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 13:33:19 76.164519 382.124117 BFGS: 1 13:33:19 17.796448 182.475632 BFGS: 2 13:33:19 -0.687305 116.165906 BFGS: 3 13:33:19 -11.490019 74.473717 BFGS: 4 13:33:19 -18.038671 46.469014 BFGS: 5 13:33:19 -21.876734 27.435735 BFGS: 6 13:33:19 -24.021782 14.045963 BFGS: 7 13:33:19 -25.026062 4.393712 BFGS: 8 13:33:19 -25.218870 1.139925 BFGS: 9 13:33:19 -25.284818 1.320359 BFGS: 10 13:33:19 -25.372343 1.886925 BFGS: 11 13:33:19 -25.465687 2.298543 BFGS: 12 13:33:19 -25.564714 2.771589 BFGS: 13 13:33:19 -25.676678 3.140747 BFGS: 14 13:33:19 -25.805012 3.388579 BFGS: 15 13:33:19 -25.951676 3.533640 BFGS: 16 13:33:19 -26.117606 3.592931 BFGS: 17 13:33:19 -26.302745 3.628657 BFGS: 18 13:33:19 -26.506597 3.697758 BFGS: 19 13:33:19 -26.728950 3.764110 BFGS: 20 13:33:19 -26.970881 3.789242 BFGS: 21 13:33:19 -27.229863 3.800825 BFGS: 22 13:33:19 -27.505600 3.802339 BFGS: 23 13:33:19 -27.797947 3.796829 BFGS: 24 13:33:19 -28.106908 3.787021 BFGS: 25 13:33:19 -28.432635 3.775406 BFGS: 26 13:33:19 -28.775428 3.764284 BFGS: 27 13:33:19 -29.135736 3.755784 BFGS: 28 13:33:19 -29.514780 3.825766 BFGS: 29 13:33:19 -29.913692 4.084023 BFGS: 30 13:33:19 -30.332449 4.359999 BFGS: 31 13:33:19 -30.776363 4.718793 BFGS: 32 13:33:19 -31.242626 5.037016 BFGS: 33 13:33:19 -31.735175 5.412593 BFGS: 34 13:33:19 -32.252346 5.793592 BFGS: 35 13:33:20 -32.798880 6.219432 BFGS: 36 13:33:20 -33.375297 6.647340 BFGS: 37 13:33:20 -33.986712 7.097536 BFGS: 38 13:33:20 -34.631961 7.579201 BFGS: 39 13:33:20 -35.314658 8.110742 BFGS: 40 13:33:20 -36.037372 8.680422 BFGS: 41 13:33:20 -36.801845 9.273509 BFGS: 42 13:33:20 -37.612150 9.917100 BFGS: 43 13:33:20 -38.475531 10.601468 BFGS: 44 13:33:20 -39.392919 11.342656 BFGS: 45 13:33:20 -40.373297 12.134066 BFGS: 46 13:33:20 -41.413673 13.046702 BFGS: 47 13:33:20 -42.517270 13.965274 BFGS: 48 13:33:20 -43.699335 14.975707 BFGS: 49 13:33:20 -44.959063 16.091599 BFGS: 50 13:33:20 -46.297860 17.222481 BFGS: 51 13:33:20 -47.726385 18.463076 BFGS: 52 13:33:20 -49.251696 19.762884 BFGS: 53 13:33:20 -50.876137 21.150751 BFGS: 54 13:33:20 -52.606757 22.630356 BFGS: 55 13:33:20 -54.452146 24.265528 BFGS: 56 13:33:20 -56.422246 26.060087 BFGS: 57 13:33:20 -58.517898 27.861639 BFGS: 58 13:33:20 -60.751616 29.739136 BFGS: 59 13:33:20 -63.128941 31.698370 BFGS: 60 13:33:20 -65.651780 33.755728 BFGS: 61 13:33:20 -68.325115 35.900511 BFGS: 62 13:33:20 -71.150412 38.023090 BFGS: 63 13:33:20 -74.130856 40.161977 BFGS: 64 13:33:20 -77.262178 42.219339 BFGS: 65 13:33:21 -80.533413 44.150289 BFGS: 66 13:33:21 -83.937812 45.937652 BFGS: 67 13:33:21 -87.438768 47.320840 BFGS: 68 13:33:21 -91.032209 48.215755 BFGS: 69 13:33:21 -94.653111 48.350274 BFGS: 70 13:33:21 -98.365972 47.497804 BFGS: 71 13:33:21 -102.183431 45.217491 BFGS: 72 13:33:21 -106.087109 40.886378 BFGS: 73 13:33:21 -109.676160 33.818392 BFGS: 74 13:33:21 -112.187313 26.644337 BFGS: 75 13:33:21 -114.102625 20.302391 BFGS: 76 13:33:21 -115.791176 14.965417 BFGS: 77 13:33:21 -117.464201 11.656054 BFGS: 78 13:33:21 -118.491076 8.621699 BFGS: 79 13:33:21 -120.631487 10.322544 BFGS: 80 13:33:21 -123.309103 12.115527 BFGS: 81 13:33:21 -126.517693 13.958540 BFGS: 82 13:33:21 -130.177287 15.012468 BFGS: 83 13:33:21 -133.907257 13.672001 BFGS: 84 13:33:21 -136.355879 7.594652 BFGS: 85 13:33:21 -136.946227 6.730834 BFGS: 86 13:33:22 -137.383018 10.367657 BFGS: 87 13:33:22 -137.908524 14.625716 BFGS: 88 13:33:22 -138.378935 19.773263 BFGS: 89 13:33:22 -138.830038 24.573712 BFGS: 90 13:33:22 -139.349425 28.517432 BFGS: 91 13:33:22 -139.754289 32.651895 BFGS: 92 13:33:22 -141.254652 26.398464 BFGS: 93 13:33:22 -143.225501 31.077920 BFGS: 94 13:33:22 -144.480049 36.819187 BFGS: 95 13:33:22 -146.166246 20.040578 BFGS: 96 13:33:22 -147.929554 16.719245 BFGS: 97 13:33:22 -150.912394 16.776701 BFGS: 98 13:33:22 -153.709902 21.202730 BFGS: 99 13:33:22 -156.410077 24.197920 BFGS: 100 13:33:22 -159.013142 26.025247 BFGS: 101 13:33:22 -161.485722 26.677056 BFGS: 102 13:33:23 -163.764307 25.905419 BFGS: 103 13:33:23 -165.756923 27.188693 BFGS: 104 13:33:23 -167.370175 30.106602 BFGS: 105 13:33:23 -168.524641 31.295875 BFGS: 106 13:33:23 -169.289588 27.950247 BFGS: 107 13:33:23 -169.794602 21.030178 BFGS: 108 13:33:23 -170.617332 9.958837 BFGS: 109 13:33:23 -170.966634 7.465238 BFGS: 110 13:33:23 -171.154355 8.671725 BFGS: 111 13:33:23 -171.393381 6.826779 BFGS: 112 13:33:23 -171.727474 6.519528 BFGS: 113 13:33:23 -171.894970 5.350767 BFGS: 114 13:33:23 -171.972063 6.226547 BFGS: 115 13:33:23 -172.018193 7.393385 BFGS: 116 13:33:23 -172.045205 8.866051 BFGS: 117 13:33:23 -172.057601 9.655074 BFGS: 118 13:33:24 -172.108005 13.212609 BFGS: 119 13:33:24 -172.161794 15.657601 BFGS: 120 13:33:24 -172.344712 21.604485 BFGS: 121 13:33:24 -172.591055 26.731096 BFGS: 122 13:33:24 -172.926493 30.784397 BFGS: 123 13:33:24 -173.420709 33.011012 BFGS: 124 13:33:24 -174.245341 30.345889 BFGS: 125 13:33:24 -175.727931 14.691174 BFGS: 126 13:33:24 -176.438865 2.941847 BFGS: 127 13:33:24 -176.481404 0.456464 BFGS: 128 13:33:24 -176.482023 0.312347 BFGS: 129 13:33:24 -176.482336 0.017936 BFGS: 130 13:33:24 -176.482337 0.001128 BFGS: 131 13:33:24 -176.482337 0.000045 BFGS: 132 13:33:24 -176.482337 0.000002 BFGS: 133 13:33:24 -176.482337 0.000000 BFGS: 134 13:33:25 -176.482337 0.000000 Minimization converged after 134 steps. Maximum force component: 7.088825354625502e-10 eV/Angstrom Maximum stress component: 6.038953146877343e-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 1.73502966e-34] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 4.06341627e-14 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[2.5783712462200423, 3.2409482344495803e-34, 0.0], [4.9693450364831266e-33, 2.402781214392285, 0.0], [0.0, 0.0, 2.4027812143815552]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.08882535e-10 -6.04645932e-11 2.96165651e-32] [-7.08882535e-10 6.04645932e-11 0.00000000e+00] [-7.08882535e-10 -6.04645932e-11 0.00000000e+00] [ 7.08882535e-10 6.04645932e-11 -1.48082825e-32]] stress = [-2.61468275e-11 1.50383028e-10 -6.03895315e-10 0.00000000e+00 0.00000000e+00 1.01866350e-30] energy per atom = -29.41372286801501 =============================================== 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.