element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 23:34:13 -409.572235 1.9172 BFGS: 1 23:34:13 -410.119478 0.8523 BFGS: 2 23:34:13 -410.308584 0.6223 BFGS: 3 23:34:13 -410.385764 0.4765 BFGS: 4 23:34:13 -410.422869 0.2764 BFGS: 5 23:34:13 -410.433401 0.2403 BFGS: 6 23:34:13 -410.443368 0.1529 BFGS: 7 23:34:13 -410.452642 0.1334 BFGS: 8 23:34:13 -410.463699 0.1696 BFGS: 9 23:34:13 -410.474677 0.1687 BFGS: 10 23:34:13 -410.484624 0.1439 BFGS: 11 23:34:13 -410.491936 0.1079 BFGS: 12 23:34:13 -410.496988 0.0929 BFGS: 13 23:34:13 -410.500756 0.0930 BFGS: 14 23:34:13 -410.504014 0.0807 BFGS: 15 23:34:13 -410.507276 0.0991 BFGS: 16 23:34:13 -410.511241 0.1112 BFGS: 17 23:34:13 -410.516835 0.1333 BFGS: 18 23:34:13 -410.524849 0.1533 BFGS: 19 23:34:13 -410.534379 0.1435 BFGS: 20 23:34:13 -410.542341 0.1034 BFGS: 21 23:34:13 -410.547208 0.0782 BFGS: 22 23:34:13 -410.550423 0.0742 BFGS: 23 23:34:13 -410.553186 0.0726 BFGS: 24 23:34:13 -410.556173 0.0754 BFGS: 25 23:34:13 -410.559795 0.0821 BFGS: 26 23:34:13 -410.565059 0.1126 BFGS: 27 23:34:13 -410.572638 0.1445 BFGS: 28 23:34:13 -410.581555 0.1347 BFGS: 29 23:34:13 -410.589200 0.1034 BFGS: 30 23:34:13 -410.593409 0.0803 BFGS: 31 23:34:13 -410.596014 0.0687 BFGS: 32 23:34:13 -410.598509 0.0634 BFGS: 33 23:34:13 -410.600803 0.0610 BFGS: 34 23:34:13 -410.602365 0.0558 BFGS: 35 23:34:13 -410.603341 0.0707 BFGS: 36 23:34:13 -410.604139 0.0770 BFGS: 37 23:34:13 -410.605001 0.0576 BFGS: 38 23:34:13 -410.605963 0.0519 BFGS: 39 23:34:13 -410.606863 0.0506 BFGS: 40 23:34:13 -410.607918 0.0485 BFGS: 41 23:34:13 -410.609150 0.0532 BFGS: 42 23:34:13 -410.610464 0.0424 BFGS: 43 23:34:13 -410.611714 0.0422 BFGS: 44 23:34:13 -410.612928 0.0426 BFGS: 45 23:34:13 -410.614152 0.0578 BFGS: 46 23:34:13 -410.615262 0.0616 BFGS: 47 23:34:13 -410.616099 0.0411 BFGS: 48 23:34:13 -410.616690 0.0301 BFGS: 49 23:34:13 -410.617159 0.0281 BFGS: 50 23:34:13 -410.617566 0.0292 BFGS: 51 23:34:13 -410.617918 0.0296 BFGS: 52 23:34:13 -410.618206 0.0213 BFGS: 53 23:34:13 -410.618413 0.0165 BFGS: 54 23:34:13 -410.618537 0.0145 BFGS: 55 23:34:13 -410.618614 0.0151 BFGS: 56 23:34:13 -410.618682 0.0140 BFGS: 57 23:34:13 -410.618753 0.0132 BFGS: 58 23:34:13 -410.618806 0.0122 BFGS: 59 23:34:13 -410.618834 0.0114 BFGS: 60 23:34:13 -410.618854 0.0109 BFGS: 61 23:34:13 -410.618887 0.0102 BFGS: 62 23:34:13 -410.618950 0.0137 BFGS: 63 23:34:13 -410.619053 0.0169 BFGS: 64 23:34:13 -410.619176 0.0142 BFGS: 65 23:34:13 -410.619274 0.0145 BFGS: 66 23:34:13 -410.619343 0.0124 BFGS: 67 