Dear Sgroi, Because "max_seconds" is not written in the "&control" section, I think this is related to your batch queue. Could you make sure that your job is not interrupted or paused by the batch queue?
P.S. I am surprised to see your huge nstep_path. Is it intentional? ---Sender--- Takahiro Chiba 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ. Expected graduation date: Mar. 2023 [email protected] ----- 2021年9月21日(火) 0:52 Mauro Sgroi <[email protected]>: > > 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. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
