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 15:11:04 -305.211242 23.514506 BFGS: 1 15:11:04 -313.871498 7.096247 BFGS: 2 15:11:04 -314.995556 6.413558 BFGS: 3 15:11:04 -316.015273 5.745826 BFGS: 4 15:11:05 -317.028609 5.124049 BFGS: 5 15:11:05 -318.084912 4.496877 BFGS: 6 15:11:05 -319.176455 3.896137 BFGS: 7 15:11:05 -320.407219 3.868732 BFGS: 8 15:11:05 -321.970876 4.857531 BFGS: 9 15:11:05 -324.194459 6.063022 BFGS: 10 15:11:05 -327.459394 7.364572 BFGS: 11 15:11:05 -331.321455 8.363001 BFGS: 12 15:11:05 -335.695139 9.016912 BFGS: 13 15:11:05 -340.554668 9.362704 BFGS: 14 15:11:05 -345.545493 9.488851 BFGS: 15 15:11:05 -350.210873 10.587942 BFGS: 16 15:11:05 -354.604165 11.798155 BFGS: 17 15:11:05 -358.855033 12.891922 BFGS: 18 15:11:05 -363.089495 13.872186 BFGS: 19 15:11:05 -367.369699 14.813411 BFGS: 20 15:11:05 -371.747195 15.756131 BFGS: 21 15:11:05 -376.273182 16.667556 BFGS: 22 15:11:05 -380.952002 17.574795 BFGS: 23 15:11:05 -385.802104 18.479518 BFGS: 24 15:11:05 -390.833324 19.377397 BFGS: 25 15:11:05 -396.044779 20.258241 BFGS: 26 15:11:05 -401.419460 21.105245 BFGS: 27 15:11:05 -406.915903 21.891480 BFGS: 28 15:11:05 -412.463863 22.624818 BFGS: 29 15:11:05 -417.929950 23.214688 BFGS: 30 15:11:05 -423.166529 23.665232 BFGS: 31 15:11:05 -427.880645 23.889769 BFGS: 32 15:11:06 -434.506731 24.341102 BFGS: 33 15:11:06 -438.376653 24.329466 BFGS: 34 15:11:06 -442.214789 24.299589 BFGS: 35 15:11:06 -446.028415 24.252287 BFGS: 36 15:11:06 -449.820015 24.187604 BFGS: 37 15:11:06 -453.590771 24.105257 BFGS: 38 15:11:06 -457.341084 24.004675 BFGS: 39 15:11:06 -461.070656 23.884998 BFGS: 40 15:11:06 -464.778494 23.745104 BFGS: 41 15:11:06 -468.462925 23.583655 BFGS: 42 15:11:06 -472.123437 23.418733 BFGS: 43 15:11:06 -475.753960 23.208708 BFGS: 44 15:11:06 -479.355506 22.990374 BFGS: 45 15:11:06 -482.922187 22.727627 BFGS: 46 15:11:06 -486.450192 22.435399 BFGS: 47 15:11:06 -489.933620 22.111168 BFGS: 48 15:11:06 -493.367352 21.753056 BFGS: 49 15:11:06 -496.746049 21.359183 BFGS: 50 15:11:06 -500.064078 20.927615 BFGS: 51 15:11:06 -503.315510 20.456357 BFGS: 52 15:11:06 -506.494106 19.943349 BFGS: 53 15:11:06 -509.593312 19.386461 BFGS: 54 15:11:06 -512.606243 18.783490 BFGS: 55 15:11:06 -515.525672 18.132159 BFGS: 56 15:11:06 -518.355992 17.569888 BFGS: 57 15:11:07 -521.080860 16.814332 BFGS: 58 15:11:07 -523.700483 16.009653 BFGS: 59 15:11:07 -526.186024 15.141964 BFGS: 60 15:11:07 -528.543731 14.217537 BFGS: 61 15:11:07 -530.750874 13.226094 BFGS: 62 15:11:07 -532.810188 12.172670 BFGS: 63 15:11:07 -534.697749 11.046384 BFGS: 64 15:11:07 -536.418712 9.855175 BFGS: 65 15:11:07 -537.941202 8.582807 BFGS: 66 15:11:07 -539.282559 7.248983 BFGS: 67 15:11:07 -540.395223 5.889284 BFGS: 68 15:11:07 -541.332031 4.442528 BFGS: 69 15:11:07 -541.987398 2.979366 BFGS: 70 15:11:07 -542.462443 1.451841 BFGS: 71 15:11:07 -542.654328 1.234108 BFGS: 72 15:11:07 -542.677979 0.955609 BFGS: 73 15:11:07 -542.691029 0.609337 BFGS: 74 15:11:07 -542.702974 0.060750 BFGS: 75 15:11:07 -542.703046 0.002851 BFGS: 76 15:11:07 -542.703046 0.000255 BFGS: 77 15:11:07 -542.703046 0.000015 BFGS: 78 15:11:08 -542.703046 0.000000 BFGS: 79 15:11:08 -542.703046 0.000000 BFGS: 80 15:11:08 -542.703046 0.000000 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