element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B2C7D_tP24_113_e_e_cef_a Parameter names: ['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6759', '0.67560807', '0.82227926', '0.14425315', '0.97539775', '0.34465717', '0.51537681', '0.1452187', '0.3092328', '0.15110751', '0.093873907', '0.17757643'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.14425315 0.64425315 0.97539775] [0.34465717 0.84465717 0.51537681] [0. 0.5 0.82227926] [0.1452187 0.6452187 0.3092328 ] [0.15110751 0.09387391 0.17757643] [0. 0. 0. ]] spacegroup = 113 cell = [[7.6759, 0, 0], [0, 7.6759, 0], [0, 0, 5.1859]] ========================================= Step Time Energy fmax BFGS: 0 13:22:31 -145.665125 24.1233 BFGS: 1 13:22:31 -155.455896 12.4784 BFGS: 2 13:22:31 -161.225083 9.4856 BFGS: 3 13:22:31 -163.509096 5.3564 BFGS: 4 13:22:31 -165.248188 3.5203 BFGS: 5 13:22:32 -166.031891 3.8394 BFGS: 6 13:22:32 -166.666749 3.9965 BFGS: 7 13:22:32 -167.271707 4.0990 BFGS: 8 13:22:32 -167.871252 4.1694 BFGS: 9 13:22:32 -168.470927 4.2234 BFGS: 10 13:22:32 -169.073832 4.2707 BFGS: 11 13:22:32 -169.679579 4.3040 BFGS: 12 13:22:32 -170.287758 4.3308 BFGS: 13 13:22:32 -170.897791 4.3486 BFGS: 14 13:22:32 -171.509044 4.4013 BFGS: 15 13:22:32 -172.120750 4.5346 BFGS: 16 13:22:32 -172.732099 4.6600 BFGS: 17 13:22:33 -173.342837 4.7784 BFGS: 18 13:22:33 -173.951094 4.8891 BFGS: 19 13:22:33 -174.556376 4.9862 BFGS: 20 13:22:33 -175.157527 5.0758 BFGS: 21 13:22:33 -175.753573 5.1509 BFGS: 22 13:22:33 -176.344104 5.2171 BFGS: 23 13:22:33 -176.926659 5.2672 BFGS: 24 13:22:33 -177.501161 5.3051 BFGS: 25 13:22:33 -178.066161 5.3255 BFGS: 26 13:22:33 -178.621192 5.3329 BFGS: 27 13:22:33 -179.165925 5.3229 BFGS: 28 13:22:33 -179.699631 5.2933 BFGS: 29 13:22:33 -180.222322 5.2479 BFGS: 30 13:22:33 -180.733974 5.1840 BFGS: 31 13:22:33 -181.235716 5.1839 BFGS: 32 13:22:33 -181.727272 5.3310 BFGS: 33 13:22:33 -182.209508 5.5066 BFGS: 34 13:22:33 -182.683163 5.6317 BFGS: 35 13:22:34 -183.148658 5.8186 BFGS: 36 13:22:34 -183.609548 5.9422 BFGS: 37 13:22:34 -184.067314 6.1127 BFGS: 38 13:22:34 -184.526801 6.2522 BFGS: 39 13:22:34 -184.989908 6.4114 BFGS: 40 13:22:34 -185.459207 6.5580 BFGS: 41 13:22:34 -185.937196 6.7110 BFGS: 42 13:22:34 -186.425870 6.8603 BFGS: 43 13:22:34 -186.926763 7.0210 BFGS: 44 13:22:34 -187.438690 7.1738 BFGS: 45 13:22:34 -187.962355 7.3255 BFGS: 46 13:22:34 -188.493198 7.4796 BFGS: 47 13:22:34 -189.028326 7.6357 BFGS: 48 13:22:34 -189.581126 7.7989 BFGS: 49 13:22:34 -190.167141 7.9475 BFGS: 50 13:22:34 -190.797679 8.1115 BFGS: 51 13:22:34 -191.490222 8.2582 BFGS: 52 13:22:34 -192.263774 8.4115 BFGS: 53 13:22:34 -193.134450 8.5467 BFGS: 54 13:22:34 -194.118852 8.6794 BFGS: 55 13:22:34 -195.230861 8.7901 BFGS: 56 13:22:34 -196.479574 8.8912 BFGS: 57 13:22:34 -197.870783 8.9774 BFGS: 58 13:22:35 -199.405865 9.0575 BFGS: 59 13:22:35 -201.082527 9.1377 BFGS: 60 13:22:35 -202.899557 9.2316 BFGS: 61 13:22:35 -204.859980 9.3564 BFGS: 62 13:22:35 -206.969733 9.5332 BFGS: 63 13:22:35 -209.252846 9.7897 BFGS: 64 13:22:35 -211.755801 10.1757 BFGS: 65 13:22:35 -214.562276 10.7152 BFGS: 66 13:22:36 -217.742357 11.4811 BFGS: 67 13:22:36 -221.131742 12.4386 BFGS: 68 13:22:36 -224.770512 13.5084 BFGS: 69 13:22:36 -228.707068 14.4352 BFGS: 70 13:22:36 -232.924852 14.5173 BFGS: 71 13:22:36 -237.383231 11.9409 BFGS: 72 13:22:36 -240.771140 9.0210 BFGS: 73 13:22:37 -243.739902 9.2262 BFGS: 74 13:22:37 -246.748740 13.0965 BFGS: 75 13:22:37 -249.626030 22.1775 BFGS: 76 13:22:37 -252.033405 31.5964 BFGS: 77 13:22:37 -254.109487 38.5168 BFGS: 78 13:22:37 -256.187463 43.8500 BFGS: 79 13:22:37 -258.328380 48.4437 BFGS: 80 13:22:37 -260.582825 51.0551 BFGS: 81 13:22:37 -263.021137 50.1285 BFGS: 82 13:22:37 -265.560644 45.5671 BFGS: 83 13:22:37 -267.961879 39.4711 BFGS: 84 13:22:37 -270.185210 33.2583 BFGS: 85 13:22:37 -272.275121 27.9678 BFGS: 86 13:22:37 -274.264728 22.9746 BFGS: 87 13:22:38 -276.150264 18.9826 BFGS: 88 13:22:38 -277.936527 14.0063 BFGS: 89 13:22:38 -279.534078 11.3680 BFGS: 90 13:22:38 -280.944362 5.8255 BFGS: 91 13:22:38 -281.953553 6.0433 BFGS: 92 13:22:38 -282.498424 3.7429 BFGS: 93 13:22:38 -283.155431 3.3570 BFGS: 94 13:22:38 -283.756228 3.5463 BFGS: 95 13:22:38 -284.239928 3.5461 BFGS: 96 13:22:39 -284.632522 3.2639 BFGS: 97 13:22:39 -284.937728 3.5641 BFGS: 98 13:22:39 -285.157538 4.2602 BFGS: 99 13:22:39 -285.341679 2.8701 BFGS: 100 13:22:39 -285.554291 2.8914 BFGS: 101 13:22:39 -285.707278 2.7018 BFGS: 102 13:22:39 -285.823709 2.5345 BFGS: 103 13:22:39 -285.915283 2.3315 BFGS: 104 13:22:40 -285.993273 2.3677 BFGS: 105 13:22:40 -286.065970 2.6034 BFGS: 106 13:22:40 -286.136287 2.6275 BFGS: 107 13:22:40 -286.204732 2.4610 BFGS: 108 13:22:40 -286.268614 2.1736 BFGS: 109 13:22:40 -286.324930 1.9307 BFGS: 110 13:22:40 -286.370876 1.6110 BFGS: 111 13:22:40 -286.404713 1.2378 BFGS: 112 13:22:40 -286.426834 0.8014 BFGS: 113 13:22:40 -286.439874 0.5288 BFGS: 114 13:22:40 -286.464413 1.4849 BFGS: 115 13:22:40 -286.475744 1.6230 BFGS: 116 13:22:40 -286.483485 1.2914 BFGS: 117 13:22:41 -286.488157 0.7012 BFGS: 118 13:22:41 -286.491015 0.1789 BFGS: 119 13:22:41 -286.491798 0.1438 BFGS: 120 13:22:41 -286.492076 0.1481 BFGS: 121 13:22:41 -286.492314 0.1733 BFGS: 122 13:22:41 -286.492433 0.1784 BFGS: 123 13:22:41 -286.492538 0.1903 BFGS: 124 13:22:42 -286.492558 0.1933 BFGS: 125 13:22:42 -286.492585 0.2043 BFGS: 126 13:22:42 -286.492588 0.2075 BFGS: 127 13:22:42 -286.492591 0.2123 BFGS: 128 13:22:42 -286.492593 0.2147 BFGS: 129 13:22:43 -286.492601 0.2207 BFGS: 130 13:22:43 -286.492619 0.2283 BFGS: 131 13:22:43 -286.492669 0.2407 BFGS: 132 13:22:43 -286.492794 0.2561 BFGS: 133 13:22:43 -286.493099 0.2724 BFGS: 134 13:22:43 -286.493762 0.2723 BFGS: 135 13:22:44 -286.494878 0.2242 BFGS: 136 13:22:44 -286.495986 0.1121 BFGS: 137 13:22:44 -286.496449 0.0218 BFGS: 138 13:22:44 -286.496518 0.0037 BFGS: 139 13:22:44 -286.496521 0.0007 BFGS: 140 13:22:44 -286.496521 0.0003 BFGS: 141 13:22:45 -286.496521 0.0001 BFGS: 142 13:22:45 -286.496521 0.0000 BFGS: 143 13:22:45 -286.496521 0.0000 BFGS: 144 13:22:45 -286.496521 0.0000 