23:34:13 -410.619399 0.0095 BFGS: 68 23:34:13 -410.619446 0.0086 BFGS: 69 23:34:13 -410.619472 0.0051 BFGS: 70 23:34:13 -410.619482 0.0034 BFGS: 71 23:34:13 -410.619487 0.0028 BFGS: 72 23:34:13 -410.619491 0.0027 BFGS: 73 23:34:13 -410.619495 0.0023 BFGS: 74 23:34:13 -410.619497 0.0025 BFGS: 75 23:34:13 -410.619500 0.0024 BFGS: 76 23:34:13 -410.619503 0.0023 BFGS: 77 23:34:13 -410.619506 0.0023 BFGS: 78 23:34:13 -410.619507 0.0020 BFGS: 79 23:34:13 -410.619508 0.0021 BFGS: 80 23:34:13 -410.619509 0.0021 BFGS: 81 23:34:13 -410.619509 0.0020 BFGS: 82 23:34:13 -410.619510 0.0020 BFGS: 83 23:34:13 -410.619511 0.0019 BFGS: 84 23:34:13 -410.619512 0.0017 BFGS: 85 23:34:13 -410.619513 0.0016 BFGS: 86 23:34:13 -410.619514 0.0014 BFGS: 87 23:34:13 -410.619515 0.0014 BFGS: 88 23:34:13 -410.619516 0.0015 BFGS: 89 23:34:13 -410.619517 0.0017 BFGS: 90 23:34:13 -410.619519 0.0017 BFGS: 91 23:34:13 -410.619519 0.0010 BFGS: 92 23:34:13 -410.619520 0.0005 BFGS: 93 23:34:13 -410.619520 0.0005 BFGS: 94 23:34:13 -410.619520 0.0005 BFGS: 95 23:34:13 -410.619520 0.0005 BFGS: 96 23:34:13 -410.619520 0.0005 BFGS: 97 23:34:13 -410.619520 0.0006 BFGS: 98 23:34:13 -410.619520 0.0007 BFGS: 99 23:34:13 -410.619520 0.0006 BFGS: 100 23:34:13 -410.619520 0.0003 BFGS: 101 23:34:13 -410.619520 0.0001 BFGS: 102 23:34:13 -410.619520 0.0000 BFGS: 103 23:34:13 -410.619520 0.0000 BFGS: 104 23:34:13 -410.619520 0.0000 BFGS: 105 23:34:13 -410.619520 0.0000 BFGS: 106 23:34:13 -410.619520 0.0000 BFGS: 107 23:34:13 -410.619520 0.0000 BFGS: 108 23:34:14 -410.619520 0.0000 BFGS: 109 23:34:14 -410.619520 0.0000 BFGS: 110 23:34:14 -410.619520 0.0000 BFGS: 111 23:34:14 -410.619520 0.0000 BFGS: 112 23:34:14 -410.619520 0.0000 BFGS: 113 23:34:14 -410.619520 0.0000 BFGS: 114 23:34:14 -410.619520 0.0000 BFGS: 115 23:34:14 -410.619520 0.0000 BFGS: 116 23:34:14 -410.619520 0.0000 BFGS: 117 23:34:14 -410.619520 0.0000 BFGS: 118 23:34:14 -410.619520 0.0000 Minimization converged after 118 steps. Maximum force component: 7.427151726968616e-09 eV/Angstrom Maximum stress component: 2.007188585249776e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 4.36527935e-35 5.00000000e-01] [1.00000000e+00 2.94339114e-01 2.50000000e-01] [1.00000000e+00 7.05660886e-01 7.50000000e-01] [6.97110093e-02 2.74982523e-01 9.66005140e-01] [9.30288991e-01 2.74982523e-01 5.33994860e-01] [9.30288991e-01 7.25017477e-01 3.39948596e-02] [6.97110093e-02 7.25017477e-01 4.66005140e-01] [7.31862213e-01 2.11775853e-01 9.69924372e-01] [2.68137787e-01 2.11775853e-01 5.30075628e-01] [2.68137787e-01 