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 18:13:05 -164.580996 2.0488 BFGS: 1 18:13:05 -164.351387 3.0634 BFGS: 2 18:13:06 -165.114504 2.8398 BFGS: 3 18:13:06 -164.829671 2.8861 BFGS: 4 18:13:07 -165.439972 2.0561 BFGS: 5 18:13:07 -165.937207 1.6215 BFGS: 6 18:13:08 -166.159401 1.7037 BFGS: 7 18:13:08 -166.387094 1.9319 BFGS: 8 18:13:08 -166.623335 1.7894 BFGS: 9 18:13:09 -166.833722 1.6418 BFGS: 10 18:13:09 -167.028634 1.3717 BFGS: 11 18:13:10 -167.198870 1.1410 BFGS: 12 18:13:10 -167.350152 1.0694 BFGS: 13 18:13:10 -167.477535 0.9457 BFGS: 14 18:13:11 -167.564756 0.7516 BFGS: 15 18:13:11 -167.675992 0.9037 BFGS: 16 18:13:12 -167.781385 1.2383 BFGS: 17 18:13:12 -167.890757 1.4384 BFGS: 18 18:13:12 -168.013747 1.4960 BFGS: 19 18:13:13 -168.123646 1.4654 BFGS: 20 18:13:13 -168.228485 1.4043 BFGS: 21 18:13:13 -168.330171 1.3238 BFGS: 22 18:13:14 -168.429614 1.2302 BFGS: 23 18:13:14 -168.527997 1.1280 BFGS: 24 18:13:14 -168.625422 1.0418 BFGS: 25 18:13:14 -168.721732 1.0337 BFGS: 26 18:13:14 -168.816647 1.0078 BFGS: 27 18:13:15 -168.914874 0.9612 BFGS: 28 18:13:15 -169.007842 0.8748 BFGS: 29 18:13:15 -169.096295 0.7606 BFGS: 30 18:13:15 -169.164512 0.6030 BFGS: 31 18:13:15 -169.226209 0.4503 BFGS: 32 18:13:15 -169.282436 0.6334 BFGS: 33 18:13:15 -169.317349 0.4901 BFGS: 34 18:13:16 -169.350379 0.6931 BFGS: 35 18:13:16 -169.382278 0.3705 BFGS: 36 18:13:16 -169.414133 0.3123 BFGS: 37 18:13:17 -169.442896 0.5288 BFGS: 38 18:13:17 -169.475740 0.6881 BFGS: 39 18:13:18 -169.517684 0.7863 BFGS: 40 18:13:19 -169.555085 0.7197 BFGS: 41 18:13:19 -169.586309 0.6184 BFGS: 42 18:13:20 -169.613746 0.5656 BFGS: 43 18:13:20 -169.636414 0.5127 BFGS: 44 18:13:21 -169.655616 0.4229 BFGS: 45 18:13:21 -169.670726 0.3805 BFGS: 46 18:13:22 -169.684903 0.4506 BFGS: 47 18:13:22 -169.697067 0.4391 BFGS: 48 18:13:23 -169.711064 0.6650 BFGS: 49 18:13:23 -169.724480 0.5880 BFGS: 50 18:13:24 -169.740238 0.6099 BFGS: 51 18:13:24 -169.756807 0.5189 BFGS: 52 18:13:25 -169.778904 0.4146 BFGS: 53 18:13:25 -169.795647 0.2564 BFGS: 54 18:13:26 -169.815022 0.2020 BFGS: 55 18:13:26 -169.819933 0.1905 BFGS: 56 18:13:27 -169.824379 0.2258 BFGS: 57 18:13:28 -169.830380 0.1644 BFGS: 58 18:13:28 -169.833231 0.1060 BFGS: 59 18:13:29 -169.835426 0.1066 BFGS: 60 18:13:29 -169.837275 0.1054 BFGS: 61 18:13:30 -169.843922 0.1102 BFGS: 62 18:13:31 -169.841685 0.1242 BFGS: 63 18:13:32 -169.844264 0.1095 BFGS: 64 18:13:33 -169.842349 0.0900 BFGS: 65 18:13:35 -169.844963 0.1049 BFGS: 66 18:13:36 -169.849861 0.1252 BFGS: 67 18:13:37 -169.854475 0.1133 BFGS: 68 18:13:38 -169.859553 0.1007 BFGS: 69 18:13:39 -169.864042 0.0897 BFGS: 70 18:13:39 -169.867711 0.0761 BFGS: 71 18:13:40 -169.870641 0.0606 BFGS: 72 18:13:41 -169.872791 0.0512 BFGS: 73 18:13:42 -169.874063 0.0416 BFGS: 74 18:13:43 -169.874933 0.0387 BFGS: 75 18:13:44 -169.876228 0.0404 BFGS: 76 18:13:44 -169.876963 0.0400 BFGS: 77 18:13:45 -169.877420 0.0311 BFGS: 78 18:13:46 -169.877684 0.0200 BFGS: 79 18:13:47 -169.877867 0.0118 BFGS: 80 18:13:48 -169.877958 0.0079 BFGS: 81 18:13:48 -169.877996 0.0049 BFGS: 82 18:13:49 -169.878010 0.0048 BFGS: 83 18:13:50 -169.878017 0.0048 BFGS: 84 18:13:51 -169.878028 0.0049 BFGS: 85 18:13:52 -169.878044 0.0062 BFGS: 86 18:13:53 -169.878068 0.0104 BFGS: 87 18:13:54 -169.878100 0.0140 BFGS: 88 18:13:54 -169.878125 0.0127 BFGS: 89 18:13:56 -169.878127 0.0060 BFGS: 90 18:13:57 -169.878121 0.0011 BFGS: 91 18:13:57 -169.878120 0.0002 BFGS: 92 18:13:58 -169.878121 0.0001 BFGS: 93 18:13:59 -169.878121 0.0000 BFGS: 94 18:14:00 -169.878121 0.0000 BFGS: 95 18:14:00 -169.878121 0.0000 BFGS: 96 18:14:01 -169.878121 0.0000 BFGS: 97 18:14:02 -169.878121 0.0000 BFGS: 98 18:14:03 -169.878121 0.0000 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