element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: A2B3C2_oI14_71_e_af_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.547', '0.24485362', '0.22036448', '0.43149503', '0.6861057', '0.85565745'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Ca', 'Si'] representative atom coordinates = [[0.43149503 0. 0. ] [0. 0. 0. ] [0.1861057 0.5 0. ] [0.35565745 0.5 0. ]] spacegroup = 71 cell = [[18.547, 0, 0], [0, 4.0871, 0], [0, 0, 4.5413]] ========================================= Step Time Energy fmax BFGS: 0 11:09:53 -63.528789 6.8691 BFGS: 1 11:09:53 -64.588552 6.7458 BFGS: 2 11:09:53 -65.587920 6.5888 BFGS: 3 11:09:53 -66.539008 6.4062 BFGS: 4 11:09:53 -67.448402 6.2042 BFGS: 5 11:09:54 -68.319620 5.9897 BFGS: 6 11:09:54 -69.153356 5.7589 BFGS: 7 11:09:54 -69.948542 5.5136 BFGS: 8 11:09:54 -70.705772 5.2609 BFGS: 9 11:09:54 -71.426947 4.9999 BFGS: 10 11:09:55 -72.116266 4.7242 BFGS: 11 11:09:55 -72.751598 4.7014 BFGS: 12 11:09:55 -73.342915 4.6790 BFGS: 13 11:09:55 -73.898837 4.6482 BFGS: 14 11:09:55 -74.426274 4.6172 BFGS: 15 11:09:55 -74.930837 4.5715 BFGS: 16 11:09:55 -75.416539 4.5227 BFGS: 17 11:09:55 -75.886583 4.4620 BFGS: 18 11:09:55 -76.343927 4.4005 BFGS: 19 11:09:55 -76.790290 4.3255 BFGS: 20 11:09:55 -77.226789 4.2436 BFGS: 21 11:09:55 -77.654361 4.1589 BFGS: 22 11:09:56 -78.073321 4.0629 BFGS: 23 11:09:56 -78.483696 3.9596 BFGS: 24 11:09:56 -78.884786 3.8491 BFGS: 25 11:09:56 -79.276157 3.7338 BFGS: 26 11:09:56 -79.656254 3.6148 BFGS: 27 11:09:56 -80.023282 3.4860 BFGS: 28 11:09:56 -80.375039 3.3446 BFGS: 29 11:09:57 -80.709292 3.1951 BFGS: 30 11:09:57 -81.023665 3.0373 BFGS: 31 11:09:57 -81.315153 2.8720 BFGS: 32 11:09:57 -81.581197 2.6950 BFGS: 33 11:09:58 -81.820096 2.5097 BFGS: 34 11:09:58 -82.030963 2.3220 BFGS: 35 11:09:58 -82.214215 2.1270 BFGS: 36 11:09:59 -82.370873 1.9245 BFGS: 37 11:09:59 -82.504004 1.7419 BFGS: 38 11:09:59 -82.616976 1.5441 BFGS: 39 11:09:59 -82.712953 1.5085 BFGS: 40 11:10:00 -82.795910 1.5959 BFGS: 41 11:10:00 -82.869926 1.6477 BFGS: 42 11:10:00 -82.938207 1.6696 BFGS: 43 11:10:01 -83.003489 1.6610 BFGS: 44 11:10:01 -83.067704 1.6273 BFGS: 45 11:10:01 -83.132128 1.5874 BFGS: 46 11:10:02 -83.198011 1.5135 BFGS: 47 11:10:02 -83.264997 1.4297 BFGS: 48 11:10:02 -83.333224 1.3389 BFGS: 49 11:10:02 -83.402650 1.4222 BFGS: 50 11:10:02 -83.473128 1.5025 BFGS: 51 11:10:02 -83.544508 1.5789 BFGS: 52 11:10:02 -83.616827 1.6510 BFGS: 53 11:10:02 -83.689496 1.7233 BFGS: 54 11:10:02 -83.762795 1.7949 BFGS: 55 11:10:03 -83.836767 1.8635 