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 17:33:12 -305.211242 23.514506 BFGS: 1 17:33:13 -313.871498 7.096247 BFGS: 2 17:33:13 -314.995556 6.413558 BFGS: 3 17:33:13 -316.015273 5.745826 BFGS: 4 17:33:13 -317.028609 5.124049 BFGS: 5 17:33:13 -318.084912 4.496877 BFGS: 6 17:33:13 -319.176455 3.896137 BFGS: 7 17:33:13 -320.407219 3.868732 BFGS: 8 17:33:14 -321.970876 4.857531 BFGS: 9 17:33:14 -324.194459 6.063022 BFGS: 10 17:33:14 -327.459394 7.364572 BFGS: 11 17:33:14 -331.321455 8.363001 BFGS: 12 17:33:15 -335.695139 9.016912 BFGS: 13 17:33:15 -340.554668 9.362704 BFGS: 14 17:33:15 -345.545493 9.488851 BFGS: 15 17:33:15 -350.210873 10.587942 BFGS: 16 17:33:15 -354.604165 11.798155 BFGS: 17 17:33:15 -358.855033 12.891922 BFGS: 18 17:33:16 -363.089495 13.872186 BFGS: 19 17:33:17 -367.369699 14.813411 BFGS: 20 17:33:17 -371.747195 15.756131 BFGS: 21 17:33:17 -376.273182 16.667556 BFGS: 22 17:33:17 -380.952002 17.574795 BFGS: 23 17:33:18 -385.802104 18.479518 BFGS: 24 17:33:18 -390.833324 19.377397 BFGS: 25 17:33:18 -396.044779 20.258241 BFGS: 26 17:33:19 -401.419460 21.105245 BFGS: 27 17:33:19 -406.915903 21.891480 BFGS: 28 17:33:19 -412.463863 22.624818 BFGS: 29 17:33:20 -417.929950 23.214688 BFGS: 30 17:33:20 -423.166529 23.665232 BFGS: 31 17:33:20 -427.880645 23.889769 BFGS: 32 17:33:21 -434.506731 24.341102 BFGS: 33 17:33:21 -438.376653 24.329466 BFGS: 34 17:33:21 -442.214789 24.299589 BFGS: 35 17:33:22 -446.028415 24.252287 BFGS: 36 17:33:22 -449.820015 24.187604 BFGS: 37 17:33:22 -453.590771 24.105257 BFGS: 38 17:33:23 -457.341084 24.004675 BFGS: 39 17:33:23 -461.070656 23.884998 BFGS: 40 17:33:23 -464.778494 23.745104 BFGS: 41 17:33:23 -468.462925 23.583655 BFGS: 42 17:33:24 -472.123437 23.418733 BFGS: 43 17:33:24 -475.753960 23.208708 BFGS: 44 17:33:24 -479.355506 22.990374 BFGS: 45 17:33:25 -482.922187 22.727627 BFGS: 46 17:33:25 -486.450192 22.435399 BFGS: 47 17:33:26 -489.933620 22.111168 BFGS: 48 17:33:26 -493.367352 21.753056 BFGS: 49 17:33:26 -496.746049 21.359183 BFGS: 50 17:33:27 -500.064078 20.927615 BFGS: 51 17:33:27 -503.315510 20.456357 BFGS: 52 17:33:27 -506.494106 19.943349 BFGS: 53 17:33:28 -509.593312 19.386461 BFGS: 54 17:33:28 -512.606243 18.783490 BFGS: 55 17:33:28 -515.525672 18.132159 BFGS: 56 17:33:29 -518.355992 17.569888 BFGS: 57 17:33:29 -521.080860 16.814332 BFGS: 58 17:33:29 -523.700483 16.009653 BFGS: 59 17:33:30 -526.186024 15.141964 BFGS: 60 17:33:30 -528.543731 14.217537 BFGS: 61 17:33:30 -530.750874 13.226094 BFGS: 62 17:33:30 -532.810188 12.172670 BFGS: 63 17:33:30 -534.697749 11.046384 BFGS: 64 17:33:31 -536.418712 9.855175 BFGS: 65 17:33:31 -537.941202 8.582807 BFGS: 66 17:33:31 -539.282559 7.248983 BFGS: 67 17:33:31 -540.395223 5.889284 BFGS: 68 17:33:32 -541.332031 4.442528 BFGS: 69 17:33:32 -541.987398 2.979366 BFGS: 70 17:33:32 -542.462443 1.451841 BFGS: 71 17:33:32 -542.654328 1.234108 BFGS: 72 17:33:32 -542.677979 0.955609 BFGS: 73 17:33:33 -542.691029 0.609337 BFGS: 74 17:33:33 -542.702974 0.060750 BFGS: 75 17:33:34 -542.703046 0.002851 BFGS: 76 17:33:34 -542.703046 0.000255 BFGS: 77 17:33:34 -542.703046 0.000015 BFGS: 78 17:33:34 -542.703046 0.000000 BFGS: 79 17:33:34 -542.703046 0.000000 BFGS: 80 17:33:34 -542.703046 0.000000 Minimization converged after 80 steps. Maximum force component: 2.550290815117249e-10 eV/Angstrom Maximum stress component: 8.501130636746099e-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([[4.301046724026575, -5.254521857485836e-32, -4.8822263608522117e-33], [-2.2661238737466658e-32, 4.301046724026575, 9.300608919440946e-18], [-7.184417734327475e-33, 9.300608919440954e-18, 4.301046724026575]]) forces = [[ 2.55029082e-10 2.55029082e-10 2.55029082e-10] [-2.55029082e-10 -2.55029082e-10 2.55029082e-10] [-2.55029082e-10 2.55029082e-10 -2.55029082e-10] [ 2.55029082e-10 -2.55029082e-10 -2.55029082e-10] [ 2.55029082e-10 2.55029082e-10 -2.55029082e-10] [-2.55029082e-10 -2.55029082e-10 -2.55029082e-10] [ 2.55029082e-10 -2.55029082e-10 2.55029082e-10] [-2.55029082e-10 2.55029082e-10 2.55029082e-10] [ 1.61412346e-42 -2.32610746e-10 -2.32610746e-10] [-8.37022966e-43 2.32610746e-10 -2.32610746e-10] [ 8.37022966e-43 -2.32610746e-10 2.32610746e-10] [-1.61412346e-42 2.32610746e-10 2.32610746e-10] [-2.32610746e-10 -5.02998856e-28 -2.32610746e-10] [-2.32610746e-10 5.02998856e-28 2.32610746e-10] [ 2.32610746e-10 -5.02998856e-28 -2.32610746e-10] [ 2.32610746e-10 5.02998856e-28 2.32610746e-10] [-2.32610746e-10 -2.32610746e-10 -5.02998856e-28] [ 2.32610746e-10 -2.32610746e-10 -5.02998856e-28] [-2.32610746e-10 2.32610746e-10 5.02998856e-28] [ 2.32610746e-10 2.32610746e-10 5.02998856e-28]] stress = [ 8.50113064e-11 8.50113064e-11 8.50113064e-11 1.02573146e-27 -8.88404757e-33 -3.10930379e-49] energy per atom = -27.135152313159693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0