element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:59:31 -166.380695 17.397733 BFGS: 1 16:59:31 -168.918636 17.639997 BFGS: 2 16:59:32 -171.481779 17.877318 BFGS: 3 16:59:32 -174.063427 18.113033 BFGS: 4 16:59:32 -176.663988 18.347208 BFGS: 5 16:59:33 -179.283613 18.580074 BFGS: 6 16:59:33 -181.921368 18.811961 BFGS: 7 16:59:33 -184.571888 19.043030 BFGS: 8 16:59:33 -187.230740 19.273523 BFGS: 9 16:59:34 -189.901642 19.504712 BFGS: 10 16:59:34 -192.584766 19.740534 BFGS: 11 16:59:34 -195.282275 19.999004 BFGS: 12 16:59:34 -197.998304 20.252397 BFGS: 13 16:59:34 -200.731965 20.495431 BFGS: 14 16:59:34 -203.478934 20.741785 BFGS: 15 16:59:34 -206.235549 20.990535 BFGS: 16 16:59:34 -208.998483 21.241159 BFGS: 17 16:59:34 -211.766182 21.492715 BFGS: 18 16:59:34 -214.537376 21.744107 BFGS: 19 16:59:34 -217.311125 21.994154 BFGS: 20 16:59:34 -220.086833 22.241643 BFGS: 21 16:59:34 -222.865644 22.485357 BFGS: 22 16:59:34 -225.659532 22.729348 BFGS: 23 16:59:34 -228.458004 22.986767 BFGS: 24 16:59:34 -231.253050 23.209886 BFGS: 25 16:59:34 -234.051274 23.425151 BFGS: 26 16:59:34 -236.854339 23.665038 BFGS: 27 16:59:34 -239.660420 23.861435 BFGS: 28 16:59:35 -242.471420 24.045548 BFGS: 29 16:59:35 -245.288231 24.215845 BFGS: 30 16:59:35 -248.112622 24.373950 BFGS: 31 16:59:35 -250.956489 24.513075 BFGS: 32 16:59:35 -253.808151 24.634811 BFGS: 33 16:59:35 -256.681458 24.731155 BFGS: 34 16:59:35 -259.566973 24.837797 BFGS: 35 16:59:35 -262.461729 24.892916 BFGS: 36 16:59:35 -265.371027 24.915304 BFGS: 37 16:59:35 -268.291592 24.906691 BFGS: 38 16:59:35 -271.213309 24.864425 BFGS: 39 16:59:35 -274.102568 24.787264 BFGS: 40 16:59:35 -276.961919 24.688711 BFGS: 41 16:59:36 -279.811619 24.544523 BFGS: 42 16:59:36 -282.638591 24.380704 BFGS: 43 16:59:37 -285.437764 24.220213 BFGS: 44 16:59:37 -288.212936 24.015413 BFGS: 45 16:59:38 -290.966632 23.763710 BFGS: 46 16:59:38 -293.700820 23.462479 BFGS: 47 16:59:39 -296.416645 23.108968 BFGS: 48 16:59:39 -299.114185 22.700195 BFGS: 49 16:59:40 -301.793127 22.265774 BFGS: 50 16:59:40 -304.444817 21.735776 BFGS: 51 16:59:41 -307.071565 21.139644 BFGS: 52 16:59:41 -309.666435 20.472318 BFGS: 53 16:59:42 -312.220527 19.728452 BFGS: 54 16:59:43 -314.722409 18.901678 BFGS: 55 16:59:44 -317.158343 17.985195 BFGS: 56 16:59:44 -319.512846 17.018768 BFGS: 57 16:59:45 -321.779443 15.970659 BFGS: 58 16:59:46 -323.878605 14.822834 BFGS: 59 16:59:46 -325.804969 13.621190 BFGS: 60 16:59:47 -327.548936 12.332441 BFGS: 61 16:59:48 -329.125330 10.869140 BFGS: 62 16:59:49 -330.481155 9.191996 BFGS: 63 16:59:50 -331.583279 7.386027 BFGS: 64 16:59:51 -332.447936 5.476525 BFGS: 65 16:59:51 -333.034706 3.380775 BFGS: 66 16:59:51 -333.328206 1.116778 BFGS: 67 16:59:51 -333.360365 0.117143 BFGS: 68 16:59:51 -333.360724 0.040197 BFGS: 69 16:59:51 -333.360756 0.012835 BFGS: 70 16:59:51 -333.360759 0.005586 BFGS: 71 16:59:52 -333.360760 0.000452 BFGS: 72 16:59:52 -333.360760 0.000031 BFGS: 73 16:59:53 -333.360760 0.000009 BFGS: 74 16:59:53 -333.360760 0.000000 BFGS: 75 16:59:54 -333.360760 0.000000 BFGS: 76 16:59:55 -333.360760 0.000000 Minimization converged after 76 steps. Maximum force component: 3.957582591040912e-10 eV/Angstrom Maximum stress component: 3.180150970179951e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.81252635e-35 2.50000000e-01 1.10114227e-33] [0.00000000e+00 7.50000000e-01 0.00000000e+00] [2.32287768e-35 7.50000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 0.00000000e+00] [7.50000000e-01 1.00000000e+00 5.64862344e-36] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.46818969e-33] [2.50000000e-01 5.00000000e-01 1.46818969e-33]] cellpar = Cell([[4.288374547812245, -9.555432136456568e-55, -3.961682163199724e-37], [-2.39805794608547e-53, 7.427682598700087, -4.568733742893224e-17], [1.792279947285367e-36, -2.4598838131771975e-17, 4.19767000860233]]) forces = [[ 1.27772479e-63 -3.95758259e-10 2.43429790e-27] [-1.27772531e-63 3.95758259e-10 -2.43429911e-27] [ 1.27772738e-63 -3.95758259e-10 2.43430397e-27] [-1.27772807e-63 3.95758259e-10 -2.43430558e-27] [ 1.27772462e-63 -3.95758259e-10 2.43429750e-27] [-1.27772462e-63 3.95758259e-10 -2.43429750e-27] [ 1.27772738e-63 -3.95758259e-10 2.43430397e-27] [-1.27772738e-63 3.95758259e-10 -2.43430397e-27] [ 2.16144049e-10 -1.83106513e-31 1.29350694e-32] [-2.16144049e-10 1.60218199e-31 -3.88052082e-32] [ 2.16144049e-10 -3.03204089e-49 5.17402775e-32] [-2.16144049e-10 4.81615998e-65 1.99677993e-47] [ 2.16144049e-10 -9.15532565e-32 -1.94046594e-47] [-2.16144049e-10 9.15532565e-32 -5.49740449e-32] [ 2.16144049e-10 -3.03204089e-49 5.17402775e-32] [-2.16144049e-10 4.81615998e-65 1.99677993e-47]] stress = [-1.71128665e-010 -1.52551693e-010 3.18015097e-010 1.30478831e-100 2.03166587e-046 9.25062339e-064] energy per atom = -20.835047481569813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.