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 13:54:51 -113.010806 22.022591 BFGS: 1 13:54:51 -124.144801 17.504687 BFGS: 2 13:54:51 -133.885387 18.107333 BFGS: 3 13:54:51 -141.556739 14.069459 BFGS: 4 13:54:51 -147.874440 11.313065 BFGS: 5 13:54:51 -152.989734 8.698898 BFGS: 6 13:54:51 -157.172882 6.264165 BFGS: 7 13:54:51 -160.180313 4.305691 BFGS: 8 13:54:51 -162.264120 3.148114 BFGS: 9 13:54:51 -163.959024 3.470214 BFGS: 10 13:54:51 -165.540532 4.442198 BFGS: 11 13:54:51 -167.160944 5.420147 BFGS: 12 13:54:51 -169.040334 6.476270 BFGS: 13 13:54:51 -171.403131 7.616178 BFGS: 14 13:54:51 -174.330808 8.713628 BFGS: 15 13:54:51 -177.917452 9.573966 BFGS: 16 13:54:51 -181.543004 9.491298 BFGS: 17 13:54:51 -182.089925 10.971329 BFGS: 18 13:54:51 -183.404733 8.836306 BFGS: 19 13:54:51 -183.956654 8.913746 BFGS: 20 13:54:51 -184.500887 8.961206 BFGS: 21 13:54:51 -185.038905 8.991360 BFGS: 22 13:54:51 -185.571642 9.010324 BFGS: 23 13:54:51 -186.099686 9.021518 BFGS: 24 13:54:52 -186.623430 9.027086 BFGS: 25 13:54:52 -187.143155 9.028496 BFGS: 26 13:54:52 -187.659135 9.032916 BFGS: 27 13:54:52 -188.171649 9.029365 BFGS: 28 13:54:52 -188.680880 9.023981 BFGS: 29 13:54:52 -189.187006 9.017342 BFGS: 30 13:54:52 -189.690239 9.009851 BFGS: 31 13:54:52 -190.190808 9.001807 BFGS: 32 13:54:52 -190.688960 8.993433 BFGS: 33 13:54:52 -191.184953 8.984889 BFGS: 34 13:54:52 -191.679053 8.976285 BFGS: 35 13:54:52 -192.171526 8.967679 BFGS: 36 13:54:52 -192.662638 8.959091 BFGS: 37 13:54:52 -193.152643 8.950498 BFGS: 38 13:54:52 -193.641780 8.941845 BFGS: 39 13:54:52 -194.130596 8.933050 BFGS: 40 13:54:52 -194.619844 8.924205 BFGS: 41 13:54:52 -195.108924 8.914902 BFGS: 42 13:54:52 -195.598241 8.911740 BFGS: 43 13:54:52 -196.089170 8.900433 BFGS: 44 13:54:52 -196.580657 8.909388 BFGS: 45 13:54:52 -197.072537 8.904878 BFGS: 46 13:54:52 -197.566173 8.906750 BFGS: 47 13:54:52 -198.059609 8.893803 BFGS: 48 13:54:52 -198.552515 8.880138 BFGS: 49 13:54:52 -199.044221 8.866725 BFGS: 50 13:54:52 -199.534101 8.854203 BFGS: 51 13:54:53 -200.021767 8.842962 BFGS: 52 13:54:53 -200.507108 8.833253 BFGS: 53 13:54:53 -200.990280 8.825217 BFGS: 54 13:54:53 -201.471661 8.818905 BFGS: 55 13:54:53 -201.951810 8.814303 BFGS: 56 13:54:53 -202.431441 8.811359 BFGS: 57 13:54:53 -202.911400 8.809994 BFGS: 58 13:54:53 -203.392659 8.810130 BFGS: 59 13:54:53 -203.876323 8.811692 BFGS: 60 13:54:53 -204.363649 8.814624 BFGS: 61 13:54:53 -204.856145 8.826353 BFGS: 62 13:54:53 -205.356940 8.842138 BFGS: 63 13:54:53 -205.869130 8.873996 BFGS: 64 13:54:53 -206.394046 8.876425 BFGS: 65 13:54:53 -206.931105 8.885001 BFGS: 66 13:54:53 -207.484037 8.896116 BFGS: 67 13:54:53 -208.056800 8.909689 BFGS: 68 13:54:53 -208.654197 8.926068 BFGS: 69 13:54:53 -209.282208 