element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 16:10:28 -113.010806 22.022591 BFGS: 1 16:10:28 -124.144801 17.504687 BFGS: 2 16:10:28 -133.885387 18.107333 BFGS: 3 16:10:29 -141.556739 14.069459 BFGS: 4 16:10:29 -147.874440 11.313065 BFGS: 5 16:10:29 -152.989734 8.698898 BFGS: 6 16:10:29 -157.172882 6.264165 BFGS: 7 16:10:29 -160.180313 4.305691 BFGS: 8 16:10:29 -162.264120 3.148114 BFGS: 9 16:10:29 -163.959024 3.470214 BFGS: 10 16:10:29 -165.540532 4.442198 BFGS: 11 16:10:29 -167.160944 5.420147 BFGS: 12 16:10:29 -169.040334 6.476270 BFGS: 13 16:10:29 -171.403131 7.616178 BFGS: 14 16:10:29 -174.330808 8.713628 BFGS: 15 16:10:29 -177.917452 9.573966 BFGS: 16 16:10:29 -181.543004 9.491298 BFGS: 17 16:10:29 -182.089925 10.971329 BFGS: 18 16:10:29 -183.404733 8.836306 BFGS: 19 16:10:29 -183.956654 8.913746 BFGS: 20 16:10:29 -184.500887 8.961206 BFGS: 21 16:10:29 -185.038905 8.991360 BFGS: 22 16:10:29 -185.571642 9.010324 BFGS: 23 16:10:29 -186.099686 9.021518 BFGS: 24 16:10:29 -186.623430 9.027086 BFGS: 25 16:10:29 -187.143155 9.028496 BFGS: 26 16:10:29 -187.659135 9.032916 BFGS: 27 16:10:29 -188.171649 9.029365 BFGS: 28 16:10:29 -188.680880 9.023981 BFGS: 29 16:10:30 -189.187006 9.017342 BFGS: 30 16:10:30 -189.690239 9.009851 BFGS: 31 16:10:30 -190.190808 9.001807 BFGS: 32 16:10:30 -190.688960 8.993433 BFGS: 33 16:10:30 -191.184953 8.984889 BFGS: 34 16:10:30 -191.679053 8.976285 BFGS: 35 16:10:30 -192.171526 8.967679 BFGS: 36 16:10:30 -192.662638 8.959091 BFGS: 37 16:10:30 -193.152643 8.950498 BFGS: 38 16:10:30 -193.641780 8.941845 BFGS: 39 16:10:31 -194.130596 8.933050 BFGS: 40 16:10:31 -194.619844 8.924205 BFGS: 41 16:10:31 -195.108924 8.914902 BFGS: 42 16:10:31 -195.598241 8.911740 BFGS: 43 16:10:31 -196.089170 8.900433 BFGS: 44 16:10:31 -196.580657 8.909388 BFGS: 45 16:10:31 -197.072537 8.904878 BFGS: 46 16:10:31 -197.566173 8.906750 BFGS: 47 16:10:31 -198.059609 8.893803 BFGS: 48 16:10:31 -198.552515 8.880138 BFGS: 49 16:10:31 -199.044221 8.866725 BFGS: 50 16:10:31 -199.534101 8.854203 BFGS: 51 16:10:32 -200.021767 8.842962 BFGS: 52 16:10:32 -200.507108 8.833253 BFGS: 53 16:10:32 -200.990280 8.825217 BFGS: 54 16:10:32 -201.471661 8.818905 BFGS: 55 16:10:32 -201.951810 8.814303 BFGS: 56 16:10:32 -202.431441 8.811359 BFGS: 57 16:10:32 -202.911400 8.809994 BFGS: 58 16:10:32 -203.392659 8.810130 BFGS: 59 16:10:32 -203.876323 8.811692 BFGS: 60 16:10:32 -204.363649 8.814624 BFGS: 61 16:10:32 -204.856145 8.826353 BFGS: 62 16:10:32 -205.356940 8.842138 BFGS: 63 16:10:32 -205.869130 8.873996 BFGS: 64 16:10:32 -206.394046 8.876425 BFGS: 65 16:10:32 -206.931105 8.885001 BFGS: 66 16:10:32 -207.484037 8.896116 BFGS: 67 16:10:32 -208.056800 8.909689 BFGS: 68 16:10:32 -208.654197 8.926068 BFGS: 69 16:10:32 -209.282208 8.945783 BFGS: 70 16:10:32 -209.949400 8.972827 BFGS: 71 16:10:32 -210.664968 9.001058 BFGS: 72 16:10:32 -211.441123 9.294742 BFGS: 73 16:10:32 -212.294514 9.638755 BFGS: 74 16:10:32 -213.248139 9.987123 BFGS: 75 16:10:32 -214.334337 10.329082 BFGS: 76 16:10:32 -215.591609 10.648319 BFGS: 77 16:10:32 -217.070979 10.937837 BFGS: 78 16:10:32 -218.829756 11.191645 BFGS: 79 16:10:32 -220.893078 11.391056 BFGS: 80 16:10:32 -222.988824 11.536328 BFGS: 81 16:10:32 -224.266876 11.651574 BFGS: 82 16:10:32 -225.207328 11.774544 BFGS: 83 16:10:33 -226.077971 11.907584 BFGS: 84 16:10:33 -226.925699 12.044832 BFGS: 85 16:10:33 -227.760686 12.182257 BFGS: 86 16:10:33 -228.586369 12.321358 BFGS: 87 16:10:33 -229.404572 12.451487 BFGS: 88 16:10:33 -230.214700 12.575543 BFGS: 89 16:10:33 -231.016587 12.690424 BFGS: 90 16:10:33 -231.808443 12.798417 BFGS: 91 16:10:33 -232.591489 12.897405 BFGS: 92 16:10:33 -233.365375 12.986707 BFGS: 93 16:10:33 -234.129789 13.065862 BFGS: 94 16:10:33 -234.884591 13.134841 BFGS: 95 16:10:33 -235.628484 13.192566 BFGS: 96 16:10:33 -236.362060 13.239193 BFGS: 97 16:10:33 -237.084959 13.274174 BFGS: 98 16:10:33 -237.796959 13.298486 BFGS: 99 16:10:34 -238.498879 13.309061 BFGS: 100 16:10:34 -239.189192 13.307117 BFGS: 101 16:10:34 -239.867502 13.291974 BFGS: 102 16:10:34 -240.533500 13.263295 BFGS: 103 16:10:34 -241.186849 13.220652 BFGS: 104 16:10:34 -241.827756 13.159624 BFGS: 105 16:10:34 -242.454243 13.088747 BFGS: 106 16:10:34 -243.066975 13.002070 BFGS: 107 16:10:34 -243.665796 12.901147 BFGS: 108 16:10:34 -244.249984 12.782266 BFGS: 109 16:10:34 -244.819354 12.646266 BFGS: 110 16:10:34 -245.373445 12.492306 BFGS: 111 16:10:34 -245.911786 12.319570 BFGS: 112 16:10:34 -246.433874 12.127125 BFGS: 113 16:10:34 -246.939165 11.913924 BFGS: 114 16:10:34 -247.427076 11.678783 BFGS: 115 16:10:34 -247.896971 11.420350 BFGS: 116 16:10:34 -248.348160 11.137074 BFGS: 117 16:10:34 -248.779889 10.827152 BFGS: 118 16:10:35 -249.191329 10.488473 BFGS: 119 16:10:35 -249.581570 10.118526 BFGS: 120 16:10:35 -249.949606 9.714286 BFGS: 121 16:10:35 -250.294326 9.272034 BFGS: 122 16:10:35 -250.614497 8.787086 BFGS: 123 16:10:35 -250.908756 8.253361 BFGS: 124 16:10:35 -251.175613 7.664340 BFGS: 125 16:10:35 -251.413557 7.007572 BFGS: 126 16:10:35 -251.620792 6.263784 BFGS: 127 16:10:35 -251.796831 5.404022 BFGS: 128 16:10:35 -251.940070 4.363122 BFGS: 129 16:10:35 -252.056380 2.942624 BFGS: 130 16:10:35 -252.139164 2.133901 BFGS: 131 16:10:35 -252.374018 1.715558 BFGS: 132 16:10:35 -252.494451 1.212309 BFGS: 133 16:10:35 -252.571053 0.729935 BFGS: 134 16:10:36 -252.612095 0.375025 BFGS: 135 16:10:36 -252.619002 0.222200 BFGS: 136 16:10:36 -252.621210 0.186176 BFGS: 137 16:10:36 -252.628149 0.217237 BFGS: 138 16:10:36 -252.632541 0.196055 BFGS: 139 16:10:36 -252.634773 0.104378 BFGS: 140 16:10:36 -252.635135 0.018175 BFGS: 141 16:10:36 -252.635155 0.003344 BFGS: 142 16:10:36 -252.635156 0.001343 BFGS: 143 16:10:37 -252.635156 0.000277 BFGS: 144 16:10:37 -252.635156 0.000082 BFGS: 145 16:10:37 -252.635156 0.000008 BFGS: 146 16:10:37 -252.635156 0.000002 BFGS: 147 16:10:37 -252.635156 0.000000 