element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tI40_139_abc_hn_f Parameter names: ['a', 'c/a', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2241', '0.99727302', '0.23876833', '0.74978899', '0.73864739'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.23876833 0.23876833 0. ] [0. 0.74978899 0.73864739] [0.25 0.25 0.25 ]] spacegroup = 139 cell = [[7.2241, 0, 0], [0, 7.2241, 0], [0, 0, 7.2044]] ========================================= Step Time Energy fmax BFGS: 0 16:32:37 -359.847928 7.640893 BFGS: 1 16:32:37 -361.120754 7.559128 BFGS: 2 16:32:37 -362.350625 7.471360 BFGS: 3 16:32:37 -363.544365 7.378196 BFGS: 4 16:32:37 -364.706388 7.280001 BFGS: 5 16:32:37 -365.839645 7.176993 BFGS: 6 16:32:37 -366.946138 7.069298 BFGS: 7 16:32:37 -368.027227 6.956984 BFGS: 8 16:32:37 -369.083817 6.840075 BFGS: 9 16:32:37 -370.116482 6.718566 BFGS: 10 16:32:37 -371.125546 6.592428 BFGS: 11 16:32:37 -372.111139 6.461617 BFGS: 12 16:32:37 -373.073242 6.326072 BFGS: 13 16:32:37 -374.011712 6.185723 BFGS: 14 16:32:37 -374.926308 6.040493 BFGS: 15 16:32:37 -375.816703 5.890292 BFGS: 16 16:32:37 -376.683138 5.736560 BFGS: 17 16:32:37 -377.526566 5.589889 BFGS: 18 16:32:38 -378.343901 5.424312 BFGS: 19 16:32:38 -379.135154 5.253357 BFGS: 20 16:32:38 -379.899719 5.076910 BFGS: 21 16:32:38 -380.636956 4.894850 BFGS: 22 16:32:38 -381.346184 4.707051 BFGS: 23 16:32:38 -382.027232 4.516367 BFGS: 24 16:32:38 -382.680351 4.323451 BFGS: 25 16:32:38 -383.303048 4.117659 BFGS: 26 16:32:38 -383.896507 3.925267 BFGS: 27 16:32:38 -384.458988 3.716846 BFGS: 28 16:32:38 -384.989915 3.492111 BFGS: 29 16:32:38 -385.487229 3.260751 BFGS: 30 16:32:38 -385.950080 3.022957 BFGS: 31 16:32:38 -386.377422 2.777573 BFGS: 32 16:32:38 -386.768256 2.524974 BFGS: 33 16:32:39 -387.121549 2.264985 BFGS: 34 16:32:39 -387.436270 1.999244 BFGS: 35 16:32:39 -387.713095 1.734897 BFGS: 36 16:32:39 -387.949068 1.451747 BFGS: 37 16:32:39 -388.143027 1.160456 BFGS: 38 16:32:39 -388.293742 0.860818 BFGS: 39 16:32:39 -388.399919 0.552616 BFGS: 40 16:32:39 -388.460185 0.240457 BFGS: 41 16:32:39 -388.474364 0.026292 BFGS: 42 16:32:39 -388.474461 0.023831 BFGS: 43 16:32:39 -388.474745 0.011608 BFGS: 44 16:32:39 -388.474776 0.006596 BFGS: 45 16:32:39 -388.474783 0.003324 BFGS: 46 16:32:40 -388.474787 0.003205 BFGS: 47 16:32:40 -388.474798 0.003498 BFGS: 48 16:32:40 -388.474805 0.004299 BFGS: 49 16:32:40 -388.474808 0.003042 BFGS: 50 16:32:40 -388.474809 0.001860 BFGS: 51 16:32:40 -388.474809 0.001334 BFGS: 52 16:32:40 -388.474809 0.000790 BFGS: 53 16:32:40 -388.474809 0.000476 BFGS: 54 16:32:40 -388.474809 0.000183 BFGS: 55 16:32:40 -388.474809 0.000060 BFGS: 56 16:32:41 -388.474809 0.000006 BFGS: 57 16:32:41 -388.474809 0.000000 BFGS: 58 16:32:41 -388.474809 0.000000 BFGS: 59 16:32:41 -388.474809 0.000000 BFGS: 60 16:32:41 -388.474809 0.000000 BFGS: 61 16:32:41 -388.474809 0.000000 BFGS: 62 16:32:41 -388.474809 0.000000 