8.945783 BFGS: 70 13:54:53 -209.949400 8.972827 BFGS: 71 13:54:53 -210.664968 9.001058 BFGS: 72 13:54:53 -211.441123 9.294742 BFGS: 73 13:54:53 -212.294514 9.638755 BFGS: 74 13:54:54 -213.248139 9.987123 BFGS: 75 13:54:54 -214.334337 10.329082 BFGS: 76 13:54:54 -215.591609 10.648319 BFGS: 77 13:54:54 -217.070979 10.937837 BFGS: 78 13:54:54 -218.829756 11.191645 BFGS: 79 13:54:54 -220.893078 11.391056 BFGS: 80 13:54:54 -222.988824 11.536328 BFGS: 81 13:54:54 -224.266876 11.651574 BFGS: 82 13:54:54 -225.207328 11.774544 BFGS: 83 13:54:54 -226.077971 11.907584 BFGS: 84 13:54:54 -226.925699 12.044832 BFGS: 85 13:54:54 -227.760686 12.182257 BFGS: 86 13:54:54 -228.586369 12.321358 BFGS: 87 13:54:54 -229.404572 12.451487 BFGS: 88 13:54:54 -230.214700 12.575543 BFGS: 89 13:54:54 -231.016587 12.690424 BFGS: 90 13:54:54 -231.808443 12.798417 BFGS: 91 13:54:54 -232.591489 12.897405 BFGS: 92 13:54:54 -233.365375 12.986707 BFGS: 93 13:54:54 -234.129789 13.065862 BFGS: 94 13:54:55 -234.884591 13.134841 BFGS: 95 13:54:55 -235.628484 13.192566 BFGS: 96 13:54:55 -236.362060 13.239193 BFGS: 97 13:54:55 -237.084959 13.274174 BFGS: 98 13:54:55 -237.796959 13.298486 BFGS: 99 13:54:55 -238.498879 13.309061 BFGS: 100 13:54:55 -239.189192 13.307117 BFGS: 101 13:54:55 -239.867502 13.291974 BFGS: 102 13:54:55 -240.533500 13.263295 BFGS: 103 13:54:55 -241.186849 13.220652 BFGS: 104 13:54:55 -241.827756 13.159624 BFGS: 105 13:54:55 -242.454243 13.088747 BFGS: 106 13:54:55 -243.066975 13.002070 BFGS: 107 13:54:55 -243.665796 12.901147 BFGS: 108 13:54:55 -244.249984 12.782266 BFGS: 109 13:54:55 -244.819354 12.646266 BFGS: 110 13:54:56 -245.373445 12.492306 BFGS: 111 13:54:56 -245.911786 12.319570 BFGS: 112 13:54:56 -246.433874 12.127125 BFGS: 113 13:54:56 -246.939165 11.913924 BFGS: 114 13:54:56 -247.427076 11.678783 BFGS: 115 13:54:56 -247.896971 11.420350 BFGS: 116 13:54:56 -248.348160 11.137074 BFGS: 117 13:54:56 -248.779889 10.827152 BFGS: 118 13:54:56 -249.191329 10.488473 BFGS: 119 13:54:56 -249.581570 10.118526 BFGS: 120 13:54:56 -249.949606 9.714286 BFGS: 121 13:54:57 -250.294326 9.272034 BFGS: 122 13:54:57 -250.614497 8.787086 BFGS: 123 13:54:57 -250.908756 8.253361 BFGS: 124 13:54:57 -251.175613 7.664340 BFGS: 125 13:54:57 -251.413557 7.007572 BFGS: 126 13:54:57 -251.620792 6.263784 BFGS: 127 13:54:57 -251.796831 5.404022 BFGS: 128 13:54:57 -251.940070 4.363122 BFGS: 129 13:54:57 -252.056380 2.942624 BFGS: 130 13:54:57 -252.139164 2.133901 BFGS: 131 13:54:58 -252.374018 1.715558 BFGS: 132 13:54:58 -252.494451 1.212309 BFGS: 133 13:54:58 -252.571053 0.729935 BFGS: 134 13:54:58 -252.612095 0.375025 BFGS: 135 13:54:58 -252.619002 0.222200 BFGS: 136 13:54:58 -252.621210 0.186176 BFGS: 137 13:54:58 -252.628149 0.217237 BFGS: 