<div dir="ltr"><div>Dear QE users,</div><div>I'm writing to point out a strange behavior I'm facing using PWNEB.</div><div><br></div><div>I'm trying to calculate the activation energy related to the movement of a Li-ion in NiO doped with one cobalt atom.</div><div><br></div><div>My input is the following:</div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br> string_method = 'neb'<br> nstep_path = 2500<br> ds = 1.D0<br> opt_scheme = "broyden"<br> num_of_images = 12<br> CI_scheme = "no-CI"<br> path_thr = 0.05D0<br> use_freezing = .true.<br> minimum_image = .true.<br> first_last_opt = .true.<br> opt_scheme ='broyden'<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/modalis2/NEB_CO_no_CI'<br> prefix = 'R_3m_ODH_NEB_Co'<br> pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'<br>/<br>&SYSTEM<br> degauss = 1.00000e-02<br> ecutrho = 3.25000e+02<br> ecutwfc = 5.00000e+01<br> ibrav = 0<br> nat = 47<br> nspin = 2<br> ntyp = 4<br> occupations = "smearing"<br> smearing = "gaussian"<br> starting_magnetization(1) = 0.00000e+00<br> starting_magnetization(2) = 0.50000e-01<br> starting_magnetization(3) = 0.00000e+00<br> starting_magnetization(4) = 0.00000e-01<br> lda_plus_u = .true.<br> Hubbard_U(2) = 6.2<br> Hubbard_U(4) = 6.2<br>/<br>&ELECTRONS<br> conv_thr = 1.00000e-07<br> electron_maxstep = 300<br> mixing_beta = 1.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>Li 6.94100 Li.pbe-sl-rrkjus_psl.1.0.0.UPF<br>Ni 58.69340 Ni.pbe-n-rrkjus_psl.1.0.0.UPF<br>O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF<br>Co 58.93319 Co.pbe-n-rrkjus_psl.1.0.0.UPF<br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS {angstrom}<br>Ni -1.678337 2.906965 -4.880813 0 0 0<br>Ni 2.517505 -1.453482 0.000000 1 1 1<br>Co 1.678337 -2.906965 4.880813 1 1 1<br>Ni 0.845922 1.465179 -4.802724 0 0 0<br>Ni 2.517505 1.453482 0.000000 1 1 1<br>Ni 1.691843 0.000000 4.802724 1 1 1<br>Ni 0.845922 -1.465179 -4.802724 0 0 0<br>Ni 0.000000 2.906965 0.000000 1 1 1<br>Co 0.000000 0.000000 0.000000 1 1 1<br>Ni -0.845922 -1.465179 4.802724 1 1 1<br>Ni -0.845922 1.465179 4.802724 1 1 1<br>Ni -1.691843 0.000000 -4.802724 0 0 0<br>O 1.755223 0.000000 -5.980511 0 0 0<br>O 0.820882 -1.421809 -1.166320 0 0 0<br>O 0.086732 2.906965 3.715693 1 1 1<br>O -0.877611 1.520067 -5.980511 0 0 0<br>O 0.820882 1.421809 -1.166320 0 0 0<br>O 0.000000 0.000000 3.926037 1 1 1<br>O -0.877611 -1.520067 -5.980511 0 0 0<br>O -1.678337 2.906965 -0.877278 0 0 0<br>O -1.641764 0.000000 -1.166320 0 0 0<br>O 2.474140 1.528594 3.715693 1 1 1<br>O 2.474140 -1.528594 3.715693 1 1 1<br>O 1.678337 -2.906965 -5.671852 0 0 0<br>O 2.560871 -1.378371 -3.715693 0 0 0<br>O 1.678337 -2.906965 0.877278 1 1 1<br>O 0.877611 1.520067 5.980511 0 0 0<br>O 0.000000 0.000000 -3.926037 0 0 0<br>O 1.641764 0.000000 1.166320 1 1 1<br>O 0.877611 -1.520067 5.980511 0 0 0<br>O -0.086732 2.906965 -3.715693 0 0 0<br>O -0.820882 1.421809 1.166320 1 1 1<br>O -0.820882 -1.421809 1.166320 1 1 1<br>O -1.678337 2.906965 5.671852 0 0 0<br>O -1.755223 0.000000 5.980511 0 0 0<br>O 2.560871 1.378371 -3.715693 0 0 0<br>Li 2.517505 -1.453482 7.240013 0 0 0<br>Li 1.678337 -2.906965 -2.350686 0 0 0<br>Li 0.000000 0.000000 7.240013 0 0 0<br>Li 1.671002 0.000000 -2.405763 0 0 0<br>Li 0.835501 -1.447130 2.405763 1 1 1<br>Li 0.000000 2.906965 7.240013 0 0 0<br>Li -0.835501 1.447130 -2.405763 0 0 0<br>Li -0.835501 -1.447130 -2.405763 0 0 