BFGS: 148 16:10:37 -252.635156 0.000000 Minimization converged after 148 steps. Maximum force component: 8.335328051788256e-09 eV/Angstrom Maximum stress component: 2.0227587491165773e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.25659584e-31 9.23846027e-01] [5.00000000e-01 5.00000000e-01 4.23846027e-01] [0.00000000e+00 5.00000000e-01 1.73846027e-01] [5.00000000e-01 4.74187108e-32 6.73846027e-01] [5.00000000e-01 7.58699373e-32 8.26153973e-01] [0.00000000e+00 5.00000000e-01 3.26153973e-01] [5.00000000e-01 5.00000000e-01 5.76153973e-01] [0.00000000e+00 8.17972761e-32 7.61539730e-02] [4.11826219e-01 5.88173781e-01 7.84492099e-17] [8.81737809e-02 9.11826219e-01 5.00000000e-01] [4.11826219e-01 9.11826219e-01 2.50000000e-01] [8.81737809e-02 5.88173781e-01 7.50000000e-01] [9.11826219e-01 8.81737809e-02 5.00000000e-01] [5.88173781e-01 4.11826219e-01 7.84492099e-17] [9.11826219e-01 4.11826219e-01 7.50000000e-01] [5.88173781e-01 8.81737809e-02 2.50000000e-01] [7.97734449e-01 2.50000000e-01 1.25000000e-01] [7.02265551e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.97734449e-01 3.75000000e-01] [7.50000000e-01 2.02265551e-01 8.75000000e-01] [2.97734449e-01 7.50000000e-01 6.25000000e-01] [2.02265551e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.97734449e-01 8.75000000e-01] [2.50000000e-01 7.02265551e-01 3.75000000e-01]] cellpar = Cell([[5.198771301514329, 1.6793926592205748e-35, -2.154708070053696e-36], [-7.918352470302538e-36, 5.198771301514359, -3.798213327636185e-17], [3.251322343796614e-36, -8.876403745430119e-17, 8.51884905486622]]) forces = [[-3.18127932e-45 8.68497491e-26 -8.33532805e-09] [-3.18127932e-45 8.68538502e-26 -8.33532805e-09] [-3.18127932e-45 8.68517997e-26 -8.33532805e-09] [ 1.02527686e-29 8.68476985e-26 -8.33532805e-09] [ 1.23033223e-29 -8.68517997e-26 8.33532805e-09] [ 3.18127932e-45 -8.68559008e-26 8.33532805e-09] [ 4.10110743e-30 -8.68517997e-26 8.33532805e-09] [ 8.20221487e-30 -8.68517997e-26 8.33532805e-09] [ 1.39301218e-09 -1.39301218e-09 1.01806830e-26] [-1.39301218e-09 1.39301218e-09 -1.01794230e-26] [ 1.39301218e-09 1.39301218e-09 -1.01769029e-26] [-1.39301218e-09 -1.39301218e-09 1.01790030e-26] [ 1.39301218e-09 -1.39301218e-09 1.01739628e-26] [-1.39301218e-09 1.39301218e-09 -1.01722828e-26] [ 1.39301218e-09 1.39301218e-09 -1.01773229e-26] [-1.39301218e-09 -1.39301218e-09 1.01790030e-26] [ 2.06695677e-09 6.64201266e-45 3.36009349e-30] [-2.06695677e-09 1.53791529e-30 -6.72018698e-30] [-4.10110743e-30 2.06695677e-09 -1.51011504e-26] [ 3.14822316e-45 -2.06695677e-09 1.51011504e-26] [ 2.06695677e-09 6.67702390e-45 -8.56680968e-46] [-2.06695677e-09 -6.69452952e-45 1.68004674e-30] [-4.10110743e-30 2.06695677e-09 -1.51036705e-26] [-2.05055372e-30 -2.06695677e-09 1.51011504e-26]] stress = [ 2.02275875e-10 2.02275875e-10 -1.23576516e-10 -1.56121280e-26 3.56245013e-32 1.97755708e-48] energy per atom = -10.52646481747054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0