BFGS: 63 16:32:41 -388.474809 0.000000 BFGS: 64 16:32:41 -388.474809 0.000000 BFGS: 65 16:32:41 -388.474809 0.000000 BFGS: 66 16:32:42 -388.474809 0.000000 BFGS: 67 16:32:42 -388.474809 0.000000 BFGS: 68 16:32:42 -388.474809 0.000000 BFGS: 69 16:32:42 -388.474809 0.000000 BFGS: 70 16:32:42 -388.474809 0.000000 BFGS: 71 16:32:42 -388.474809 0.000000 BFGS: 72 16:32:42 -388.474809 0.000000 BFGS: 73 16:32:42 -388.474809 0.000000 BFGS: 74 16:32:42 -388.474809 0.000000 BFGS: 75 16:32:42 -388.474809 0.000000 BFGS: 76 16:32:42 -388.474809 0.000000 BFGS: 77 16:32:42 -388.474809 0.000000 BFGS: 78 16:32:42 -388.474809 0.000000 BFGS: 79 16:32:43 -388.474809 0.000000 BFGS: 80 16:32:43 -388.474809 0.000000 BFGS: 81 16:32:43 -388.474809 0.000000 BFGS: 82 16:32:43 -388.474809 0.000000 BFGS: 83 16:32:43 -388.474809 0.000000 BFGS: 84 16:32:43 -388.474809 0.000000 BFGS: 85 16:32:43 -388.474809 0.000000 BFGS: 86 16:32:43 -388.474809 0.000000 BFGS: 87 16:32:43 -388.474809 0.000000 BFGS: 88 16:32:43 -388.474809 0.000000 BFGS: 89 16:32:43 -388.474809 0.000000 BFGS: 90 16:32:43 -388.474809 0.000000 BFGS: 91 16:32:43 -388.474809 0.000000 BFGS: 92 16:32:43 -388.474809 0.000000 BFGS: 93 16:32:43 -388.474809 0.000000 BFGS: 94 16:32:43 -388.474809 0.000000 BFGS: 95 16:32:43 -388.474809 0.000000 BFGS: 96 16:32:43 -388.474809 0.000000 BFGS: 97 16:32:43 -388.474809 0.000000 BFGS: 98 16:32:43 -388.474809 0.000000 BFGS: 99 16:32:43 -388.474809 0.000000 BFGS: 100 16:32:43 -388.474809 0.000000 BFGS: 101 16:32:44 -388.474809 0.000000 BFGS: 102 16:32:44 -388.474809 0.000000 BFGS: 103 16:32:44 -388.474809 0.000000 BFGS: 104 16:32:44 -388.474809 0.000000 BFGS: 105 16:32:44 -388.474809 0.000000 BFGS: 106 16:32:44 -388.474809 0.000000 BFGS: 107 16:32:44 -388.474809 0.000000 BFGS: 108 16:32:44 -388.474809 0.000000 BFGS: 109 16:32:44 -388.474809 0.000000 BFGS: 110 16:32:44 -388.474809 0.000000 BFGS: 111 16:32:44 -388.474809 0.000000 BFGS: 112 16:32:44 -388.474809 0.000000 BFGS: 113 16:32:44 -388.474809 0.000000 BFGS: 114 16:32:44 -388.474809 0.000000 BFGS: 115 16:32:45 -388.474809 0.000000 BFGS: 116 16:32:45 -388.474809 0.000000 BFGS: 117 16:32:45 -388.474809 0.000000 BFGS: 118 16:32:45 -388.474809 0.000000 BFGS: 119 16:32:45 -388.474809 0.000000 BFGS: 120 16:32:45 -388.474809 0.000000 BFGS: 121 16:32:45 -388.474809 0.000000 BFGS: 122 16:32:45 -388.474809 0.000000 BFGS: 123 16:32:45 -388.474809 0.000000 BFGS: 124 16:32:45 -388.474809 0.000000 BFGS: 125 16:32:45 -388.474809 0.000000 BFGS: 126 16:32:45 -388.474809 0.000000 BFGS: 127 16:32:45 -388.474809 0.000000 BFGS: 128 16:32:45 -388.474809 0.000000 BFGS: 129 16:32:45 -388.474809 0.000000 BFGS: 130 16:32:45 -388.474809 0.000000 BFGS: 131 16:32:45 -388.474809 0.000000 BFGS: 132 16:32:45 -388.474809 0.000000 Minimization converged after 132 steps. Maximum force component: 1.0192817765199708e-08 eV/Angstrom Maximum stress component: 