BFGS: 145 13:22:45 -286.496521 0.0000 BFGS: 146 13:22:45 -286.496521 0.0000 BFGS: 147 13:22:46 -286.496521 0.0000 Minimization converged after 147 steps. Maximum force component: 5.4615206970500454e-09 eV/Angstrom Maximum stress component: 6.300805239790063e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.01787025e-01 7.01787025e-01 8.94713825e-01] [7.98212975e-01 2.98212975e-01 8.94713825e-01] [7.01787025e-01 7.98212975e-01 1.05286175e-01] [2.98212975e-01 2.01787025e-01 1.05286175e-01] [3.43975589e-01 8.43975589e-01 3.89363489e-01] [6.56024411e-01 1.56024411e-01 3.89363489e-01] [8.43975589e-01 6.56024411e-01 6.10636511e-01] [1.56024411e-01 3.43975589e-01 6.10636511e-01] [1.00000000e+00 5.00000000e-01 9.85518967e-01] [5.00000000e-01 1.75992522e-32 1.44810331e-02] [7.43892781e-02 5.74389278e-01 2.34421941e-01] [9.25610722e-01 4.25610722e-01 2.34421941e-01] [5.74389278e-01 9.25610722e-01 7.65578059e-01] [4.25610722e-01 7.43892781e-02 7.65578059e-01] [7.77355235e-02 6.07673679e-02 3.84548090e-01] [9.22264477e-01 9.39232632e-01 3.84548090e-01] [6.07673679e-02 9.22264477e-01 6.15451910e-01] [9.39232632e-01 7.77355235e-02 6.15451910e-01] [4.22264477e-01 5.60767368e-01 6.15451910e-01] [5.77735523e-01 4.39232632e-01 6.15451910e-01] [4.39232632e-01 4.22264477e-01 3.84548090e-01] [5.60767368e-01 5.77735523e-01 3.84548090e-01] [1.00000000e+00 1.23288551e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.22934882e-32]] cellpar = Cell([[6.478403264257235, 9.855242727067718e-36, -1.354122631377258e-37], [-1.599332210294135e-35, 6.4784032642572456, -1.1336951565480393e-15], [1.4913619929331346e-35, -7.7634033419773965e-16, 4.423157653067561]]) forces = [[-3.37723780e-10 -3.37723780e-10 -1.01226047e-09] [ 3.37723780e-10 3.37723780e-10 -1.01226047e-09] [-3.37723780e-10 3.37723780e-10 1.01226047e-09] [ 3.37723780e-10 -3.37723780e-10 1.01226047e-09] [-4.73701430e-10 -4.73701430e-10 2.24169531e-10] [ 4.73701430e-10 4.73701430e-10 2.24169531e-10] [-4.73701430e-10 4.73701430e-10 -2.24169531e-10] [ 4.73701430e-10 -4.73701430e-10 -2.24169531e-10] [-2.55527953e-30 -9.58588374e-25 5.46152070e-09] [-1.84146825e-44 9.58585818e-25 -5.46152070e-09] [-8.17462386e-10 -8.17462386e-10 -2.03307771e-09] [ 8.17462386e-10 8.17462386e-10 -2.03307771e-09] [-8.17462386e-10 8.17462386e-10 2.03307771e-09] [ 8.17462386e-10 -8.17462386e-10 2.03307771e-09] [-2.67857520e-09 -3.63249565e-09 -1.09246280e-09] [ 2.67857520e-09 3.63249565e-09 -1.09246280e-09] [-3.63249565e-09 2.67857520e-09 1.09246280e-09] [ 3.63249565e-09 -2.67857520e-09 1.09246280e-09] [ 2.67857520e-09 -3.63249565e-09 1.09246280e-09] [-2.67857520e-09 3.63249565e-09 1.09246280e-09] [ 3.63249565e-09 2.67857520e-09 -1.09246280e-09] [-3.63249565e-09 -2.67857520e-09 -1.09246280e-09] [ 2.55527953e-30 1.27763977e-30 -2.23581947e-46] [ 2.55527953e-30 3.88720785e-66 -5.34107202e-68]] stress = [ 6.30080524e-11 6.30080524e-11 4.81332503e-11 2.67695591e-26 -1.36792344e-46 -6.03633315e-62] energy per atom = -11.937355061970132 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0