138 13:54:58 -252.632541 0.196055 BFGS: 139 13:54:58 -252.634773 0.104378 BFGS: 140 13:54:58 -252.635135 0.018175 BFGS: 141 13:54:58 -252.635155 0.003344 BFGS: 142 13:54:58 -252.635156 0.001343 BFGS: 143 13:54:58 -252.635156 0.000277 BFGS: 144 13:54:59 -252.635156 0.000082 BFGS: 145 13:54:59 -252.635156 0.000008 BFGS: 146 13:54:59 -252.635156 0.000002 BFGS: 147 13:54:59 -252.635156 0.000000 BFGS: 148 13:54:59 -252.635156 0.000000 Minimization converged after 148 steps. Maximum force component: 8.335240875225088e-09 eV/Angstrom Maximum stress component: 2.0227654592743417e-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 0.00000000e+00 9.23846027e-01] [5.00000000e-01 5.00000000e-01 4.23846027e-01] [0.00000000e+00 5.00000000e-01 1.73846027e-01] [5.00000000e-01 0.00000000e+00 6.73846027e-01] [5.00000000e-01 0.00000000e+00 8.26153973e-01] [0.00000000e+00 5.00000000e-01 3.26153973e-01] [5.00000000e-01 5.00000000e-01 5.76153973e-01] [0.00000000e+00 6.66825621e-34 7.61539730e-02] [4.11826219e-01 5.88173781e-01 1.56898420e-16] [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 1.56898420e-16] [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([[5.1987713015143315, 1.9608269393185706e-35, -2.1235692146024786e-37], [-3.624330356868118e-36, 5.198771301514356, 1.5744806009441602e-17], [6.329657641995947e-36, 2.846602890957295e-17, 8.51884905486622]]) forces = [[-4.10110743e-30 -2.78586475e-26 -8.33524088e-09] [ 4.10110743e-30 -2.78565969e-26 -8.33524088e-09] [-1.53791529e-30 -2.78524958e-26 -8.33524088e-09] [-8.20221487e-30 -2.78524958e-26 -8.33524088e-09] [ 2.05055372e-30 2.78504453e-26 8.33524088e-09] [-8.20221487e-30 2.78412178e-26 8.33524088e-09] [ 6.15166115e-30 2.78442936e-26 8.33524088e-09] [ 6.19323347e-45 2.78565969e-26 8.33524088e-09] [ 1.39299929e-09 -1.39299929e-09 -4.21542590e-27] [-1.39299929e-09 1.39299929e-09 4.21794597e-27] [ 1.39299929e-09 1.39299929e-09 4.21962602e-27] [-1.39299929e-09 -1.39299929e-09 -4.22550618e-27] [ 1.39299929e-09 -1.39299929e-09 -4.21878599e-27] [-1.39299929e-09 1.39299929e-09 4.21878599e-27] [ 1.39299929e-09 1.39299929e-09 4.22067605e-27] [-1.39299929e-09 -1.39299929e-09 -4.22550618e-27] [ 2.06693126e-09 7.75095847e-45 -1.34403740e-29] [-2.06693126e-09 -7.81832568e-45 -6.72018698e-30] [-1.64044297e-29 2.06693126e-09 6.28671212e-27] [ 1.44096389e-45 -2.06693126e-09 -6.23295063e-27] [ 2.06693126e-09 -4.10110743e-30 -2.01605609e-29] [-2.06693126e-09 -7.88569289e-45 -2.68807479e-29] [-3.07583058e-30 2.06693126e-09 6.26655156e-27] [-2.05055372e-30 -2.06693126e-09 -6.24639100e-27]] stress = [ 2.02276546e-10 2.02276546e-10 -1.23573864e-10 1.45606573e-29 -3.96834508e-46 8.65126238e-62] energy per atom = -10.526464817470538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0