element(s): ['C', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4189', '1.0212949', '1.1326801', '0.18508616', '0.18705273'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.18508616 0.18705273 0. ]] spacegroup = 58 cell = [[4.4189, 0, 0], [0, 4.513, 0], [0, 0, 5.0052]] ========================================= Step Time Energy fmax BFGS: 0 13:40:11 76.164519 382.1241 BFGS: 1 13:40:11 17.796448 182.4756 BFGS: 2 13:40:11 -0.687305 116.1659 BFGS: 3 13:40:11 -11.490019 74.4737 BFGS: 4 13:40:11 -18.038671 46.4690 BFGS: 5 13:40:11 -21.876734 27.4357 BFGS: 6 13:40:11 -24.021782 14.0460 BFGS: 7 13:40:11 -25.026062 4.3937 BFGS: 8 13:40:11 -25.218870 1.1399 BFGS: 9 13:40:11 -25.284818 1.3204 BFGS: 10 13:40:11 -25.372343 1.8869 BFGS: 11 13:40:11 -25.465687 2.2985 BFGS: 12 13:40:11 -25.564714 2.7716 BFGS: 13 13:40:11 -25.676678 3.1407 BFGS: 14 13:40:11 -25.805012 3.3886 BFGS: 15 13:40:11 -25.951676 3.5336 BFGS: 16 13:40:11 -26.117606 3.5929 BFGS: 17 13:40:11 -26.302745 3.6287 BFGS: 18 13:40:11 -26.506597 3.6978 BFGS: 19 13:40:11 -26.728950 3.7641 BFGS: 20 13:40:11 -26.970881 3.7892 BFGS: 21 13:40:11 -27.229863 3.8008 BFGS: 22 13:40:11 -27.505600 3.8023 BFGS: 23 13:40:11 -27.797947 3.7968 BFGS: 24 13:40:11 -28.106908 3.7870 BFGS: 25 13:40:11 -28.432635 3.7754 BFGS: 26 13:40:11 -28.775428 3.7643 BFGS: 27 13:40:11 -29.135736 3.7558 BFGS: 28 13:40:11 -29.514780 3.8258 BFGS: 29 13:40:11 -29.913692 4.0840 BFGS: 30 13:40:11 -30.332449 4.3600 BFGS: 31 13:40:11 -30.776363 4.7188 BFGS: 32 13:40:11 -31.242626 5.0370 BFGS: 33 13:40:11 -31.735175 5.4126 BFGS: 34 13:40:11 -32.252346 5.7936 BFGS: 35 13:40:11 -32.798880 6.2194 BFGS: 36 13:40:11 -33.375297 6.6473 BFGS: 37 13:40:11 -33.986712 7.0975 BFGS: 38 13:40:11 -34.631961 7.5792 BFGS: 39 13:40:11 -35.314658 8.1107 BFGS: 40 13:40:11 -36.037372 8.6804 BFGS: 41 13:40:11 -36.801845 9.2735 BFGS: 42 13:40:11 -37.612150 9.9171 BFGS: 43 13:40:11 -38.475531 10.6015 BFGS: 44 13:40:11 -39.392919 11.3427 BFGS: 45 13:40:11 -40.373297 12.1341 BFGS: 46 13:40:11 -41.413673 13.0467 BFGS: 47 13:40:11 -42.517270 13.9653 BFGS: 48 13:40:12 -43.699335 14.9757 BFGS: 49 13:40:12 -44.959063 16.0916 BFGS: 50 13:40:12 -46.297860 17.2225 BFGS: 51 13:40:12 -47.726385 18.4631 BFGS: 52 13:40:12 -49.251696 19.7629 BFGS: 53 13:40:12 -50.876137 21.1508 BFGS: 54 13:40:12 -52.606757 22.6304 BFGS: 55 13:40:12 -54.452146 24.2655 BFGS: 56 13:40:12 -56.422246 26.0601 BFGS: 57 13:40:12 -58.517898 27.8616 BFGS: 58 13:40:12 -60.751616 29.7391 BFGS: 59 13:40:12 -63.128941 31.6984 BFGS: 60 13:40:12 -65.651780 33.7557 BFGS: 61 13:40:12 -68.325115 35.9005 BFGS: 62 13:40:12 -71.150412 38.0231 BFGS: 63 13:40:12 -74.130856 40.1620 BFGS: 64 13:40:12 -77.262178 42.2193 BFGS: 65 13:40:12 -80.533413 44.1503 BFGS: 66 13:40:12 -83.937812 45.9377 BFGS: 67 13:40:12 -87.438768 47.3208 BFGS: 68 13:40:12 -91.032209 48.2158 BFGS: 69 13:40:12 -94.653111 48.3503 BFGS: 70 13:40:12 -98.365972 47.4978 BFGS: 71 13:40:12 -102.183431 45.2175 BFGS: 72 13:40:12 -106.087109 40.8864 BFGS: 73 13:40:12 -109.676160 33.8184 BFGS: 74 13:40:12 -112.187313 26.6443 BFGS: 75 13:40:12 -114.102625 20.3024 BFGS: 76 13:40:12 -115.791176 14.9654 BFGS: 77 13:40:13 -117.464201 11.6561 BFGS: 78 13:40:13 -118.491076 8.6217 BFGS: 79 13:40:13 -120.631487 10.3225 BFGS: 80 13:40:13 -123.309103 12.1155 BFGS: 81 13:40:13 -126.517693 13.9585 BFGS: 82 13:40:13 -130.177287 15.0125 BFGS: 83 13:40:13 -133.907257 13.6720 BFGS: 84 13:40:13 -136.355879 7.5947 BFGS: 85 13:40:13 -136.946227 6.7308 BFGS: 86 13:40:13 -137.383018 10.3677 BFGS: 87 13:40:13 -137.908524 14.6257 BFGS: 88 13:40:13 -138.378935 19.7733 BFGS: 89 13:40:13 -138.830038 24.5737 BFGS: 90 13:40:13 -139.349425 28.5174 BFGS: 91 13:40:13 -139.754289 32.6519 BFGS: 92 13:40:13 -141.254652 26.3985 BFGS: 93 13:40:13 -143.225501 31.0779 BFGS: 94 13:40:13 -144.480049 36.8192 BFGS: 95 13:40:13 -146.166246 20.0406 BFGS: 96 13:40:14 -147.929554 16.7192 BFGS: 97 13:40:14 -150.912394 16.7767 BFGS: 98 13:40:14 -153.709902 21.2027 BFGS: 99 13:40:14 -156.410077 24.1979 BFGS: 100 13:40:14 -159.013142 26.0252 BFGS: 101 13:40:14 -161.485722 26.6771 BFGS: 102 13:40:14 -163.764307 25.9054 BFGS: 103 13:40:14 -165.756923 27.1887 BFGS: 104 13:40:14 -167.370175 30.1066 BFGS: 105 13:40:14 -168.524641 31.2959 BFGS: 106 13:40:14 -169.289588 27.9502 BFGS: 107 13:40:14 -169.794602 21.0302 BFGS: 108 13:40:14 -170.617332 9.9588 BFGS: 109 13:40:14 -170.966634 7.4652 BFGS: 110 13:40:14 -171.154355 8.6717 BFGS: 111 13:40:14 -171.393381 6.8268 BFGS: 112 13:40:14 -171.727474 6.5195 BFGS: 113 13:40:15 -171.894970 5.3508 BFGS: 114 13:40:15 -171.972063 6.2265 BFGS: 115 13:40:15 -172.018193 7.3934 BFGS: 116 13:40:15 -172.045205 8.8661 BFGS: 117 13:40:15 -172.057601 9.6551 BFGS: 118 13:40:15 -172.108005 13.2126 BFGS: 119 13:40:15 -172.161793 15.6576 BFGS: 120 13:40:15 -172.344711 21.6045 BFGS: 121 13:40:15 -172.591054 26.7311 BFGS: 122 13:40:15 -172.926493 30.7844 BFGS: 123 13:40:15 -173.420708 33.0110 BFGS: 124 13:40:15 -174.245340 30.3459 BFGS: 125 13:40:15 -175.727929 14.6912 BFGS: 126 13:40:15 -176.438865 2.9418 BFGS: 127 13:40:15 -176.481405 0.4565 BFGS: 128 13:40:16 -176.482023 0.3123 BFGS: 129 13:40:16 -176.482336 0.0179 BFGS: 130 13:40:16 -176.482337 0.0011 BFGS: 131 13:40:16 -176.482337 0.0000 BFGS: 132 13:40:16 -176.482337 0.0000 BFGS: 133 13:40:16 -176.482337 0.0000 BFGS: 134 13:40:16 -176.482337 0.0000 Minimization converged after 134 steps. Maximum force component: 7.090795553802917e-10 eV/Angstrom Maximum stress component: 6.038365922391109e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.04742372e-34] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 4.08562073e-14 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[2.5783712462200423, -6.532184655655324e-34, 0.0], [-3.470987040111972e-33, 2.4027812143922844, 0.0], [0.0, 0.0, 2.4027812143815557]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.09079555e-10 -6.05658746e-11 0.00000000e+00] [-7.09079555e-10 6.05658746e-11 0.00000000e+00] [-7.09079555e-10 -6.05658746e-11 0.00000000e+00] [ 7.09079555e-10 6.05658746e-11 0.00000000e+00]] stress = [-2.61435757e-11 1.50333837e-10 -6.03836592e-10 0.00000000e+00 0.00000000e+00 1.01866350e-30] energy per atom = -29.413722868015032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.