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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 14:59:20 -357.948125 1.807787 BFGS: 1 14:59:20 -358.430177 0.851419 BFGS: 2 14:59:20 -358.714754 1.005856 BFGS: 3 14:59:20 -358.979636 0.987279 BFGS: 4 14:59:21 -359.196457 0.579733 BFGS: 5 14:59:21 -359.335358 0.534817 BFGS: 6 14:59:21 -359.463695 0.449919 BFGS: 7 14:59:21 -359.585716 0.521892 BFGS: 8 14:59:21 -359.700644 0.562928 BFGS: 9 14:59:21 -359.795173 0.421256 BFGS: 10 14:59:21 -359.865920 0.290507 BFGS: 11 14:59:21 -359.914904 0.283880 BFGS: 12 14:59:21 -359.948334 0.247542 BFGS: 13 14:59:22 -359.971681 0.256405 BFGS: 14 14:59:22 -359.995336 0.249468 BFGS: 15 14:59:22 -360.021844 0.243294 BFGS: 16 14:59:22 -360.049682 0.260311 BFGS: 17 14:59:22 -360.080399 0.267664 BFGS: 18 14:59:22 -360.113263 0.267546 BFGS: 19 14:59:22 -360.144718 0.263789 BFGS: 20 14:59:22 -360.173468 0.251192 BFGS: 21 14:59:22 -360.195678 0.146591 BFGS: 22 14:59:22 -360.206728 0.134898 BFGS: 23 14:59:23 -360.215572 0.169788 BFGS: 24 14:59:23 -360.227586 0.170997 BFGS: 25 14:59:23 -360.240335 0.151933 BFGS: 26 14:59:23 -360.251399 0.121032 BFGS: 27 14:59:23 -360.258347 0.115351 BFGS: 28 14:59:23 -360.263507 0.098288 BFGS: 29 14:59:23 -360.269045 0.090925 BFGS: 30 14:59:23 -360.274602 0.099965 BFGS: 31 14:59:23 -360.278898 0.100404 BFGS: 32 14:59:24 -360.282295 0.122985 BFGS: 33 14:59:24 -360.285675 0.113020 BFGS: 34 14:59:24 -360.289359 0.078221 BFGS: 35 14:59:24 -360.292680 0.084607 BFGS: 36 14:59:24 -360.294957 0.072670 BFGS: 37 14:59:24 -360.296505 0.061254 BFGS: 38 14:59:24 -360.297994 0.056371 BFGS: 39 14:59:24 -360.299774 0.053394 BFGS: 40 14:59:25 -360.301765 0.053559 BFGS: 41 14:59:25 -360.303685 0.064493 BFGS: 42 14:59:25 -360.305382 0.059232 BFGS: 43 14:59:25 -360.306976 0.051407 BFGS: 44 14:59:25 -360.308652 0.048546 BFGS: 45 14:59:25 -360.310303 0.047892 BFGS: 46 14:59:25 -360.311651 0.049696 BFGS: 47 14:59:25 -360.312702 0.044100 BFGS: 48 14:59:26 -360.313691 0.049914 BFGS: 49 14:59:26 -360.314748 0.054388 BFGS: 50 14:59:26 -360.315819 0.048595 BFGS: 51 14:59:26 -360.316858 0.060480 BFGS: 52 14:59:26 -360.317965 0.058395 BFGS: 53 14:59:26 -360.319229 0.043800 BFGS: 54 14:59:26 -360.320463 0.044484 BFGS: 55 14:59:27 -360.321368 0.035812 BFGS: 56 14:59:27 -360.322009 0.033078 BFGS: 57 14:59:27 -360.322708 0.033668 BFGS: 58 14:59:27 -360.323709 0.043407 BFGS: 59 14:59:27 -360.324876 0.042581 BFGS: 60 14:59:27 -360.325796 0.037988 BFGS: 61 14:59:27 -360.326348 0.032580 BFGS: 62 14:59:27 -360.326778 0.028559 BFGS: 63 14:59:28 -360.327321 0.028237 BFGS: 64 14:59:28 -360.328005 0.036004 BFGS: 65 14:59:28 -360.328686 0.035680 BFGS: 66 14:59:28 -360.329194 0.025437 BFGS: 67 14:59:28 -360.329520 0.026028 BFGS: 68 14:59:28 -360.329755 0.022012 BFGS: 69 14:59:29 -360.329958 0.020167 BFGS: 70 14:59:29 -360.330135 0.017271 BFGS: 71 14:59:29 -360.330285 0.015529 BFGS: 72 14:59:29 -360.330415 0.016607 BFGS: 73 14:59:29 -360.330546 0.018183 BFGS: 74 14:59:29 -360.330690 0.018027 BFGS: 75 14:59:29 -360.330826 0.014614 BFGS: 76 14:59:29 -360.330921 0.014879 BFGS: 77 14:59:30 -360.330984 0.014591 BFGS: 78 14:59:30 -360.331050 0.014162 BFGS: 79 14:59:30 -360.331150 0.013862 BFGS: 80 14:59:30 -360.331281 0.015902 BFGS: 81 14:59:30 -360.331398 0.015020 BFGS: 82 14:59:30 -360.331475 0.011063 BFGS: 83 14:59:30 -360.331536 0.010386 BFGS: 84 14:59:30 -360.331612 0.011952 BFGS: 85 14:59:30 -360.331700 0.010833 BFGS: 86 14:59:30 -360.331767 0.009608 BFGS: 87 14:59:31 -360.331805 0.006927 BFGS: 88 14:59:31 -360.331837 0.008364 BFGS: 89 14:59:31 -360.331879 0.010648 BFGS: 90 14:59:31 -360.331927 0.008193 BFGS: 91 14:59:31 -360.331968 0.008939 BFGS: 92 14:59:31 -360.332002 0.009377 BFGS: 93 14:59:31 -360.332049 0.012407 BFGS: 94 14:59:31 -360.332123 0.017391 BFGS: 95 14:59:31 -360.332210 0.016297 BFGS: 96 14:59:32 -360.332265 0.008695 BFGS: 97 14:59:32 -360.332283 0.004286 BFGS: 98 14:59:32 -360.332291 0.004131 BFGS: 99 14:59:32 -360.332299 0.003372 BFGS: 100 14:59:32 -360.332308 0.003214 BFGS: 101 14:59:32 -360.332312 0.001853 BFGS: 102 14:59:32 -360.332313 0.001847 BFGS: 103 14:59:33 -360.332313 0.001862 BFGS: 104 14:59:33 -360.332314 0.001876 BFGS: 105 14:59:33 -360.332315 0.001883 BFGS: 106 14:59:33 -360.332316 0.001865 BFGS: 107 14:59:33 -360.332316 0.001832 BFGS: 108 14:59:33 -360.332317 0.001785 BFGS: 109 14:59:33 -360.332318 0.001704 BFGS: 110 14:59:34 -360.332320 0.002368 BFGS: 111 14:59:34 -360.332324 0.002934 BFGS: 112 14:59:34 -360.332328 0.002634 BFGS: 113 14:59:34 -360.332330 0.001727 BFGS: 114 14:59:34 -360.332332 0.001781 BFGS: 115 14:59:34 -360.332334 0.001882 BFGS: 116 14:59:34 -360.332336 0.002041 BFGS: 117 14:59:35 -360.332339 0.001862 BFGS: 118 14:59:35 -360.332341 0.000840 BFGS: 119 14:59:35 -360.332341 0.000160 BFGS: 120 14:59:35 -360.332341 0.000110 BFGS: 121 14:59:35 -360.332341 0.000111 BFGS: 122 14:59:35 -360.332341 0.000154 BFGS: 123 14:59:35 -360.332341 0.000206 BFGS: 124 14:59:35 -360.332341 0.000259 BFGS: 125 14:59:35 -360.332341 0.000241 BFGS: 126 14:59:35 -360.332341 0.000129 BFGS: 127 14:59:35 -360.332342 0.000093 BFGS: 128 14:59:36 -360.332342 0.000090 BFGS: 129 14:59:36 -360.332342 0.000090 BFGS: 130 14:59:36 -360.332342 0.000089 BFGS: 131 14:59:36 -360.332342 0.000086 BFGS: 132 14:59:36 -360.332342 0.000080 BFGS: 133 14:59:36 -360.332342 0.000066 BFGS: 134 14:59:36 -360.332342 0.000052 BFGS: 135 14:59:37 -360.332342 0.000043 BFGS: 136 14:59:37 -360.332342 0.000017 BFGS: 137 14:59:37 -360.332342 0.000003 BFGS: 138 14:59:37 -360.332342 0.000000 BFGS: 139 14:59:37 -360.332342 0.000000 BFGS: 140 14:59:37 -360.332342 0.000000 BFGS: 141 14:59:37 -360.332342 0.000000 Minimization