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 15:04:16 76.823602 19.8139 BFGS: 1 15:04:16 66.686416 19.8050 BFGS: 2 15:04:16 57.432019 18.9188 BFGS: 3 15:04:16 48.989549 16.5373 BFGS: 4 15:04:16 41.420892 13.7955 BFGS: 5 15:04:16 37.383692 13.4230 BFGS: 6 15:04:16 34.867293 12.9204 BFGS: 7 15:04:16 32.758367 12.5312 BFGS: 8 15:04:16 30.824100 12.1510 BFGS: 9 15:04:16 28.989265 11.7791 BFGS: 10 15:04:16 27.227470 11.4159 BFGS: 11 15:04:16 25.527540 11.0617 BFGS: 12 15:04:16 23.883878 10.7168 BFGS: 13 15:04:16 22.293157 10.3812 BFGS: 14 15:04:16 20.753063 10.0549 BFGS: 15 15:04:16 19.261763 9.7376 BFGS: 16 15:04:16 17.817681 9.4293 BFGS: 17 15:04:16 16.419380 9.1297 BFGS: 18 15:04:16 15.065510 8.8386 BFGS: 19 15:04:16 13.754786 8.5558 BFGS: 20 15:04:16 12.485968 8.2810 BFGS: 21 15:04:16 11.257855 8.0141 BFGS: 22 15:04:16 10.069282 7.7549 BFGS: 23 15:04:16 8.919117 7.5031 BFGS: 24 15:04:16 7.806259 7.2586 BFGS: 25 15:04:16 6.729634 7.0212 BFGS: 26 15:04:16 5.688201 6.7906 BFGS: 27 15:04:16 4.656597 6.9791 BFGS: 28 15:04:16 3.569279 7.2789 BFGS: 29 15:04:16 2.431022 7.5350 BFGS: 30 15:04:16 1.257711 7.7314 BFGS: 31 15:04:16 0.063316 7.8627 BFGS: 32 15:04:16 -1.140867 7.9292 BFGS: 33 15:04:16 -2.345498 7.9345 BFGS: 34 15:04:16 -3.543423 7.8842 BFGS: 35 15:04:16 -4.727093 7.7828 BFGS: 36 15:04:16 -5.889666 7.6350 BFGS: 37 15:04:16 -7.025001 7.4454 BFGS: 38 15:04:16 -8.127641 7.2188 BFGS: 39 15:04:16 -9.192791 6.9601 BFGS: 40 15:04:16 -10.216307 6.6739 BFGS: 41 15:04:16 -11.194680 6.3648 BFGS: 42 15:04:16 -12.125020 6.0373 BFGS: 43 15:04:16 -13.005032 5.6955 BFGS: 44 15:04:16 -13.833000 5.3436 BFGS: 45 15:04:16 -14.607755 4.9853 BFGS: 46 15:04:16 -15.328645 4.6243 BFGS: 47 15:04:16 -15.995511 4.2638 BFGS: 48 15:04:16 -16.608649 3.9070 BFGS: 49 15:04:16 -17.168777 3.5566 BFGS: 50 15:04:16 -17.677003 3.2152 BFGS: 51 15:04:16 -18.134790 2.8849 BFGS: 52 15:04:16 -18.543925 2.5679 BFGS: 53 15:04:16 -18.906478 2.2657 BFGS: 54 15:04:16 -19.224780 1.9799 BFGS: 55 15:04:16 -19.501381 1.7118 BFGS: 56 15:04:16 -19.739025 1.4622 BFGS: 57 15:04:16 -19.940613 1.2320 BFGS: 58 15:04:16 -20.109175 1.0217 BFGS: 59 15:04:16 -20.247836 0.8316 BFGS: 60 15:04:16 -20.359780 0.6620 BFGS: 61 15:04:16 -20.448217 0.5129 BFGS: 62 15:04:16 -20.516336 0.3839 BFGS: 63 15:04:16 -20.567269 0.3793 BFGS: 64 15:04:16 -20.604028 0.3869 BFGS: 65 15:04:16 -20.629449 0.3759 BFGS: 66 15:04:16 -20.646114 0.3421 BFGS: 67 15:04:16 -20.656269 0.2813 BFGS: 68 15:04:16 -20.661738 0.1896 BFGS: 69 15:04:16 -20.663588 0.0965 BFGS: 70 15:04:16 -20.663963 0.0343 BFGS: 71 15:04:16 -20.663998 0.0088 BFGS: 72 15:04:16 -20.664000 0.0034 BFGS: 73 15:04:16 -20.664000 0.0000 BFGS: 74 15:04:16 -20.664000 0.0000 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