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 17:59:34 -113.010806 22.0226 BFGS: 1 17:59:34 -124.144801 17.5047 BFGS: 2 17:59:34 -133.885387 18.1073 BFGS: 3 17:59:34 -141.556739 14.0695 BFGS: 4 17:59:34 -147.874440 11.3131 BFGS: 5 17:59:34 -152.989734 8.6989 BFGS: 6 17:59:34 -157.172882 6.2642 BFGS: 7 17:59:34 -160.180313 4.3057 BFGS: 8 17:59:34 -162.264120 3.1481 BFGS: 9 17:59:34 -163.959024 3.4702 BFGS: 10 17:59:34 -165.540532 4.4422 BFGS: 11 17:59:34 -167.160944 5.4201 BFGS: 12 17:59:34 -169.040334 6.4763 BFGS: 13 17:59:34 -171.403131 7.6162 BFGS: 14 17:59:34 -174.330808 8.7136 BFGS: 15 17:59:34 -177.917452 9.5740 BFGS: 16 17:59:34 -181.543004 9.4913 BFGS: 17 17:59:34 -182.089925 10.9713 BFGS: 18 17:59:34 -183.404733 8.8363 BFGS: 19 17:59:34 -183.956654 8.9137 BFGS: 20 17:59:34 -184.500887 8.9612 BFGS: 21 17:59:34 -185.038905 8.9914 BFGS: 22 17:59:34 -185.571642 9.0103 BFGS: 23 17:59:34 -186.099686 9.0215 BFGS: 24 17:59:34 -186.623430 9.0271 BFGS: 25 17:59:34 -187.143155 9.0285 BFGS: 26 17:59:34 -187.659135 9.0329 BFGS: 27 17:59:34 -188.171649 9.0294 BFGS: 28 17:59:34 -188.680880 9.0240 BFGS: 29 17:59:34 -189.187006 9.0173 BFGS: 30 17:59:34 -189.690239 9.0099 BFGS: 31 17:59:34 -190.190808 9.0018 BFGS: 32 17:59:34 -190.688960 8.9934 BFGS: 33 17:59:34 -191.184953 8.9849 BFGS: 34 17:59:34 -191.679053 8.9763 BFGS: 35 17:59:34 -192.171526 8.9677 BFGS: 36 17:59:34 -192.662638 8.9591 BFGS: 37 17:59:34 -193.152643 8.9505 BFGS: 38 17:59:34 -193.641780 8.9418 BFGS: 39 17:59:34 -194.130596 8.9331 BFGS: 40 17:59:34 -194.619844 8.9242 BFGS: 41 17:59:34 -195.108924 8.9149 BFGS: 42 17:59:34 -195.598241 8.9117 BFGS: 43 17:59:34 -196.089170 8.9004 BFGS: 44 17:59:34 -196.580657 8.9094 BFGS: 45 17:59:34 -197.072537 8.9049 BFGS: 46 17:59:34 -197.566173 8.9067 BFGS: 47 17:59:34 -198.059609 8.8938 BFGS: 48 17:59:35 -198.552515 8.8801 BFGS: 49 17:59:35 -199.044221 8.8667 BFGS: 50 17:59:35 -199.534101 8.8542 BFGS: 51 17:59:35 -200.021767 8.8430 BFGS: 52 17:59:35 -200.507108 8.8333 BFGS: 53 17:59:35 -200.990280 8.8252 BFGS: 54 17:59:35 -201.471661 8.8189 BFGS: 55 17:59:35 -201.951810 8.8143 BFGS: 56 17:59:35 -202.431441 8.8114 BFGS: 57 17:59:35 -202.911400 8.8100 BFGS: 58 17:59:35 -203.392659 8.8101 BFGS: 59 17:59:35 -203.876323 8.8117 BFGS: 60 17:59:35 -204.363649 8.8146 BFGS: 61 17:59:35 -204.856145 8.8264 BFGS: 62 17:59:35 -205.356940 8.8421 BFGS: 63 17:59:35 -205.869130 8.8740 BFGS: 64 17:59:35 -206.394046 8.8764 BFGS: 65 17:59:35 -206.931105 8.8850 BFGS: 66 17:59:35 -207.484037 8.8961 BFGS: 67 17:59:35 -208.056800 8.9097 BFGS: 68 17:59:35 -208.654197 8.9261 BFGS: 69 17:59:35 -209.282208 8.9458 BFGS: 70 17:59:35 -209.949400 8.9728 BFGS: 71 17:59:35 -210.664968 9.0011 BFGS: 72 17:59:35 -211.441123 9.2947 BFGS: 73 17:59:35 -212.294514 9.6388 BFGS: 74 17:59:35 -213.248139 9.9871 BFGS: 75 17:59:35 -214.334337 