element(s): ['O', 'Zn'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8357', '0.4105419'] model name: Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Zn'] representative atom coordinates = [[0.4105419 0.4105419 0.4105419] [0. 0. 0. ]] spacegroup = 205 cell = [[4.8357, 0, 0], [0, 4.8357, 0], [0, 0, 4.8357]] ========================================= Step Time Energy fmax BFGS: 0 17:02:37 76.823602 19.813868 BFGS: 1 17:02:37 66.686416 19.805000 BFGS: 2 17:02:38 57.432019 18.918829 BFGS: 3 17:02:38 48.989549 16.537276 BFGS: 4 17:02:38 41.420892 13.795505 BFGS: 5 17:02:38 37.383692 13.422957 BFGS: 6 17:02:38 34.867293 12.920406 BFGS: 7 17:02:38 32.758367 12.531187 BFGS: 8 17:02:38 30.824100 12.150987 BFGS: 9 17:02:38 28.989265 11.779106 BFGS: 10 17:02:38 27.227470 11.415886 BFGS: 11 17:02:38 25.527540 11.061713 BFGS: 12 17:02:38 23.883878 10.716806 BFGS: 13 17:02:38 22.293157 10.381212 BFGS: 14 17:02:38 20.753063 10.054863 BFGS: 15 17:02:38 19.261763 9.737615 BFGS: 16 17:02:39 17.817681 9.429288 BFGS: 17 17:02:39 16.419380 9.129677 BFGS: 18 17:02:39 15.065510 8.838571 BFGS: 19 17:02:39 13.754786 8.555753 BFGS: 20 17:02:39 12.485968 8.281009 BFGS: 21 17:02:39 11.257855 8.014129 BFGS: 22 17:02:39 10.069282 7.754904 BFGS: 23 17:02:39 8.919117 7.503131 BFGS: 24 17:02:39 7.806259 7.258612 BFGS: 25 17:02:39 6.729634 7.021154 BFGS: 26 17:02:39 5.688201 6.790566 BFGS: 27 17:02:39 4.656597 6.979107 BFGS: 28 17:02:39 3.569279 7.278888 BFGS: 29 17:02:40 2.431022 7.534968 BFGS: 30 17:02:40 1.257711 7.731399 BFGS: 31 17:02:40 0.063316 7.862674 BFGS: 32 17:02:40 -1.140867 7.929218 BFGS: 33 17:02:40 -2.345498 7.934452 BFGS: 34 17:02:40 -3.543423 7.884196 BFGS: 35 17:02:40 -4.727093 7.782834 BFGS: 36 17:02:40 -5.889666 7.634981 BFGS: 37 17:02:40 -7.025001 7.445384 BFGS: 38 17:02:40 -8.127641 7.218839 BFGS: 39 17:02:40 -9.192791 6.960116 BFGS: 40 17:02:40 -10.216307 6.673915 BFGS: 41 17:02:40 -11.194680 6.364817 BFGS: 42 17:02:41 -12.125020 6.037257 BFGS: 43 17:02:41 -13.005032 5.695487 BFGS: 44 17:02:41 -13.833000 5.343556 BFGS: 45 17:02:41 -14.607755 4.985288 BFGS: 46 17:02:41 -15.328645 4.624265 BFGS: 47 17:02:41 -15.995511 4.263814 BFGS: 48 17:02:41 -16.608649 3.906996 BFGS: 49 17:02:41 -17.168777 3.556604 BFGS: 50 17:02:41 -17.677003 3.215160 BFGS: 51 17:02:41 -18.134790 2.884916 BFGS: 52 17:02:41 -18.543925 2.567855 BFGS: 53 17:02:41 -18.906478 2.265702 BFGS: 54 17:02:41 -19.224780 1.979926 BFGS: 55 17:02:41 -19.501381 1.711754 BFGS: 56 17:02:42 -19.739025 1.462177 BFGS: 57 17:02:42 -19.940613 1.231962 BFGS: 58 17:02:42 -20.109175 1.021665 BFGS: 59 17:02:42 -20.247836 0.831637 BFGS: 60 17:02:42 -20.359780 0.662039 BFGS: 61 17:02:42 -20.448217 0.512853 BFGS: 62 17:02:42 -20.516336 0.383888 BFGS: 63 17:02:42 -20.567269 0.379306 BFGS: 64 17:02:42 -20.604028 0.386878 BFGS: 65 17:02:42 -20.629449 0.375899 BFGS: 66 17:02:42 -20.646114 0.342143 BFGS: 67 17:02:42 -20.656269 0.281319 BFGS: 68 17:02:42 -20.661738 0.189633 BFGS: 69 17:02:43 -20.663588 0.096480 BFGS: 70 17:02:43 -20.663963 0.034313 BFGS: 71 17:02:43 -20.663998 0.008823 BFGS: 72 17:02:43 -20.664000 0.003441 BFGS: 73 17:02:43 -20.664000 0.000003 BFGS: 74 17:02:43 -20.664000 0.000000 Minimization converged after 74 steps. Maximum force component: 5.24420358990104e-10 eV/Angstrom Maximum stress component: 6.105371653941588e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.43872133e-01 4.43872133e-01 4.43872133e-01] [5.61278667e-02 5.56127867e-01 9.43872133e-01] [5.56127867e-01 9.43872133e-01 5.61278667e-02] [9.43872133e-01 5.61278667e-02 5.56127867e-01] [5.56127867e-01 5.56127867e-01 5.56127867e-01] [9.43872133e-01 4.43872133e-01 5.61278667e-02] [4.43872133e-01 5.61278667e-02 9.43872133e-01] [5.61278667e-02 9.43872133e-01 4.43872133e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.07592688e-52 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.210377222083448, -1.0063517633982759e-35, 0.0], [-1.6517119601094483e-35, 6.210377222083448, 0.0], [0.0, 0.0, 6.210377222083448]]) forces = [[ 5.24420359e-10 5.24420359e-10 5.24420359e-10] [-5.24420359e-10 -5.24420359e-10 5.24420359e-10] [-5.24420359e-10 5.24420359e-10 -5.24420359e-10] [ 5.24420359e-10 -5.24420359e-10 -5.24420359e-10] [-5.24420359e-10 -5.24420359e-10 -5.24420359e-10] [ 5.24420359e-10 5.24420359e-10 -5.24420359e-10] [ 5.24420359e-10 -5.24420359e-10 5.24420359e-10] [-5.24420359e-10 5.24420359e-10 5.24420359e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 6.10537165e-12 6.10537165e-12 6.10537165e-12 0.00000000e+00 0.00000000e+00 -1.36355674e-32] energy per atom = -1.7219999999999984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0