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
