element(s): ['O', 'V'] AFLOW prototype label: A5B2_mC28_15_e2f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0581', '0.39223427', '0.99392939', '154.1429', '0.86609426', '0.62190205', '0.81124207', '0.48236169', '0.17734918', '0.17912232', '0.13081138', '0.14563057', '0.98994086', '0.25356005'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0.86609426 0.25 ] [0.12190205 0.31124207 0.48236169] [0.67734918 0.67912232 0.13081138] [0.14563057 0.98994086 0.25356005]] spacegroup = 15 cell = [[12.0581, 0, 0], [0, 4.7296, 0], [-10.785026708473, 0, 5.2269519710374]] ========================================= Step Time Energy fmax BFGS: 0 15:44:11 -164.580996 2.048789 BFGS: 1 15:44:11 -164.351387 3.063396 BFGS: 2 15:44:11 -165.114504 2.839827 BFGS: 3 15:44:11 -164.829671 2.886094 BFGS: 4 15:44:11 -165.439972 2.056077 BFGS: 5 15:44:11 -165.937207 1.621490 BFGS: 6 15:44:11 -166.159401 1.703665 BFGS: 7 15:44:11 -166.387094 1.931932 BFGS: 8 15:44:11 -166.623335 1.789438 BFGS: 9 15:44:11 -166.833722 1.641795 BFGS: 10 15:44:12 -167.028634 1.371675 BFGS: 11 15:44:12 -167.198870 1.140955 BFGS: 12 15:44:12 -167.350152 1.069436 BFGS: 13 15:44:12 -167.477535 0.945697 BFGS: 14 15:44:12 -167.564756 0.751576 BFGS: 15 15:44:12 -167.675992 0.903746 BFGS: 16 15:44:12 -167.781385 1.238290 BFGS: 17 15:44:12 -167.890757 1.438421 BFGS: 18 15:44:12 -168.013747 1.495976 BFGS: 19 15:44:12 -168.123646 1.465354 BFGS: 20 15:44:12 -168.228485 1.404287 BFGS: 21 15:44:12 -168.330171 1.323819 BFGS: 22 15:44:13 -168.429614 1.230209 BFGS: 23 15:44:13 -168.527997 1.127952 BFGS: 24 15:44:13 -168.625422 1.041781 BFGS: 25 15:44:13 -168.721732 1.033698 BFGS: 26 15:44:13 -168.816647 1.007754 BFGS: 27 15:44:13 -168.914874 0.961178 BFGS: 28 15:44:13 -169.007842 0.874800 BFGS: 29 15:44:13 -169.096295 0.760643 BFGS: 30 15:44:13 -169.164512 0.603043 BFGS: 31 15:44:13 -169.226209 0.450263 BFGS: 32 15:44:13 -169.282436 0.633400 BFGS: 33 15:44:13 -169.317349 0.490082 BFGS: 34 15:44:14 -169.350379 0.693064 BFGS: 35 15:44:14 -169.382278 0.370457 BFGS: 36 15:44:14 -169.414133 0.312267 BFGS: 37 15:44:14 -169.442896 0.528760 BFGS: 38 15:44:14 -169.475740 0.688082 BFGS: 39 15:44:14 -169.517684 0.786263 BFGS: 40 15:44:14 -169.555085 0.719653 BFGS: 41 15:44:14 -169.586309 0.618443 BFGS: 42 15:44:14 -169.613746 0.565561 BFGS: 43 15:44:14 -169.636414 0.512690 BFGS: 44 15:44:14 -169.655616 0.422864 BFGS: 45 15:44:15 -169.670726 0.380493 BFGS: 46 15:44:15 -169.684903 0.450555 BFGS: 47 15:44:15 -169.697067 0.439060 BFGS: 48 15:44:15 -169.711064 0.664999 BFGS: 49 15:44:15 -169.724480 0.587994 BFGS: 50 15:44:15 -169.740238 0.609918 BFGS: 51 15:44:15 -169.756807 0.518929 BFGS: 52 15:44:15 -169.778904 0.414645 BFGS: 53 15:44:15 -169.795647 0.256425 BFGS: 54 15:44:15 -169.815022 0.201977 BFGS: 55 15:44:16 -169.819933 0.190491 BFGS: 56 15:44:16 -169.824379 0.225823 BFGS: 57 15:44:16 -169.830380 0.164432 BFGS: 58 15:44:16 -169.833231 0.106040 BFGS: 59 15:44:16 -169.835426 0.106605 BFGS: 60 15:44:16 -169.837275 0.105404 BFGS: 61 15:44:16 -169.843922 0.110203 BFGS: 62 15:44:16 -169.841685 0.124157 BFGS: 63 15:44:16 -169.844264 0.109497 BFGS: 64 15:44:16 -169.842349 0.090009 BFGS: 65 15:44:17 -169.844963 0.104924 BFGS: 66 15:44:17 -169.849861 0.125216 BFGS: 67 15:44:17 -169.854475 0.113283 BFGS: 68 15:44:17 -169.859553 0.100697 BFGS: 69 15:44:17 -169.864042 0.089719 BFGS: 70 15:44:17 -169.867711 0.076145 BFGS: 71 15:44:17 -169.870641 0.060615 BFGS: 72 15:44:17 -169.872791 0.051202 BFGS: 73 15:44:17 -169.874063 0.041622 BFGS: 74 15:44:17 -169.874933 0.038681 BFGS: 75 15:44:17 -169.876228 0.040384 BFGS: 76 15:44:18 -169.876963 0.040011 BFGS: 77 15:44:18 -169.877420 0.031081 BFGS: 78 15:44:18 -169.877684 0.019999 BFGS: 79 15:44:18 -169.877867 0.011792 BFGS: 80 15:44:18 -169.877958 0.007925 BFGS: 81 15:44:18 -169.877996 0.004878 BFGS: 82 15:44:18 -169.878010 0.004798 BFGS: 83 15:44:18 -169.878017 0.004830 BFGS: 84 15:44:18 -169.878028 0.004911 BFGS: 85 15:44:19 -169.878044 0.006156 BFGS: 86 15:44:19 -169.878068 0.010436 BFGS: 87 15:44:19 -169.878100 0.013971 BFGS: 88 15:44:19 -169.878125 0.012725 BFGS: 89 15:44:19 -169.878127 0.006036 BFGS: 90 15:44:19 -169.878121 0.001098 BFGS: 91 15:44:19 -169.878120 0.000204 BFGS: 92 15:44:19 -169.878121 0.000101 BFGS: 93 15:44:19 -169.878121 0.000038 BFGS: 94 15:44:19 -169.878121 0.000006 BFGS: 95 15:44:20 -169.878121 0.000002 BFGS: 96 15:44:20 -169.878121 0.000001 BFGS: 97 15:44:20 -169.878121 0.000000 BFGS: 98 15:44:20 -169.878121 0.000000 Minimization converged after 98 steps. Maximum force component: 5.881843417737246e-09 eV/Angstrom Maximum stress component: 2.1728052928422659e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[2.64853398e-16 8.69765579e-01 2.50000000e-01] [5.00000000e-01 3.69765579e-01 2.50000000e-01] [8.31970393e-16 1.30234421e-01 7.50000000e-01] [5.00000000e-01 6.30234421e-01 7.50000000e-01] [4.42196222e-02 3.60378315e-01 4.02841117e-01] [9.55780378e-01 3.60378315e-01 9.71588830e-02] [5.44219622e-01 8.60378315e-01 4.02841117e-01] [4.55780378e-01 8.60378315e-01 9.71588830e-02] [9.55780378e-01 6.39621685e-01 5.97158883e-01] [4.42196222e-02 6.39621685e-01 9.02841117e-01] [4.55780378e-01 1.39621685e-01 