[QE-users] NEB unexpected crash

Mauro Sgroi maurofrancesco.sgroi at gmail.com
Mon Sep 20 17:50:34 CEST 2021


Dear QE users,
I'm writing to point out a strange behavior I'm facing using PWNEB.

I'm trying to calculate the activation energy related to the movement of a
Li-ion in NiO doped with one cobalt atom.

My input is the following:
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb'
  nstep_path        = 2500
  ds                = 1.D0
  opt_scheme        = "broyden"
  num_of_images     = 12
  CI_scheme         = "no-CI"
  path_thr          = 0.05D0
  use_freezing      = .true.
  minimum_image     = .true.
  first_last_opt    = .true.
  opt_scheme        ='broyden'
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
    outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/modalis2/NEB_CO_no_CI'
    prefix = 'R_3m_ODH_NEB_Co'
    pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'
/
&SYSTEM
    degauss                   =  1.00000e-02
    ecutrho                   =  3.25000e+02
    ecutwfc                   =  5.00000e+01
    ibrav                     = 0
    nat                       = 47
    nspin                     = 2
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.50000e-01
    starting_magnetization(3) =  0.00000e+00
    starting_magnetization(4) =  0.00000e-01
    lda_plus_u = .true.
    Hubbard_U(2) = 6.2
    Hubbard_U(4) = 6.2
/
&ELECTRONS
    conv_thr         =  1.00000e-07
    electron_maxstep =  300
    mixing_beta      =  1.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/
&IONS
/
ATOMIC_SPECIES
Li      6.94100  Li.pbe-sl-rrkjus_psl.1.0.0.UPF
Ni     58.69340  Ni.pbe-n-rrkjus_psl.1.0.0.UPF
O      15.99940  O.pbe-nl-rrkjus_psl.1.0.0.UPF
Co     58.93319  Co.pbe-n-rrkjus_psl.1.0.0.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
Ni      -1.678337       2.906965        -4.880813       0 0 0
Ni      2.517505        -1.453482       0.000000        1 1 1
Co      1.678337        -2.906965       4.880813        1 1 1
Ni      0.845922        1.465179        -4.802724       0 0 0
Ni      2.517505        1.453482        0.000000        1 1 1
Ni      1.691843        0.000000        4.802724        1 1 1
Ni      0.845922        -1.465179       -4.802724       0 0 0
Ni      0.000000        2.906965        0.000000        1 1 1
Co      0.000000        0.000000        0.000000        1 1 1
Ni      -0.845922       -1.465179       4.802724        1 1 1
Ni      -0.845922       1.465179        4.802724        1 1 1
Ni      -1.691843       0.000000        -4.802724       0 0 0
O       1.755223        0.000000        -5.980511       0 0 0
O       0.820882        -1.421809       -1.166320       0 0 0
O       0.086732        2.906965        3.715693        1 1 1
O       -0.877611       1.520067        -5.980511       0 0 0
O       0.820882        1.421809        -1.166320       0 0 0
O       0.000000        0.000000        3.926037        1 1 1
O       -0.877611       -1.520067       -5.980511       0 0 0
O       -1.678337       2.906965        -0.877278       0 0 0
O       -1.641764       0.000000        -1.166320       0 0 0
O       2.474140        1.528594        3.715693        1 1 1
O       2.474140        -1.528594       3.715693        1 1 1
O       1.678337        -2.906965       -5.671852       0 0 0
O       2.560871        -1.378371       -3.715693       0 0 0
O       1.678337        -2.906965       0.877278        1 1 1
O       0.877611        1.520067        5.980511        0 0 0
O       0.000000        0.000000        -3.926037       0 0 0
O       1.641764        0.000000        1.166320        1 1 1
O       0.877611        -1.520067       5.980511        0 0 0
O       -0.086732       2.906965        -3.715693       0 0 0
O       -0.820882       1.421809        1.166320        1 1 1
O       -0.820882       -1.421809       1.166320        1 1 1
O       -1.678337       2.906965        5.671852        0 0 0
O       -1.755223       0.000000        5.980511        0 0 0
O       2.560871        1.378371        -3.715693       0 0 0
Li      2.517505        -1.453482       7.240013        0 0 0
Li      1.678337        -2.906965       -2.350686       0 0 0
Li      0.000000        0.000000        7.240013        0 0 0
Li      1.671002        0.000000        -2.405763       0 0 0
Li      0.835501        -1.447130       2.405763        1 1 1
Li      0.000000        2.906965        7.240013        0 0 0
Li      -0.835501       1.447130        -2.405763       0 0 0
