[Pw_forum] neb calculation

[Prasenjit Ghosh]

Dear all,

I am using neb.x in QE-4.3.2 to do neb calculations. However, unlike
the older versions, I do not see the PW.out (containing the outputs of
the scf calculations for each image) file for each of the images in
the directories containing the wavefunction files for the images of
the path.

Do I need to set some parameters in the input file ?

My neb input file is:

BEGIN
BEGIN_PATH_INPUT
&PATH
!  restart_mode = 'restart'
  string_method = 'neb'
  nstep_path    = 50
 num_of_images=5
use_freezing=.true.
opt_scheme='broyden'
first_last_opt=.false.
!CI_scheme='auto'
!ds=0.7
k_max=0.6169
k_min=0.6169
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
 &control
    outdir='/gpfs/scratch/userexternal/pghosh00/Rhn-MgO/Rh3/neb-walk-1',
    pseudo_dir = '/gpfs/scratch/userexternal/pghosh00/pseudo',
!    max_seconds = 18000,
!    restart_mode='restart'
    nstep = 100
    wf_collect=.true.
    prefix='Rh2_rot_neb_1'
    wf_collect=.true.
/
 &system
    ibrav=  0, celldm(1) =5.68,
    nat=  131, ntyp= 3,
    ecutwfc =30.0, ecutrho=240,
    occupations='smearing', smearing='gaussian',
    degauss=0.002, starting_magnetization(3)=0.5,
    nspin=2,
/
 &electrons
    mixing_mode = 'local-TF'
    mixing_beta = 0.2
    conv_thr =  1.0d-7
    electron_maxstep=150
!   startingpot='file'
!   startingwfc='file'
/
 &ions
/
ATOMIC_SPECIES
 Mg  24.305     Mg.pbe-n-rrkjus.UPF
 O   15.999      O.pbe-rrkjus.UPF
 Rh  102.90550  Rh.pbe-nd-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS  crystal
Mg       0.000000000   0.000000000   0.000000000    0   0   0
Mg       0.000000000   0.250000000   0.000000000    0   0   0
Mg       0.000000000   0.500000000   0.000000000    0   0   0
Mg       0.000000000   0.750000000   0.000000000    0   0   0
Mg       0.250000000   0.000000000   0.000000000    0   0   0
......
LAST_IMAGE
ATOMIC_POSITIONS crystal
Mg       0.000000000   0.000000000   0.000000000    0   0   0
Mg       0.000000000   0.250000000   0.000000000    0   0   0
Mg       0.000000000   0.500000000   0.000000000    0   0   0
Mg       0.000000000   0.750000000   0.000000000    0   0   0
Mg       0.250000000   0.000000000   0.000000000    0   0   0
Mg       0.250000000   0.250000000   0.000000000    0   0   0
Mg       0.250000000   0.500000000   0.000000000    0   0   0
Mg       0.250000000   0.750000000   0.000000000    0   0   0
Mg       0.500000000   0.000000000   0.000000000    0   0   0
...........

END_POSITIONS
CELL_PARAMETERS {cubic}
4.0 0.0 0.0
0.0 4.0 0.0
0.0 0.0 7.77682129982394366197
K_POINTS {automatic}
2 2 1 1 1 1
END_ENGINE_INPUT
END

With regards,

Prasenjit
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790