10.3291 BFGS: 76 17:59:35 -215.591609 10.6483 BFGS: 77 17:59:35 -217.070979 10.9378 BFGS: 78 17:59:35 -218.829756 11.1916 BFGS: 79 17:59:35 -220.893078 11.3911 BFGS: 80 17:59:35 -222.988824 11.5363 BFGS: 81 17:59:35 -224.266876 11.6516 BFGS: 82 17:59:35 -225.207328 11.7745 BFGS: 83 17:59:35 -226.077971 11.9076 BFGS: 84 17:59:35 -226.925699 12.0448 BFGS: 85 17:59:35 -227.760686 12.1823 BFGS: 86 17:59:35 -228.586369 12.3214 BFGS: 87 17:59:35 -229.404572 12.4515 BFGS: 88 17:59:35 -230.214700 12.5755 BFGS: 89 17:59:35 -231.016587 12.6904 BFGS: 90 17:59:35 -231.808443 12.7984 BFGS: 91 17:59:35 -232.591489 12.8974 BFGS: 92 17:59:36 -233.365375 12.9867 BFGS: 93 17:59:36 -234.129789 13.0659 BFGS: 94 17:59:36 -234.884591 13.1348 BFGS: 95 17:59:36 -235.628484 13.1926 BFGS: 96 17:59:36 -236.362060 13.2392 BFGS: 97 17:59:36 -237.084959 13.2742 BFGS: 98 17:59:36 -237.796959 13.2985 BFGS: 99 17:59:36 -238.498879 13.3091 BFGS: 100 17:59:36 -239.189192 13.3071 BFGS: 101 17:59:36 -239.867502 13.2920 BFGS: 102 17:59:36 -240.533500 13.2633 BFGS: 103 17:59:36 -241.186849 13.2207 BFGS: 104 17:59:36 -241.827756 13.1596 BFGS: 105 17:59:36 -242.454243 13.0887 BFGS: 106 17:59:36 -243.066975 13.0021 BFGS: 107 17:59:36 -243.665796 12.9011 BFGS: 108 17:59:36 -244.249984 12.7823 BFGS: 109 17:59:36 -244.819354 12.6463 BFGS: 110 17:59:36 -245.373445 12.4923 BFGS: 111 17:59:36 -245.911786 12.3196 BFGS: 112 17:59:36 -246.433874 12.1271 BFGS: 113 17:59:36 -246.939165 11.9139 BFGS: 114 17:59:36 -247.427076 11.6788 BFGS: 115 17:59:36 -247.896971 11.4204 BFGS: 116 17:59:36 -248.348160 11.1371 BFGS: 117 17:59:36 -248.779889 10.8272 BFGS: 118 17:59:36 -249.191329 10.4885 BFGS: 119 17:59:36 -249.581570 10.1185 BFGS: 120 17:59:36 -249.949606 9.7143 BFGS: 121 17:59:36 -250.294326 9.2720 BFGS: 122 17:59:36 -250.614497 8.7871 BFGS: 123 17:59:36 -250.908756 8.2534 BFGS: 124 17:59:36 -251.175613 7.6643 BFGS: 125 17:59:36 -251.413557 7.0076 BFGS: 126 17:59:36 -251.620792 6.2638 BFGS: 127 17:59:36 -251.796831 5.4040 BFGS: 128 17:59:36 -251.940070 4.3631 BFGS: 129 17:59:36 -252.056380 2.9426 BFGS: 130 17:59:36 -252.139164 2.1339 BFGS: 131 17:59:37 -252.374018 1.7156 BFGS: 132 17:59:37 -252.494451 1.2123 BFGS: 133 17:59:37 -252.571053 0.7299 BFGS: 134 17:59:37 -252.612095 0.3750 BFGS: 135 17:59:37 -252.619002 0.2222 BFGS: 136 17:59:37 -252.621210 0.1862 BFGS: 137 17:59:37 -252.628149 0.2172 BFGS: 138 17:59:37 -252.632541 0.1961 BFGS: 139 17:59:37 -252.634773 0.1044 BFGS: 140 17:59:37 -252.635135 0.0182 BFGS: 141 17:59:37 -252.635155 0.0033 BFGS: 142 17:59:37 -252.635156 0.0013 BFGS: 143 17:59:37 -252.635156 0.0003 BFGS: 144 17:59:37 -252.635156 0.0001 BFGS: 145 17:59:37 -252.635156 0.0000 BFGS: 146 17:59:37 -252.635156 0.0000 BFGS: 147 17:59:37 -252.635156 0.0000 BFGS: 148 17:59:37 -252.635156 0.0000 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