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 10:50:52 -359.847928 7.6409 BFGS: 1 10:50:52 -361.120754 7.5591 BFGS: 2 10:50:52 -362.350625 7.4714 BFGS: 3 10:50:52 -363.544365 7.3782 BFGS: 4 10:50:52 -364.706388 7.2800 BFGS: 5 10:50:52 -365.839645 7.1770 BFGS: 6 10:50:52 -366.946138 7.0693 BFGS: 7 10:50:52 -368.027227 6.9570 BFGS: 8 10:50:53 -369.083817 6.8401 BFGS: 9 10:50:53 -370.116482 6.7186 BFGS: 10 10:50:53 -371.125546 6.5924 BFGS: 11 10:50:53 -372.111139 6.4616 BFGS: 12 10:50:53 -373.073242 6.3261 BFGS: 13 10:50:53 -374.011712 6.1857 BFGS: 14 10:50:53 -374.926308 6.0405 BFGS: 15 10:50:53 -375.816703 5.8903 BFGS: 16 10:50:53 -376.683138 5.7366 BFGS: 17 10:50:53 -377.526566 5.5899 BFGS: 18 10:50:53 -378.343901 5.4243 BFGS: 19 10:50:53 -379.135154 5.2534 BFGS: 20 10:50:53 -379.899719 5.0769 BFGS: 21 10:50:53 -380.636956 4.8948 BFGS: 22 10:50:53 -381.346184 4.7071 BFGS: 23 10:50:53 -382.027232 4.5164 BFGS: 24 10:50:53 -382.680351 4.3235 BFGS: 25 10:50:53 -383.303048 4.1177 BFGS: 26 10:50:53 -383.896507 3.9253 BFGS: 27 10:50:53 -384.458988 3.7168 BFGS: 28 10:50:53 -384.989915 3.4921 BFGS: 29 10:50:53 -385.487229 3.2608 BFGS: 30 10:50:53 -385.950080 3.0230 BFGS: 31 10:50:54 -386.377422 2.7776 BFGS: 32 10:50:54 -386.768256 2.5250 BFGS: 33 10:50:54 -387.121549 2.2650 BFGS: 34 10:50:54 -387.436270 1.9992 BFGS: 35 10:50:54 -387.713095 1.7349 BFGS: 36 10:50:54 -387.949068 1.4517 BFGS: 37 10:50:54 -388.143027 1.1605 BFGS: 38 10:50:54 -388.293742 0.8608 BFGS: 39 10:50:54 -388.399919 0.5526 BFGS: 40 10:50:54 -388.460185 0.2405 BFGS: 41 10:50:54 -388.474364 0.0263 BFGS: 42 10:50:54 -388.474461 0.0238 BFGS: 43 10:50:54 -388.474745 0.0116 BFGS: 44 10:50:54 -388.474776 0.0066 BFGS: 45 10:50:54 -388.474783 0.0033 BFGS: 46 10:50:54 -388.474787 0.0032 BFGS: 47 10:50:54 -388.474798 0.0035 BFGS: 48 10:50:54 -388.474805 0.0043 BFGS: 49 10:50:54 -388.474808 0.0030 BFGS: 50 10:50:54 -388.474809 0.0019 BFGS: 51 10:50:54 -388.474809 0.0013 BFGS: 52 10:50:54 -388.474809 0.0008 BFGS: 53 10:50:54 -388.474809 0.0005 BFGS: 54 10:50:54 -388.474809 0.0002 BFGS: 55 10:50:55 -388.474809 0.0001 BFGS: 56 10:50:55 -388.474809 0.0000 BFGS: 57 10:50:55 -388.474809 0.0000 BFGS: 58 10:50:55 -388.474809 0.0000 BFGS: 59 10:50:55 -388.474809 0.0000 BFGS: 60 10:50:55 -388.474809 0.0000 BFGS: 61 10:50:55 -388.474809 0.0000 BFGS: 62 10:50:55 -388.474809 0.0000 BFGS: 63 10:50:55 -388.474809 0.0000 BFGS: 64 10:50:55 -388.474809 0.0000 BFGS: 65 10:50:55 -388.474809 0.0000 BFGS: 66 10:50:55 -388.474809 0.0000 BFGS: 67 10:50:55 -388.474809 0.0000 BFGS: 68 10:50:56 -388.474809 0.0000 BFGS: 69 10:50:56 -388.474809 0.0000 BFGS: 70 10:50:56 -388.474809 0.0000 BFGS: 71 10:50:56 -388.474809 0.0000 BFGS: 72 10:50:56 -388.474809 0.0000 BFGS: 73 10:50:56 -388.474809 0.0000 BFGS: 74 10:50:56 -388.474809 0.0000 BFGS: 75 10:50:56 -388.474809 0.0000 BFGS: 76 10:50:57 -388.474809 0.0000 BFGS: 77 10:50:57 -388.474809 0.0000 BFGS: 78 10:50:57 -388.474809 0.0000 BFGS: 79 10:50:57 -388.474809 0.0000 BFGS: 80 10:50:57 -388.474809 0.0000 BFGS: 81 10:50:57 -388.474809 0.0000 BFGS: 82 10:50:58 -388.474809 0.0000 BFGS: 83 10:50:58 -388.474809 0.0000 BFGS: 84 10:50:58 -388.474809 0.0000 BFGS: 85 10:50:58 -388.474809 0.0000 BFGS: 86 10:50:58 -388.474809 0.0000 BFGS: 87 10:50:58 -388.474809 0.0000 BFGS: 88 10:50:58 -388.474809 0.0000 BFGS: 89 10:50:58 -388.474809 0.0000 BFGS: 90 10:50:59 -388.474809 0.0000 BFGS: 91 10:50:59 -388.474809 0.0000 BFGS: 92 10:50:59 -388.474809 0.0000 BFGS: 93 10:50:59 -388.474809 0.0000 BFGS: 94 10:50:59 -388.474809 0.0000 BFGS: 95 10:50:59 -388.474809 0.0000 BFGS: 96 10:50:59 -388.474809 0.0000 BFGS: 97 10:50:59 -388.474809 0.0000 BFGS: 98 10:50:59 -388.474809 0.0000 BFGS: 99 10:51:00 -388.474809 0.0000 BFGS: 100 10:51:00 -388.474809 0.0000 BFGS: 101 10:51:00 -388.474809 0.0000 BFGS: 102 10:51:00 -388.474809 0.0000 BFGS: 103 10:51:00 -388.474809 0.0000 BFGS: 104 10:51:00 -388.474809 0.0000 BFGS: 105 10:51:00 -388.474809 0.0000 BFGS: 106 10:51:00 -388.474809 0.0000 BFGS: 107 10:51:00 -388.474809 0.0000 BFGS: 108 10:51:00 -388.474809 0.0000 BFGS: 109 10:51:00 -388.474809 0.0000 BFGS: 110 10:51:00 -388.474809 0.0000 BFGS: 111 10:51:00 -388.474809 0.0000 BFGS: 112 10:51:00 -388.474809 0.0000 BFGS: 113 10:51:00 -388.474809 0.0000 BFGS: 114 10:51:00 -388.474809 0.0000 BFGS: 115 10:51:00 -388.474809 0.0000 BFGS: 116 10:51:00 -388.474809 0.0000 BFGS: 117 10:51:01 -388.474809 0.0000 BFGS: 118 10:51:01 -388.474809 0.0000 BFGS: 119 10:51:01 -388.474809 0.0000 BFGS: 120 10:51:01 -388.474809 0.0000 BFGS: 121 10:51:01 -388.474809 0.0000 BFGS: 122 10:51:01 -388.474809 0.0000 BFGS: 123 10:51:01 -388.474809 0.0000 BFGS: 124 10:51:01 -388.474809 0.0000 BFGS: 125 10:51:01 -388.474809 0.0000 BFGS: 126 10:51:01 -388.474809 0.0000 BFGS: 127 10:51:01 -388.474809 0.0000 BFGS: 128 10:51:01 -388.474809 0.0000 BFGS: 129 10:51:01 -388.474809 0.0000 BFGS: 130 10:51:01 -388.474809 0.0000 BFGS: 131 10:51:01 -388.474809 0.0000 BFGS: 132 10:51:01 -388.474809 0.0000 Minimization converged after 132 steps. Maximum force component: 1.0192815678907996e-08 eV/Angstrom Maximum stress component: 8.320070601422936e-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] [1.27737171e-47 1.12358804e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 1.59671463e-48] [5.00000000e-01 1.12358804e-33 5.00000000e-01] [1.52042294e-47 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.34830564e-33] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 8.98870428e-34] [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] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [1.07869809e-33 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.02245846e-33 7.50000000e-01] [7.50000000e-01 8.08983386e-33 7.