[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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