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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