Li      -0.835501       -1.447130       -2.405763       0 0 0
Li      -1.678337       2.906965        2.350686        1 1 1
Li      -1.671002       0.000000        2.405763        1 1 1
Li      2.517505        1.453482        7.240013        0 0 0
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
Ni      -1.678337       2.906965        -4.880813       0 0 0
Ni      2.517505        -1.453482       0.000000         1 1 1
Co      1.678337        -2.906965       4.880813         1 1 1
Ni      0.845922        1.465179        -4.802724       0 0 0
Ni      2.517505        1.453482        0.000000         1 1 1
Ni      1.691843        0.000000        4.802724         1 1 1
Ni      0.845922        -1.465179       -4.802724       0 0 0
Ni      0.000000        2.906965        0.000000         1 1 1
Co      0.000000        0.000000        0.000000         1 1 1
Ni      -0.845922       -1.465179       4.802724         1 1 1
Ni      -0.845922       1.465179        4.802724         1 1 1
Ni      -1.691843       0.000000        -4.802724       0 0 0
O       1.755223        0.000000        -5.980511       0 0 0
O       0.820882        -1.421809       -1.166320       0 0 0
O       0.086732        2.906965        3.715693         1 1 1
O       -0.877611       1.520067        -5.980511       0 0 0
O       0.820882        1.421809        -1.166320       0 0 0
O       0.000000        0.000000        3.926037         1 1 1
O       -0.877611       -1.520067       -5.980511       0 0 0
O       -1.678337       2.906965        -0.877278       0 0 0
O       -1.641764       0.000000        -1.166320       0 0 0
O       2.474140        1.528594        3.715693         1 1 1
O       2.474140        -1.528594       3.715693         1 1 1
O       1.678337        -2.906965       -5.671852       0 0 0
O       2.560871        -1.378371       -3.715693       0 0 0
O       1.678337        -2.906965       0.877278         1 1 1
O       0.877611        1.520067        5.980511         0 0 0
O       0.000000        0.000000        -3.926037       0 0 0
O       1.641764        0.000000        1.166320         1 1 1
O       0.877611        -1.520067       5.980511         0 0 0
O       -0.086732       2.906965        -3.715693       0 0 0
O       -0.820882       1.421809        1.166320         1 1 1
O       -0.820882       -1.421809       1.166320         1 1 1
O       -1.678337       2.906965        5.671852         0 0 0
O       -1.755223       0.000000        5.980511         0 0 0
O       2.560871        1.378371        -3.715693       0 0 0
Li      2.517505        -1.453482       7.240013         0 0 0
Li      1.678337        -2.906965       -2.350686       0 0 0
Li      0.000000        0.000000        7.240013         0 0 0
Li      1.671002        0.000000        -2.405763       0 0 0
Li      0.835501        -1.447130       2.405763         1 1 1
Li      0.000000        2.906965        7.240013         0 0 0
Li      -0.835501       1.447130        -2.405763       0 0 0
Li      -0.835501       -1.447130       -2.405763       0 0 0
Li      -1.678337       2.906965        2.350686         1 1 1
Li      0.835501        1.447130        2.405763         1 1 1
Li      2.517505        1.453482        7.240013         0 0 0
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS {angstrom}
  5.813929   0.000000   0.000000
  0.000000   5.813929   0.000000
  0.000000   0.000000   14.48002
END_ENGINE_INPUT
END

The calculation stops with the following message:

WARNING :  scf convergence NOT achieved on image  11
     cleaning-up extrapolation files
     NEB          :   5m11.32s CPU   5m16.54s WALL
   This run was terminated on:  17:33: 4  20Sep2021

but in image 11 output I've:
 iteration #116     ecut=    50.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      301.9 secs

     total energy              =   -2097.24718498 Ry
     estimated scf accuracy    <       0.00000057 Ry

     total magnetization       =     9.00 Bohr mag/cell
     absolute magnetization    =    16.79 Bohr mag/cell

     iteration #117     ecut=    50.00 Ry     beta= 0.10
     Davidson diagonalization with overlap

     Program stopped by user request
     Calculation stopped in k-point loop, point #     1
     Calculation stopped in scf loop at iteration #   116

What does " Program stopped by user request" it mean?
Is there a way to fix this behaviour?

Thanks a lot and best regards,
Mauro Sgroi.
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