element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:30 -305.211242 23.5145 BFGS: 1 14:18:30 -313.871498 7.0962 BFGS: 2 14:18:30 -314.995556 6.4136 BFGS: 3 14:18:30 -316.015273 5.7458 BFGS: 4 14:18:30 -317.028609 5.1240 BFGS: 5 14:18:30 -318.084912 4.4969 BFGS: 6 14:18:30 -319.176455 3.8961 BFGS: 7 14:18:30 -320.407219 3.8687 BFGS: 8 14:18:30 -321.970876 4.8575 BFGS: 9 14:18:30 -324.194459 6.0630 BFGS: 10 14:18:30 -327.459394 7.3646 BFGS: 11 14:18:30 -331.321455 8.3630 BFGS: 12 14:18:30 -335.695139 9.0169 BFGS: 13 14:18:30 -340.554668 9.3627 BFGS: 14 14:18:30 -345.545493 9.4889 BFGS: 15 14:18:30 -350.210873 10.5879 BFGS: 16 14:18:30 -354.604165 11.7982 BFGS: 17 14:18:30 -358.855033 12.8919 BFGS: 18 14:18:30 -363.089495 13.8722 BFGS: 19 14:18:30 -367.369699 14.8134 BFGS: 20 14:18:30 -371.747195 15.7561 BFGS: 21 14:18:30 -376.273182 16.6676 BFGS: 22 14:18:30 -380.952002 17.5748 BFGS: 23 14:18:30 -385.802104 18.4795 BFGS: 24 14:18:30 -390.833324 19.3774 BFGS: 25 14:18:30 -396.044779 20.2582 BFGS: 26 14:18:30 -401.419460 21.1052 BFGS: 27 14:18:31 -406.915903 21.8915 BFGS: 28 14:18:31 -412.463863 22.6248 BFGS: 29 14:18:31 -417.929950 23.2147 BFGS: 30 14:18:31 -423.166529 23.6652 BFGS: 31 14:18:31 -427.880645 23.8898 BFGS: 32 14:18:31 -434.506731 24.3411 BFGS: 33 14:18:31 -438.376653 24.3295 BFGS: 34 14:18:31 -442.214789 24.2996 BFGS: 35 14:18:31 -446.028415 24.2523 BFGS: 36 14:18:31 -449.820015 24.1876 BFGS: 37 14:18:31 -453.590771 24.1053 BFGS: 38 14:18:31 -457.341084 24.0047 BFGS: 39 14:18:31 -461.070656 23.8850 BFGS: 40 14:18:31 -464.778494 23.7451 BFGS: 41 14:18:31 -468.462925 23.5837 BFGS: 42 14:18:31 -472.123437 23.4187 BFGS: 43 14:18:31 -475.753960 23.2087 BFGS: 44 14:18:31 -479.355506 22.9904 BFGS: 45 14:18:31 -482.922187 22.7276 BFGS: 46 14:18:31 -486.450192 22.4354 BFGS: 47 14:18:31 -489.933620 22.1112 BFGS: 48 14:18:31 -493.367352 21.7531 BFGS: 49 14:18:31 -496.746049 21.3592 BFGS: 50 14:18:31 -500.064078 20.9276 BFGS: 51 14:18:32 -503.315510 20.4564 BFGS: 52 14:18:32 -506.494106 19.9433 BFGS: 53 14:18:32 -509.593312 19.3865 BFGS: 54 14:18:32 -512.606243 18.7835 BFGS: 55 14:18:32 -515.525672 18.1322 BFGS: 56 14:18:32 -518.355992 17.5699 BFGS: 57 14:18:32 -521.080860 16.8143 BFGS: 58 14:18:32 -523.700483 16.0097 BFGS: 59 14:18:32 -526.186024 15.1420 BFGS: 60 14:18:32 -528.543731 14.2175 BFGS: 61 14:18:32 -530.750874 13.2261 BFGS: 62 14:18:32 -532.810188 12.1727 BFGS: 63 14:18:32 -534.697749 11.0464 BFGS: 64 14:18:32 -536.418712 9.8552 BFGS: 65 14:18:32 -537.941202 8.5828 BFGS: 66 14:18:32 -539.282559 7.2490 BFGS: 67 14:18:32 -540.395223 5.8893 BFGS: 68 14:18:32 -541.332031 4.4425 BFGS: 69 