0<br>Li -1.678337 2.906965 2.350686 1 1 1<br>Li -1.671002 0.000000 2.405763 1 1 1<br>Li 2.517505 1.453482 7.240013 0 0 0<br>LAST_IMAGE<br>ATOMIC_POSITIONS {angstrom}<br>Ni -1.678337 2.906965 -4.880813 0 0 0<br>Ni 2.517505 -1.453482 0.000000 1 1 1<br>Co 1.678337 -2.906965 4.880813 1 1 1<br>Ni 0.845922 1.465179 -4.802724 0 0 0<br>Ni 2.517505 1.453482 0.000000 1 1 1<br>Ni 1.691843 0.000000 4.802724 1 1 1<br>Ni 0.845922 -1.465179 -4.802724 0 0 0<br>Ni 0.000000 2.906965 0.000000 1 1 1<br>Co 0.000000 0.000000 0.000000 1 1 1<br>Ni -0.845922 -1.465179 4.802724 1 1 1<br>Ni -0.845922 1.465179 4.802724 1 1 1<br>Ni -1.691843 0.000000 -4.802724 0 0 0<br>O 1.755223 0.000000 -5.980511 0 0 0<br>O 0.820882 -1.421809 -1.166320 0 0 0<br>O 0.086732 2.906965 3.715693 1 1 1<br>O -0.877611 1.520067 -5.980511 0 0 0<br>O 0.820882 1.421809 -1.166320 0 0 0<br>O 0.000000 0.000000 3.926037 1 1 1<br>O -0.877611 -1.520067 -5.980511 0 0 0<br>O -1.678337 2.906965 -0.877278 0 0 0<br>O -1.641764 0.000000 -1.166320 0 0 0<br>O 2.474140 1.528594 3.715693 1 1 1<br>O 2.474140 -1.528594 3.715693 1 1 1<br>O 1.678337 -2.906965 -5.671852 0 0 0<br>O 2.560871 -1.378371 -3.715693 0 0 0<br>O 1.678337 -2.906965 0.877278 1 1 1<br>O 0.877611 1.520067 5.980511 0 0 0<br>O 0.000000 0.000000 -3.926037 0 0 0<br>O 1.641764 0.000000 1.166320 1 1 1<br>O 0.877611 -1.520067 5.980511 0 0 0<br>O -0.086732 2.906965 -3.715693 0 0 0<br>O -0.820882 1.421809 1.166320 1 1 1<br>O -0.820882 -1.421809 1.166320 1 1 1<br>O -1.678337 2.906965 5.671852 0 0 0<br>O -1.755223 0.000000 5.980511 0 0 0<br>O 2.560871 1.378371 -3.715693 0 0 0<br>Li 2.517505 -1.453482 7.240013 0 0 0<br>Li 1.678337 -2.906965 -2.350686 0 0 0<br>Li 0.000000 0.000000 7.240013 0 0 0<br>Li 1.671002 0.000000 -2.405763 0 0 0<br>Li 0.835501 -1.447130 2.405763 1 1 1<br>Li 0.000000 2.906965 7.240013 0 0 0<br>Li -0.835501 1.447130 -2.405763 0 0 0<br>Li -0.835501 -1.447130 -2.405763 0 0 0<br>Li -1.678337 2.906965 2.350686 1 1 1<br>Li 0.835501 1.447130 2.405763 1 1 1<br>Li 2.517505 1.453482 7.240013 0 0 0<br>END_POSITIONS<br>K_POINTS { gamma }<br>CELL_PARAMETERS {angstrom}<br> 5.813929 0.000000 0.000000<br> 0.000000 5.813929 0.000000<br> 0.000000 0.000000 14.48002<br>END_ENGINE_INPUT<br><div>END</div><div><br></div><div>The calculation stops with the following message:</div><div><br></div><div>WARNING : scf convergence NOT achieved on image 11<br> cleaning-up extrapolation files<br> NEB : 5m11.32s CPU 5m16.54s WALL<br> This run was terminated on: 17:33: 4 20Sep2021<br></div><div><br></div><div>but in image 11 output I've:</div><div> iteration #116 ecut= 50.00 Ry beta= 0.10<br> Davidson diagonalization with overlap<br> ethr = 1.92E-10, avg # of iterations = 1.0<br><br> total cpu time spent up to now is 301.9 secs<br><br> total energy = -2097.24718498 Ry<br> estimated scf accuracy < 0.00000057 Ry<br><br> total magnetization = 9.00 Bohr mag/cell<br> absolute magnetization = 16.79 Bohr mag/cell<br><br> iteration #117 ecut= 50.00 Ry beta= 0.10<br> Davidson diagonalization with overlap<br><br> Program stopped by user request<br> Calculation stopped in k-point loop, point # 1<br> Calculation stopped in scf loop at iteration # 116</div><div><br></div><div>What does "
Program stopped by user request" it mean?</div><div>Is there a way to fix this behaviour?<br></div><div><br></div><div>Thanks a lot and best regards,</div><div>Mauro Sgroi.<br></div></div>