converged after 141 steps. Maximum force component: 4.8441003153154574e-09 eV/Angstrom Maximum stress component: 1.8062343701492307e-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] [5.88218399e-17 1.27519193e-34 5.00000000e-01] [2.93476084e-17 3.02933440e-01 2.50000000e-01] [4.70429036e-16 6.97066560e-01 7.50000000e-01] [8.21693182e-02 2.57064680e-01 9.61190681e-01] [9.17830682e-01 2.57064680e-01 5.38809319e-01] [9.17830682e-01 7.42935320e-01 3.88093188e-02] [8.21693182e-02 7.42935320e-01 4.61190681e-01] [7.41648916e-01 2.21273091e-01 9.67283644e-01] [2.58351084e-01 2.21273091e-01 5.32716356e-01] [2.58351084e-01 7.78726909e-01 3.27163556e-02] [7.41648916e-01 7.78726909e-01 4.67283644e-01] [6.09220134e-02 2.29727615e-01 1.11695710e-01] [9.39077987e-01 2.29727615e-01 3.88304290e-01] [9.39077987e-01 7.70272385e-01 8.88304290e-01] [6.09220134e-02 7.70272385e-01 6.11695710e-01] [6.97154989e-01 5.07392519e-01 9.71258298e-01] [3.02845011e-01 5.07392519e-01 5.28741702e-01] [3.02845011e-01 4.92607481e-01 2.87417017e-02] [6.97154989e-01 4.92607481e-01 4.71258298e-01] [6.24667665e-01 6.71172368e-01 7.53595416e-02] [3.75332335e-01 6.71172368e-01 4.24640458e-01] [3.75332335e-01 3.28827632e-01 9.24640458e-01] [6.24667665e-01 3.28827632e-01 5.75359542e-01] [9.57077472e-01 5.08226929e-01 1.36678369e-01] [4.29225281e-02 5.08226929e-01 3.63321631e-01] [4.29225281e-02 4.91773071e-01 8.63321631e-01] [9.57077472e-01 4.91773071e-01 6.36678369e-01] [6.88331301e-01 4.00709528e-01 2.64467482e-01] [3.11668699e-01 4.00709528e-01 2.35532518e-01] [3.11668699e-01 5.99290472e-01 7.35532518e-01] [6.88331301e-01 5.99290472e-01 7.64467482e-01] [4.47054359e-01 6.20667640e-01 1.72280672e-01] [5.52945641e-01 6.20667640e-01 3.27719328e-01] [5.52945641e-01 3.79332360e-01 8.27719328e-01] [4.47054359e-01 3.79332360e-01 6.72280672e-01] [5.00000000e-01 5.06368481e-01 2.50000000e-01] [5.00000000e-01 4.93631519e-01 7.50000000e-01] [9.74245736e-01 1.77333345e-01 1.32088437e-02] [2.57542638e-02 1.77333345e-01 4.86791156e-01] [2.57542638e-02 8.22666655e-01 9.86791156e-01] [9.74245736e-01 8.22666655e-01 5.13208844e-01] [8.02692914e-01 6.04049922e-01 5.65876780e-02] [1.97307086e-01 6.04049922e-01 4.43412322e-01] [1.97307086e-01 3.95950078e-01 9.43412322e-01] [8.02692914e-01 3.95950078e-01 5.56587678e-01] [9.20982310e-01 3.57294532e-01 3.18918525e-01] [7.90176902e-02 3.57294532e-01 1.81081475e-01] [7.90176902e-02 6.42705468e-01 6.81081475e-01] [9.20982310e-01 6.42705468e-01 8.18918525e-01] [4.11704374e-01 6.43815190e-01 7.59951172e-02] [5.88295626e-01 6.43815190e-01 4.24004883e-01] [5.88295626e-01 3.56184810e-01 9.24004883e-01] [4.11704374e-01 3.56184810e-01 5.75995117e-01]] cellpar = Cell([[7.549733411237793, 1.322551429744408e-18, 0.04759817885564117], [1.5778549215114535e-18, 9.061835652322173, 2.3492881778313858e-18], [-7.78733407776163, 