[QE-users] Re-QE input file clarification

[Cavus Falamaki]

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
c.falamaki at aut.ac.ir mailto:c.falamaki at aut.ac.ir 

**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
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