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [2.00271204e-33 2.50000000e-01 2.50000000e-01] [7.50000000e-01 2.24717607e-33 2.50000000e-01] [2.50000000e-01 0.00000000e+00 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([[6.856356185132701, -1.0366593541904045e-36, -5.937790890491811e-32], [2.641131025102601e-37, 6.85635618513274, -1.416751403547057e-17], [1.214606625192205e-31, -1.4161318303310897e-17, 6.8563561851046595]]) 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] [-2.03245419e-09 -2.03245419e-09 4.19972687e-27] [ 2.03245419e-09 2.03245419e-09 -4.19972687e-27] [ 2.03245419e-09 -2.03245419e-09 4.19972687e-27] [-2.03245419e-09 2.03245419e-09 -4.19972687e-27] [-2.03245419e-09 -2.03245419e-09 4.19972687e-27] [ 2.03245419e-09 2.03245419e-09 -4.19972687e-27] [ 2.03245419e-09 -2.03245419e-09 4.19972687e-27] [-2.03245419e-09 2.03245419e-09 -4.19972687e-27] [ 3.63733835e-41 1.01928157e-08 2.05322592e-09] [ 3.63725982e-41 -1.01928157e-08 2.05322592e-09] [-1.01928157e-08 -4.24079278e-27 2.05322592e-09] [ 1.01928157e-08 -4.24079278e-27 2.05322592e-09] [-3.63725982e-41 1.01928157e-08 -2.05322592e-09] [-3.63733835e-41 -1.01928157e-08 -2.05322592e-09] [ 1.01928157e-08 4.24079278e-27 -2.05322592e-09] [-1.01928157e-08 4.24079278e-27 -2.05322592e-09] [ 3.63733835e-41 1.01928157e-08 2.05322592e-09] [ 3.63725982e-41 -1.01928157e-08 2.05322592e-09] [-1.01928157e-08 -4.24079278e-27 2.05322592e-09] [ 1.01928157e-08 -4.24079278e-27 2.05322592e-09] [-3.63725982e-41 1.01928157e-08 -2.05322592e-09] [-3.63733835e-41 -1.01928157e-08 -2.05322592e-09] [ 1.01928157e-08 4.24079278e-27 -2.05322592e-09] [-1.01928157e-08 4.24079278e-27 -2.05322592e-09] [ 2.36631121e-30 -1.31837339e-29 5.40871135e-30] [ 1.08174227e-29 1.11713104e-47 -5.40871135e-30] [ 3.35354704e-61 5.57773358e-30 1.89304897e-29] [ 3.88751128e-30 -1.08174227e-29 2.23523959e-47] [-1.08174227e-29 -2.70435567e-30 -4.73262243e-30] [-1.35217784e-30 1.08174227e-29 1.27453325e-29] [-9.12720040e-30 3.21142236e-30 -5.73090997e-30] [ 1.08174227e-29 -2.51354483e-47 1.21696005e-29]] stress = [ 2.36376142e-11 2.36376142e-11 -8.32007060e-11 -1.54387905e-26 2.09760497e-33 3.58861558e-49] energy per atom = -9.711870223174225 =============================================== 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.