7.88224147e-01 3.00756280e-02] [7.31862213e-01 7.88224147e-01 4.69924372e-01] [5.88640456e-02 2.25640608e-01 1.12774699e-01] [9.41135954e-01 2.25640608e-01 3.87225301e-01] [9.41135954e-01 7.74359392e-01 8.87225301e-01] [5.88640456e-02 7.74359392e-01 6.12774699e-01] [6.80232538e-01 5.00551363e-01 9.72860226e-01] [3.19767462e-01 5.00551363e-01 5.27139774e-01] [3.19767462e-01 4.99448637e-01 2.71397737e-02] [6.80232538e-01 4.99448637e-01 4.72860226e-01] [6.33729402e-01 6.82157365e-01 7.78083692e-02] [3.66270598e-01 6.82157365e-01 4.22191631e-01] [3.66270598e-01 3.17842635e-01 9.22191631e-01] [6.33729402e-01 3.17842635e-01 5.77808369e-01] [9.41738751e-01 4.96218826e-01 1.32437430e-01] [5.82612485e-02 4.96218826e-01 3.67562570e-01] [5.82612485e-02 5.03781174e-01 8.67562570e-01] [9.41738751e-01 5.03781174e-01 6.32437430e-01] [6.90970655e-01 4.09477399e-01 2.66680928e-01] [3.09029345e-01 4.09477399e-01 2.33319072e-01] [3.09029345e-01 5.90522601e-01 7.33319072e-01] [6.90970655e-01 5.90522601e-01 7.66680928e-01] [4.47425989e-01 6.28395849e-01 1.71265466e-01] [5.52574011e-01 6.28395849e-01 3.28734534e-01] [5.52574011e-01 3.71604151e-01 8.28734534e-01] [4.47425989e-01 3.71604151e-01 6.71265466e-01] [5.00000000e-01 5.16865484e-01 2.50000000e-01] [5.00000000e-01 4.83134516e-01 7.50000000e-01] [9.68307597e-01 1.75994291e-01 1.39422976e-02] [3.16924029e-02 1.75994291e-01 4.86057702e-01] [3.16924029e-02 8.24005709e-01 9.86057702e-01] [9.68307597e-01 8.24005709e-01 5.13942298e-01] [7.98716606e-01 6.02848761e-01 5.51737027e-02] [2.01283394e-01 6.02848761e-01 4.44826297e-01] [2.01283394e-01 3.97151239e-01 9.44826297e-01] [7.98716606e-01 3.97151239e-01 5.55173703e-01] [9.20944779e-01 3.53678835e-01 3.17367142e-01] [7.90552206e-02 3.53678835e-01 1.82632858e-01] [7.90552206e-02 6.46321165e-01 6.82632858e-01] [9.20944779e-01 6.46321165e-01 8.17367142e-01] [4.19842033e-01 6.53163343e-01 7.72830162e-02] [5.80157967e-01 6.53163343e-01 4.22716984e-01] [5.80157967e-01 3.46836657e-01 9.22716984e-01] [4.19842033e-01 3.46836657e-01 5.77283016e-01]] cellpar = Cell([[7.4136594646277, 1.720617095675288e-19, 0.013442458981812089], [2.041809539104831e-19, 8.82385657771262, 2.2404125660415542e-18], [-7.718386437867232, 3.855345303348008e-18, 15.84617916028247]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.33150001e-29 1.43973655e-09 3.65554884e-28] [-3.03307302e-29 -1.43973655e-09 -3.68677340e-28] [ 4.29489383e-09 8.65626598e-10 -1.42023070e-09] [-4.29489383e-09 8.65626598e-10 1.42023070e-09] [-4.29489383e-09 -8.65626598e-10 1.42023070e-09] [ 4.29489383e-09 -8.65626598e-10 -1.42023070e-09] [-4.93437876e-09 -5.34668626e-09 -1.52508105e-09] [ 4.93437876e-09 -5.34668626e-09 1.52508105e-09] [ 4.93437876e-09 5.34668626e-09 1.52508105e-09] [-4.93437876e-09 5.34668626e-09 -1.52508105e-09] [ 4.36639414e-10 2.15131862e-09 3.74016365e-09] [-4.36639414e-10 2.15131862e-09 -3.74016365e-09] [-4.36639414e-10 -2.15131862e-09 -3.74016365e-09] [ 4.36639414e-10 -2.15131862e-09 3.74016365e-09] [ 2.68001600e-10 3.21324897e-09 1.13163427e-09] [-2.68001600e-10 3.21324897e-09 -1.13163427e-09] [-2.68001600e-10 -3.21324897e-09 -1.13163427e-09] [ 2.68001600e-10 -3.21324897e-09 1.13163427e-09] [ 1.04516956e-09 5.10224165e-09 -3.40966532e-09] [-1.04516956e-09 5.10224165e-09 3.40966532e-09] [-1.04516956e-09 -5.10224165e-09 3.40966532e-09] [ 1.04516956e-09 -5.10224165e-09 -3.40966532e-09] [ 5.42266430e-09 -2.17657026e-09 -1.46128027e-09] [-5.42266430e-09 -2.17657026e-09 1.46128027e-09] [-5.42266430e-09 2.17657026e-09 1.46128027e-09] [ 5.42266430e-09 2.17657026e-09 -1.46128027e-09] [ 1.59051976e-09 2.81880326e-10 4.55455613e-09] [-1.59051976e-09 2.81880326e-10 -4.55455613e-09] [-1.59051976e-09 -2.81880326e-10 -4.55455613e-09] [ 1.59051976e-09 -2.81880326e-10 4.55455613e-09] [-1.95609087e-09 3.16242223e-09 1.11724298e-09] [ 1.95609087e-09 3.16242223e-09 -1.11724298e-09] [ 1.95609087e-09 -3.16242223e-09 -1.11724298e-09] [-1.95609087e-09 -3.16242223e-09 1.11724298e-09] [-9.17793337e-29 -3.96632331e-09 -1.00706539e-27] [ 8.87349670e-29 3.96632331e-09 1.01331561e-27] [-1.79639283e-10 7.42715173e-09 2.09309893e-09] [ 1.79639283e-10 7.42715173e-09 -2.09309893e-09] [ 1.79639283e-10 -7.42715173e-09 -2.09309893e-09] [-1.79639283e-10 -7.42715173e-09 2.09309893e-09] [-1.37940603e-09 -3.32528313e-09 7.39926993e-09] [ 1.37940603e-09 -3.32528313e-09 -7.39926993e-09] [ 1.37940603e-09 3.32528313e-09 -7.39926993e-09] [-1.37940603e-09 3.32528313e-09 7.39926993e-09] [ 6.29627849e-09 -1.03391117e-09 -2.14176906e-09] [-6.29627849e-09 -1.03391117e-09 2.14176906e-09] [-6.29627849e-09 1.03391117e-09 2.14176906e-09] [ 6.29627849e-09 1.03391117e-09 -2.14176906e-09] [ 2.35136443e-09 -3.82996047e-09 -6.74503940e-11] [-2.35136443e-09 -3.82996047e-09 6.74503940e-11] [-2.35136443e-09 3.82996047e-09 6.74503940e-11] [ 2.35136443e-09 3.82996047e-09 -6.74503940e-11]] stress = [-2.00718859e-11 2.61435006e-12 -4.59738929e-12 -5.05936044e-31 1.97075770e-11 8.10900283e-31] energy per atom = -7.60406519443664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0