8.317602652977976e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.55474341e-47 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.79774086e-33] [0.00000000e+00 5.00000000e-01 8.98870428e-34] [5.00000000e-01 2.43639318e-52 1.59671463e-48] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.55887850e-47 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.61794018e-34] [7.50000000e-01 7.50000000e-01 5.84265779e-33] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.16850496e-33] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [3.75252938e-34 7.50000000e-01 7.50000000e-01] [3.71115194e-34 2.50000000e-01 7.50000000e-01] [2.50000000e-01 1.12358804e-33 7.50000000e-01] [7.50000000e-01 1.12358804e-33 7.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.86511625e-34 2.50000000e-01] [2.50000000e-01 7.86511625e-34 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.856356185132735, 3.3489425370204864e-36, -9.978760185840943e-32], [6.093450969652531e-36, 6.856356185132708, -1.716088017591878e-17], [6.684113321518333e-31, -1.706633858872199e-17, 6.856356185104666]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.03245330e-09 -2.03245330e-09 5.08705886e-27] [ 2.03245330e-09 2.03245330e-09 -5.08705886e-27] [ 2.03245330e-09 -2.03245330e-09 5.08705886e-27] [-2.03245330e-09 2.03245330e-09 -5.08705886e-27] [-2.03245330e-09 -2.03245330e-09 5.08705886e-27] [ 2.03245330e-09 2.03245330e-09 -5.08705886e-27] [ 2.03245330e-09 -2.03245330e-09 5.08705886e-27] [-2.03245330e-09 2.03245330e-09 -5.08705886e-27] [-1.35217784e-30 1.01928178e-08 2.05322708e-09] [ 2.00155608e-40 -1.01928178e-08 2.05322708e-09] [-1.01928178e-08 -5.11074215e-27 2.05322708e-09] [ 1.01928178e-08 -5.10533344e-27 2.05322708e-09] [-2.00155608e-40 1.01928178e-08 -2.05322708e-09] [ 6.76088918e-30 -1.01928178e-08 -2.05322708e-09] [ 1.01928178e-08 5.11074215e-27 -2.05322708e-09] [-1.01928178e-08 5.10533344e-27 -2.05322708e-09] [-2.70435567e-30 1.01928178e-08 2.05322708e-09] [ 2.00155608e-40 -1.01928178e-08 2.05322708e-09] [-1.01928178e-08 -5.11074215e-27 2.05322708e-09] [ 1.01928178e-08 -5.10533344e-27 2.05322708e-09] [-2.00155608e-40 1.01928178e-08 -2.05322708e-09] [ 2.70435567e-30 -1.01928178e-08 -2.05322708e-09] [ 1.01928178e-08 5.11074215e-27 -2.05322708e-09] [-1.01928178e-08 5.10533344e-27 -2.05322708e-09] [-4.27626241e-29 4.81251184e-29 8.11306702e-30] [ 1.89304897e-29 -1.08174227e-29 2.16348454e-29] [ 7.90937182e-61 1.33105006e-29 8.11306702e-30] [ 5.59463580e-29 -6.73148365e-48 2.70435567e-30] [-4.05653351e-29 1.21907283e-29 1.17470450e-29] [ 1.70712452e-29 2.16348454e-29 4.89636271e-30] [-1.06484005e-29 -5.87616345e-30 1.59937285e-29] [ 3.51566238e-29 -2.16348454e-29 -2.21524760e-29]] stress = [ 2.36397060e-11 2.36397060e-11 -8.31760265e-11 -9.29256844e-27 1.57320372e-33 1.06846992e-49] energy per atom = -9.711870223174227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_tI40_139_abc_hn_f, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.