2.908594244091341e-18, 15.950363315488838]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.16015212e-28 6.66291161e-10 1.72736519e-28] [-1.17550993e-28 -6.66291161e-10 -1.69590865e-28] [ 8.24190369e-10 7.67496691e-10 -1.18816713e-10] [-8.24190369e-10 7.67496691e-10 1.18816713e-10] [-8.24190369e-10 -7.67496691e-10 1.18816713e-10] [ 8.24190369e-10 -7.67496691e-10 -1.18816713e-10] [-3.62320247e-09 2.81603898e-09 -2.14912633e-09] [ 3.62320247e-09 2.81603898e-09 2.14912633e-09] [ 3.62320247e-09 -2.81603898e-09 2.14912633e-09] [-3.62320247e-09 -2.81603898e-09 -2.14912633e-09] [ 1.96782056e-10 -9.20035020e-10 -2.90555116e-09] [-1.96782056e-10 -9.20035020e-10 2.90555116e-09] [-1.96782056e-10 9.20035020e-10 2.90555116e-09] [ 1.96782056e-10 9.20035020e-10 -2.90555116e-09] [-2.92164071e-11 1.70510656e-10 -5.50452260e-10] [ 2.92164071e-11 1.70510656e-10 5.50452260e-10] [ 2.92164071e-11 -1.70510656e-10 5.50452260e-10] [-2.92164071e-11 -1.70510656e-10 -5.50452260e-10] [ 8.73688579e-10 1.58969016e-10 -5.60055294e-10] [-8.73688579e-10 1.58969016e-10 5.60055294e-10] [-8.73688579e-10 -1.58969016e-10 5.60055294e-10] [ 8.73688579e-10 -1.58969016e-10 -5.60055294e-10] [-2.68232816e-09 4.84410032e-09 -4.48408225e-09] [ 2.68232816e-09 4.84410032e-09 4.48408225e-09] [ 2.68232816e-09 -4.84410032e-09 4.48408225e-09] [-2.68232816e-09 -4.84410032e-09 -4.48408225e-09] [ 5.25516216e-10 1.61689606e-10 1.11871683e-09] [-5.25516216e-10 1.61689606e-10 -1.11871683e-09] [-5.25516216e-10 -1.61689606e-10 -1.11871683e-09] [ 5.25516216e-10 -1.61689606e-10 1.11871683e-09] [ 8.84404272e-10 1.82008261e-09 -4.53583529e-09] [-8.84404272e-10 1.82008261e-09 4.53583529e-09] [-8.84404272e-10 -1.82008261e-09 4.53583529e-09] [ 8.84404272e-10 -1.82008261e-09 -4.53583529e-09] [-6.39226643e-28 -3.67116565e-09 -9.51752646e-28] [ 6.39226643e-28 3.67116565e-09 9.51752646e-28] [ 1.55134598e-09 -9.79587300e-10 4.40436505e-09] [-1.55134598e-09 -9.79587300e-10 -4.40436505e-09] [-1.55134598e-09 9.79587300e-10 -4.40436505e-09] [ 1.55134598e-09 9.79587300e-10 4.40436505e-09] [ 1.70888697e-09 -1.52697187e-09 3.39720264e-09] [-1.70888697e-09 -1.52697187e-09 -3.39720264e-09] [-1.70888697e-09 1.52697187e-09 -3.39720264e-09] [ 1.70888697e-09 1.52697187e-09 3.39720264e-09] [-1.78908388e-09 -2.81130772e-09 -3.86424771e-09] [ 1.78908388e-09 -2.81130772e-09 3.86424771e-09] [ 1.78908388e-09 2.81130772e-09 3.86424771e-09] [-1.78908388e-09 2.81130772e-09 -3.86424771e-09] [-2.98012177e-09 2.28424674e-09 9.85823340e-10] [ 2.98012177e-09 2.28424674e-09 -9.85823340e-10] [ 2.98012177e-09 -2.28424674e-09 -9.85823340e-10] [-2.98012177e-09 -2.28424674e-09 9.85823340e-10]] stress = [-1.11634972e-11 2.42042417e-12 7.59265952e-12 4.08351759e-30 -1.80623437e-11 4.21606747e-31] energy per atom = -6.672821140543823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0