5.97158883e-01] [5.44219622e-01 1.39621685e-01 9.02841117e-01] [6.18487947e-01 6.90828493e-01 7.76989608e-02] [3.81512053e-01 6.90828493e-01 4.22301039e-01] [1.18487947e-01 1.90828493e-01 7.76989608e-02] [8.81512053e-01 1.90828493e-01 4.22301039e-01] [3.81512053e-01 3.09171507e-01 9.22301039e-01] [6.18487947e-01 3.09171507e-01 5.77698961e-01] [8.81512053e-01 8.09171507e-01 9.22301039e-01] [1.18487947e-01 8.09171507e-01 5.77698961e-01] [1.56698888e-01 7.15236835e-03 2.68105518e-01] [8.43301112e-01 7.15236835e-03 2.31894482e-01] [6.56698888e-01 5.07152368e-01 2.68105518e-01] [3.43301112e-01 5.07152368e-01 2.31894482e-01] [8.43301112e-01 9.92847632e-01 7.31894482e-01] [1.56698888e-01 9.92847632e-01 7.68105518e-01] [3.43301112e-01 4.92847632e-01 7.31894482e-01] [6.56698888e-01 4.92847632e-01 7.68105518e-01]] cellpar = Cell([[11.743462230795828, -5.6119908204807954e-18, -0.13731595422497134], [-1.9216687089724947e-18, 4.598531267976036, -8.840886339922868e-18], [-10.555512448310228, -4.149342023212724e-18, 4.917976842574551]]) forces = [[-7.77355502e-31 1.86020284e-12 -3.57632489e-30] [-7.77355502e-31 1.86020284e-12 -3.57632489e-30] [ 7.77355502e-31 -1.86020284e-12 3.57632489e-30] [ 7.77355502e-31 -1.86020284e-12 3.57632489e-30] [-1.22839448e-09 -3.46226330e-09 -4.27424198e-09] [ 1.22839448e-09 -3.46226330e-09 4.27424198e-09] [-1.22839448e-09 -3.46226330e-09 -4.27424198e-09] [ 1.22839448e-09 -3.46226330e-09 4.27424198e-09] [ 1.22839448e-09 3.46226330e-09 4.27424198e-09] [-1.22839448e-09 3.46226330e-09 -4.27424198e-09] [ 1.22839448e-09 3.46226330e-09 4.27424198e-09] [-1.22839448e-09 3.46226330e-09 -4.27424198e-09] [-3.91824143e-10 3.22715916e-09 2.30812339e-09] [ 3.91824143e-10 3.22715916e-09 -2.30812339e-09] [-3.91824143e-10 3.22715916e-09 2.30812339e-09] [ 3.91824143e-10 3.22715916e-09 -2.30812339e-09] [ 3.91824143e-10 -3.22715916e-09 -2.30812339e-09] [-3.91824143e-10 -3.22715916e-09 2.30812339e-09] [ 3.91824143e-10 -3.22715916e-09 -2.30812339e-09] [-3.91824143e-10 -3.22715916e-09 2.30812339e-09] [ 5.00078992e-09 -5.88184342e-09 -4.97041652e-09] [-5.00078992e-09 -5.88184342e-09 4.97041652e-09] [ 5.00078992e-09 -5.88184342e-09 -4.97041652e-09] [-5.00078992e-09 -5.88184342e-09 4.97041652e-09] [-5.00078992e-09 5.88184342e-09 4.97041652e-09] [ 5.00078992e-09 5.88184342e-09 -4.97041652e-09] [-5.00078992e-09 5.88184342e-09 4.97041652e-09] [ 5.00078992e-09 5.88184342e-09 -4.97041652e-09]] stress = [ 5.14411207e-11 1.96220099e-10 -5.20961099e-11 -4.36694307e-26 -2.17280529e-10 2.36388472e-29] energy per atom = -5.990588898837861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0