14:18:32 -541.987398 2.9794 BFGS: 70 14:18:32 -542.462443 1.4518 BFGS: 71 14:18:32 -542.654328 1.2341 BFGS: 72 14:18:33 -542.677979 0.9556 BFGS: 73 14:18:33 -542.691029 0.6093 BFGS: 74 14:18:33 -542.702974 0.0607 BFGS: 75 14:18:33 -542.703046 0.0029 BFGS: 76 14:18:33 -542.703046 0.0003 BFGS: 77 14:18:33 -542.703046 0.0000 BFGS: 78 14:18:33 -542.703046 0.0000 BFGS: 79 14:18:33 -542.703046 0.0000 BFGS: 80 14:18:33 -542.703046 0.0000 Minimization converged after 80 steps. Maximum force component: 2.5482556039249664e-10 eV/Angstrom Maximum stress component: 8.497561851855157e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16540266 0.16540266 0.16540266] [0.83459734 0.83459734 0.16540266] [0.83459734 0.16540266 0.83459734] [0.16540266 0.83459734 0.83459734] [0.16540266 0.16540266 0.83459734] [0.83459734 0.83459734 0.83459734] [0.16540266 0.83459734 0.16540266] [0.83459734 0.16540266 0.16540266] [0.5 0.17690288 0.17690288] [0.5 0.82309712 0.17690288] [0.5 0.17690288 0.82309712] [0.5 0.82309712 0.82309712] [0.17690288 0.5 0.17690288] [0.17690288 0.5 0.82309712] [0.82309712 0.5 0.17690288] [0.82309712 0.5 0.82309712] [0.17690288 0.17690288 0.5 ] [0.82309712 0.17690288 0.5 ] [0.17690288 0.82309712 0.5 ] [0.82309712 0.82309712 0.5 ]] cellpar = Cell([[4.301046724026574, -1.5168502978997125e-32, 6.680636607962699e-33], [-5.111012157586578e-32, 4.301046724026574, -9.477254767578e-18], [-5.6110947438706156e-33, -9.477254767577967e-18, 4.301046724026574]]) forces = [[ 2.54825560e-10 2.54825560e-10 2.54825560e-10] [-2.54825560e-10 -2.54825560e-10 2.54825560e-10] [-2.54825560e-10 2.54825560e-10 -2.54825560e-10] [ 2.54825560e-10 -2.54825560e-10 -2.54825560e-10] [ 2.54825560e-10 2.54825560e-10 -2.54825560e-10] [-2.54825560e-10 -2.54825560e-10 -2.54825560e-10] [ 2.54825560e-10 -2.54825560e-10 2.54825560e-10] [-2.54825560e-10 2.54825560e-10 2.54825560e-10] [ 3.06546379e-42 -2.32447466e-10 -2.32447466e-10] [-1.13097587e-30 2.32447466e-10 -2.32447466e-10] [ 2.45896735e-42 -2.32447466e-10 2.32447466e-10] [ 1.13097587e-30 2.32447466e-10 2.32447466e-10] [-2.32447466e-10 5.12192495e-28 -2.32447466e-10] [-2.32447466e-10 -5.13323471e-28 2.32447466e-10] [ 2.32447466e-10 5.12192495e-28 -2.32447466e-10] [ 2.32447466e-10 -5.11061519e-28 2.32447466e-10] [-2.32447466e-10 -2.32447466e-10 5.12192495e-28] [ 2.32447466e-10 -2.32447466e-10 5.11061519e-28] [-2.32447466e-10 2.32447466e-10 -5.12192495e-28] [ 2.32447466e-10 2.32447466e-10 -5.11061519e-28]] stress = [ 8.49756185e-11 8.49756185e-11 8.49756185e-11 -6.17339294e-28 1.42144761e-32 -1.13659169e-49] energy per atom = -27.135152313159704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0