BFGS: 56 11:10:03 -83.911063 1.9329 BFGS: 57 11:10:03 -83.985873 2.0003 BFGS: 58 11:10:03 -84.060928 2.0692 BFGS: 59 11:10:03 -84.136593 2.1401 BFGS: 60 11:10:04 -84.212475 2.2023 BFGS: 61 11:10:04 -84.288188 2.2697 BFGS: 62 11:10:04 -84.365632 2.3324 BFGS: 63 11:10:04 -84.445739 2.3920 BFGS: 64 11:10:05 -84.527272 2.4513 BFGS: 65 11:10:05 -84.610544 2.5085 BFGS: 66 11:10:06 -84.695972 2.5613 BFGS: 67 11:10:06 -84.784338 2.6142 BFGS: 68 11:10:06 -84.875296 2.6646 BFGS: 69 11:10:07 -84.969105 2.7132 BFGS: 70 11:10:07 -85.065884 2.7598 BFGS: 71 11:10:07 -85.165867 2.8039 BFGS: 72 11:10:07 -85.269311 2.8447 BFGS: 73 11:10:07 -85.376394 2.8847 BFGS: 74 11:10:08 -85.487119 2.9224 BFGS: 75 11:10:08 -85.601575 2.9584 BFGS: 76 11:10:08 -85.719813 2.9932 BFGS: 77 11:10:09 -85.841932 3.0251 BFGS: 78 11:10:09 -85.967865 3.0552 BFGS: 79 11:10:09 -86.097511 3.0833 BFGS: 80 11:10:10 -86.230775 3.1097 BFGS: 81 11:10:10 -86.367562 3.1344 BFGS: 82 11:10:10 -86.507764 3.1573 BFGS: 83 11:10:11 -86.651071 3.1781 BFGS: 84 11:10:11 -86.797201 3.1973 BFGS: 85 11:10:11 -86.945847 3.2146 BFGS: 86 11:10:12 -87.096618 3.2297 BFGS: 87 11:10:12 -87.249069 3.2426 BFGS: 88 11:10:12 -87.402861 3.2527 BFGS: 89 11:10:13 -87.557494 3.2613 BFGS: 90 11:10:13 -87.712143 3.2669 BFGS: 91 11:10:13 -87.866722 3.2684 BFGS: 92 11:10:13 -88.020885 3.2651 BFGS: 93 11:10:14 -88.174580 3.2628 BFGS: 94 11:10:14 -88.327912 3.2446 BFGS: 95 11:10:14 -88.479651 3.2177 BFGS: 96 11:10:14 -88.629527 3.1816 BFGS: 97 11:10:14 -88.777006 3.1305 BFGS: 98 11:10:14 -88.921381 3.0646 BFGS: 99 11:10:14 -89.062082 2.9803 BFGS: 100 11:10:14 -89.198187 2.8757 BFGS: 101 11:10:14 -89.329175 2.7456 BFGS: 102 11:10:14 -89.454248 2.5827 BFGS: 103 11:10:15 -89.573004 2.3757 BFGS: 104 11:10:15 -89.685271 2.1117 BFGS: 105 11:10:15 -89.775746 1.8134 BFGS: 106 11:10:15 -89.850832 1.4988 BFGS: 107 11:10:15 -89.917674 1.5601 BFGS: 108 11:10:15 -89.981215 1.6313 BFGS: 109 11:10:15 -90.043447 1.6885 BFGS: 110 11:10:15 -90.104831 1.7117 BFGS: 111 11:10:15 -90.166580 1.6502 BFGS: 112 11:10:16 -90.214361 1.5117 BFGS: 113 11:10:16 -90.262181 1.3442 BFGS: 114 11:10:16 -90.308003 1.1699 BFGS: 115 11:10:16 -90.351572 0.9897 BFGS: 116 11:10:16 -90.392455 0.8367 BFGS: 117 11:10:16 -90.430812 0.8242 BFGS: 118 11:10:16 -90.467210 1.0062 BFGS: 119 11:10:16 -90.502433 1.1599 BFGS: 120 11:10:16 -90.537247 1.2806 BFGS: 121 11:10:16 -90.572291 1.3652 BFGS: 122 11:10:17 -90.608390 1.4067 BFGS: 123 11:10:17 -90.644742 1.4221 BFGS: 124 11:10:17 -90.682237 1.3916 BFGS: 125 11:10:17 -90.719928 1.3213 BFGS: 126 11:10:17 -90.758844 1.1985 BFGS: 127 11:10:17 -90.798256 1.0103 BFGS: 128 11:10:17 -90.836895 0.7371 BFGS: 129 11:10:17 -90.866243 0.4685 BFGS: 130 11:10:17 -90.877193 0.2721 BFGS: 131 11:10:18 -90.880431 0.1181 BFGS: 132 11:10:18 -90.881287 0.0299 BFGS: 133 11:10:18 -90.881398 0.0094 BFGS: 134 11:10:18 -90.881415 0.0033 BFGS: 135 11:10:19 -90.881418 0.0008 BFGS: 136 11:10:19 -90.881418 0.0002 BFGS: 137 11:10:19 -90.881418 0.0000 BFGS: 138 11:10:20 -90.881418 0.0000 BFGS: 139 11:10:20 -90.881418 0.0000 BFGS: 140 11:10:21 -90.881418 0.0000 BFGS: 141 11:10:21 -90.881418 0.0000 Minimization converged after 141 steps. Maximum force component: 5.317165865777877e-09 eV/Angstrom Maximum stress component: 5.910180519519719e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[4.32684976e-01 0.00000000e+00 2.71921281e-31] [5.67315024e-01 8.14847216e-33 1.00000000e+00] [9.32684976e-01 5.00000000e-01 5.00000000e-01] [6.73150244e-02 5.00000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 2.83799447e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.00568076e-01 5.00000000e-01 1.61395500e-17] [7.99431924e-01 5.00000000e-01 1.00000000e+00] [7.00568076e-01 1.92131607e-32 5.00000000e-01] [2.99431924e-01 9.04148737e-33 5.00000000e-01] [3.70805682e-01 5.00000000e-01 4.98792843e-18] [6.29194318e-01 5.00000000e-01 0.00000000e+00] [8.70805682e-01 2.07200752e-32 5.00000000e-01] [1.29194318e-01 6.02765825e-33 5.00000000e-01]] cellpar = Cell([[18.21863424198343, -8.221739327604596e-33, 9.459760525081885e-15], [3.908980641865355e-48, 4.0897977736948485, 1.3353848946699534e-17], [1.1606015818614728e-30, 1.540527571720008e-17, 2.9010635113652112]]) forces = [[-5.31716587e-09 2.39954055e-42 -2.76086095e-24] [ 5.31716587e-09 -2.39954055e-42 2.76086095e-24] [-5.31716587e-09 2.39954055e-42 -2.76086095e-24] [ 5.31716587e-09 -2.39954055e-42 2.76086095e-24] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.61698474e-09 1.18099853e-42 -1.35883107e-24] [ 2.61698474e-09 -1.18099928e-42 1.35883093e-24] [-2.61698474e-09 1.18099777e-42 -1.35883122e-24] [ 2.61698474e-09 -1.18099891e-42 1.35883100e-24] [ 5.31632925e-09 -2.39916301e-42 2.76042655e-24] [-5.31632925e-09 2.39916301e-42 -2.76042655e-24] [ 5.31632925e-09 -2.39916301e-42 2.76042655e-24] [-5.31632925e-09 2.39916301e-42 -2.76042655e-24]] stress = [ 5.91018052e-10 3.33085795e-10 3.34563982e-10 -1.29858805e-34 -2.33049299e-40 -5.48844950e-58] energy per atom = -6.491529848273096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0