Greetings All,
My student is struggling with NEB calculations, and i will be glad if someone
could be of help. This is his request:
I'm trying to do NEB for my system(Cobalt oxide) which contains 140 atoms in
the case of CO oxidation.
Unfortunately, the NEB calculation is not converging, error(ev/A) goes up and
down with iterations and does not have a stable downward value.
I would be grateful if someone could help me(Calculation time is important for
me).
I used this input file:
&PATH
ci_scheme = "no-CI"
ds = 1.0
first_last_opt = .FALSE.
k_max = 0.6
k_min = 0.4
nstep_path = 250
num_of_images = 9
opt_scheme = "broyden"
path_thr = 0.05
string_method = "neb"
use_freezing = .FALSE.
&CONTROL
forc_conv_thr = 0.005
tprnfor = .TRUE.
verbosity = "low"
&ELECTRONS
conv_thr = 1.0e-6
diagonalization = "david"
electron_maxstep = 135
mixing_beta = 0.2
mixing_mode = "local-TF"
startingpot = "atomic"
startingwfc = "atomic+random"
**Cavus Falamaki, PhD**
**Full Professor of Chemical Engineering**
Chemical Engineering Department
Amirkabir University of Technology
P.O. Box 15875-4413, Tehran, Iran
tel: +98 21 64 54 31 60
fax: +98 21 66 40 58 47
[email protected] mailto:[email protected]
**Head of X-Ray Laboratory**
Central Laboratory
Amirkabir University of Technology
P.O. Box 15875-4413, Tehran, Iran
tel: +98 21 64 54 57 00
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
