75       0.50       0.50   0 0 0
F   0.75       0.50       0.0    0 0 0
F   0.75       0.0       0.50    1 1 1
F   0.75       0.0       0.0     0 0 0
F   0.50       0.25       0.50   0 0 0
F   0.50       0.25       0.0    0 0 0
F   0.50       0.75       0.50   0 0 0
F   0.50       0.75       0.0    0 0 0
F   0.0       0.25       0.50    0 0 0
F   0.0       0.25       0.0     0 0 0
F   0.0       0.75       0.50    1 1 1
F   0.0       0.75       0.0     0 0 0
F   0.50       0.50       0.25   1 1 1
F   0.50       0.50       0.75   1 1 1
F   0.50       0.0       0.25    1 1 1
F   0.50       0.0       0.75    1 1 1
F   0.0       0.50       0.25    1 1 1
F   0.0       0.50       0.75    1 1 1
F   0.0       0.0       0.25     0 0 0
F   0.0       0.0       0.75     0 0 0

LAST_IMAGE
ATOMIC_POSITIONS { alat }
Li   0.0       0.0       0.0     0 0 0
Li   0.0       0.0       0.50    0 0 0
Li   0.0       0.50       0.0    0 0 0
Li   0.0       0.50       0.50   1 1 1
Li   0.50       0.0       0.0    0 0 0
Li   0.50       0.0       0.50   1 1 1
Li   0.50       0.50       0.0   0 0 0
Li   0.50       0.50       0.50  1 1 1
Li   0.0       0.25       0.25   0 0 0
Li   0.0       0.25       0.75   0 0 0
Li   0.0       0.75       0.25   1 1 1
Li   0.0       0.75       0.75   1 1 1
Li   0.50       0.25       0.25  1 1 1
Li   0.50       0.25       0.75  1 1 1
Li   0.50       0.75       0.25  0 0 0
Li   0.50       0.75       0.75  0 0 0
Li   0.25       0.0       0.25   0 0 0
Li   0.25       0.0       0.75   0 0 0
Li   0.25       0.50       0.25  1 1 1
Li   0.25       0.50       0.75  1 1 1
Li   0.75       0.0       0.25   1 1 1
Li   0.75       0.0       0.75   1 1 1
Li   0.75       0.50       0.25  0 0 0
Li   0.75       0.50       0.75  0 0 0
Li   0.25       0.25       0.0   0 0 0
Li   0.25       0.25       0.50  1 1 1
Li   0.25       0.75       0.0   0 0 0
Li   0.25       0.75       0.50  1 1 1
Li   0.75       0.25       0.0   0 0 0
Li   0.75       0.25       0.50  1 1 1
Li   0.75       0.75       0.0   0 0 0
Li   0.75       0.75       0.50  0 0 0
F   0.25       0.25       0.25   1 1 1
F   0.25       0.25       0.75   1 1 1
F   0.25       0.75       0.25   1 1 1
F   0.25       0.75       0.75   1 1 1
F   0.75       0.25       0.25   1 1 1
F   0.75       0.25       0.75   1 1 1
F   0.75       0.75       0.25   0 0 0
F   0.75       0.75       0.75   0 0 0
F   0.25       0.50       0.0    0 0 0
F   0.25       0.0       0.50    0 0 0
F   0.25       0.0       0.0     0 0 0
F   0.75       0.50       0.50   0 0 0
F   0.75       0.50       0.0    0 0 0
F   0.75       0.0       0.50    1 1 1
F   0.75       0.0       0.0     0 0 0
F   0.25       0.5        0.50   0 0 0
F   0.50       0.25       0.0    0 0 0
F   0.50       0.75       0.50   0 0 0
F   0.50       0.75       0.0    0 0 0
F   0.0       0.25       0.50    0 0 0
F   0.0       0.25       0.0     0 0 0
F   0.0       0.75       0.50    1 1 1
F   0.0       0.75       0.0     0 0 0
F   0.50       0.50       0.25   1 1 1
F   0.50       0.50       0.75   1 1 1
F   0.50       0.0       0.25    1 1 1
F   0.50       0.0       0.75    1 1 1
F   0.0       0.50       0.25    1 1 1
F   0.0       0.50       0.75    1 1 1
F   0.0       0.0       0.25     0 0 0
F   0.0       0.0       0.75     0 0 0

END_POSITIONS

K_POINTS {gamma}

CELL_PARAMETERS {alat}
1 0 0
0 1 0
0 0 1

END_ENGINE_INPUT

END
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