Dear QE-users,
I am currently use NEB to study reaction path.
My question is how to load energy and force for initial and final states
from PW calculations before we do NEB calculation.
Say, initial and final states are estimated by pw.x separately,
and those energies and forces should be loaded before we do the path
interpolation and relaxation using neb.x.
The way I run NEB is follow.
I optimize the initial and final images and use it to make input of
neb.x as
BEGIN
BEGIN_PATH_INPUT
&PATH
string_method = "neb"
opt_scheme = "broyden"
ci_scheme = "no-CI"
nstep_path = 250
path_thr = 0.1
ds = 1.0
k_max = 0.6
k_min = 0.4
! num_of_images = 2
!restart_mode = "restart"
num_of_images = 5
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
pseudo_dir = './'
/
&SYSTEM
ibrav = 4
a = 5.71
c = 20.0
ntyp = 2
nat = 5
ecutwfc = 25.0
ecutrho = 100.0
occupations = "smearing"
smearing = "gaussian"
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.0E-6
/
K_POINTS {automatic}
2 2 1 0 0 0
ATOMIC_SPECIES
Al 26.98154 Al.pbe-rrkj.UPF
H 1.00794 H.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
Al 1.427977 0.824443 10.000000 0 0 0
Al 4.283932 0.824443 10.000000 0 0 0
Al 0.000000 3.297772 10.000000 0 0 0
Al 2.855955 3.297772 10.000000 0 0 0
H 1.299617 2.399220 10.000000
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
Al 1.427977 0.824443 10.000000 0 0 0
Al 4.283932 0.824443 10.000000 0 0 0
Al 0.000000 3.297772 10.000000 0 0 0
Al 2.855955 3.297772 10.000000 0 0 0
H 2.855955 1.500668 10.000000
END_POSITIONS
END_ENGINE_INPUT
END
NEB command is
mpirun -np 36 ./neb.x -nimage 3 -nk 1 -ndiag 1 -i neb_1.in > neb_1.out
At the first NEB calculations, 5 scf calculations are formed including
initial and final images and three intermediates with three image
parallelization .
It would be nice if I can loaded the energy and force from previous PW
calculations for initial and final images
so that three scf calculations are done for three intermediates at the
first step.
Please help me with this problem.
With best regards,
Thanh
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