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 15:36:18 -166.380695 17.397733 BFGS: 1 15:36:18 -168.918636 17.639997 BFGS: 2 15:36:19 -171.481779 17.877318 BFGS: 3 15:36:19 -174.063427 18.113033 BFGS: 4 15:36:19 -176.663988 18.347208 BFGS: 5 15:36:20 -179.283613 18.580074 BFGS: 6 15:36:20 -181.921368 18.811961 BFGS: 7 15:36:20 -184.571888 19.043030 BFGS: 8 15:36:21 -187.230740 19.273523 BFGS: 9 15:36:21 -189.901642 19.504712 BFGS: 10 15:36:21 -192.584766 19.740534 BFGS: 11 15:36:22 -195.282275 19.999004 BFGS: 12 15:36:22 -197.998304 20.252397 BFGS: 13 15:36:23 -200.731965 20.495431 BFGS: 14 15:36:23 -203.478934 20.741785 BFGS: 15 15:36:23 -206.235549 20.990535 BFGS: 16 15:36:24 -208.998483 21.241159 BFGS: 17 15:36:24 -211.766182 21.492715 BFGS: 18 15:36:24 -214.537376 21.744107 BFGS: 19 15:36:25 -217.311125 21.994154 BFGS: 20 15:36:25 -220.086833 22.241643 BFGS: 21 15:36:26 -222.865644 22.485357 BFGS: 22 15:36:26 -225.659532 22.729348 BFGS: 23 15:36:26 -228.458004 22.986767 BFGS: 24 15:36:27 -231.253050 23.209886 BFGS: 25 15:36:27 -234.051274 23.425151 BFGS: 26 15:36:27 -236.854339 23.665038 BFGS: 27 15:36:28 -239.660420 23.861435 BFGS: 28 15:36:28 -242.471420 24.045548 BFGS: 29 15:36:28 -245.288231 24.215845 BFGS: 30 15:36:29 -248.112622 24.373950 BFGS: 31 15:36:29 -250.956489 24.513075 BFGS: 32 15:36:29 -253.808151 24.634811 BFGS: 33 15:36:29 -256.681458 24.731155 BFGS: 34 15:36:30 -259.566973 24.837797 BFGS: 35 15:36:30 -262.461729 24.892916 BFGS: 36 15:36:31 -265.371027 24.915304 BFGS: 37 15:36:31 -268.291592 24.906691 BFGS: 38 15:36:31 -271.213309 24.864425 BFGS: 39 15:36:31 -274.102568 24.787264 BFGS: 40 15:36:32 -276.961919 24.688711 BFGS: 41 15:36:32 -279.811619 24.544523 BFGS: 42 15:36:32 -282.638591 24.380704 BFGS: 43 15:36:33 -285.437764 24.220213 BFGS: 44 15:36:33 -288.212936 24.015413 BFGS: 45 15:36:33 -290.966632 23.763710 BFGS: 46 15:36:34 -293.700820 23.462479 BFGS: 47 15:36:34 -296.416645 23.108968 BFGS: 48 15:36:34 -299.114185 22.700195 BFGS: 49 15:36:35 -301.793127 22.265774 BFGS: 50 15:36:35 -304.444817 21.735776 BFGS: 51 15:36:35 -307.071565 21.139644 BFGS: 52 15:36:36 -309.666435 20.472318 BFGS: 53 15:36:36 -312.220527 19.728452 BFGS: 54 15:36:36 -314.722409 18.901678 BFGS: 55 15:36:37 -317.158343 17.985195 BFGS: 56 15:36:37 -319.512846 17.018768 BFGS: 57 15:36:38 -321.779443 15.970659 BFGS: 58 15:36:38 -323.878605 14.822834 BFGS: 59 15:36:38 -325.804969 13.621190 BFGS: 60 15:36:39 -327.548936 12.332441 BFGS: 61 15:36:39 -329.125330 10.869140 BFGS: 62 15:36:40 -330.481155 9.191996 BFGS: 63 15:36:40 -331.583279 7.386027 BFGS: 64 15:36:40 -332.447936 5.476525 BFGS: 65 15:36:41 -333.034706 3.380775 BFGS: 66 15:36:41 -333.328206 1.116778 BFGS: 67 15:36:41 -333.360365 0.117143 BFGS: 68 15:36:42 -333.360724 0.040197 BFGS: 69 15:36:42 -333.360756 0.012835 BFGS: 70 15:36:42 -333.360759 0.005586 BFGS: 71 15:36:43 -333.360760 0.000452 BFGS: 72 15:36:43 -333.360760 0.000031 BFGS: 73 15:36:43 -333.360760 0.000009 BFGS: 74 15:36:44 -333.360760 0.000000 BFGS: 75 15:36:44 -333.360760 0.000000 BFGS: 76 15:36:44 -333.360760 0.000000 Minimization converged after 76 steps. Maximum force component: 3.956678684506871e-10 eV/Angstrom Maximum stress component: 3.180103071895159e-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 = [[1.86281412e-36 2.50000000e-01 0.00000000e+00] [3.90298564e-36 7.50000000e-01 1.46818969e-33] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [9.40395481e-38 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 3.16806697e-35] [7.50000000e-01 1.00000000e+00 0.00000000e+00] [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 0.00000000e+00] [2.50000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.288374547812245, 1.8804749386179278e-53, 5.918766948727759e-37], [2.6766003519138535e-54, 7.427682598700087, -3.8637176945710503e-17], [-2.710050004654187e-36, -2.0579951454531337e-17, 4.19767000860233]]) forces = [[-1.42580777e-64 -3.95667868e-10 2.05817753e-27] [ 1.42580777e-64 3.95667868e-10 -2.05817753e-27] [-1.42580777e-64 -3.95667868e-10 2.05817753e-27] [ 1.42580777e-64 3.95667868e-10 -2.05817753e-27] [-1.42580777e-64 -3.95667868e-10 2.05817753e-27] [ 1.42580777e-64 3.95667868e-10 -2.05817753e-27] [-1.42580777e-64 -3.95667868e-10 2.05817753e-27] [ 1.42580777e-64 3.95667868e-10 -2.05817753e-27] [ 2.16321238e-10 9.48580080e-64 2.98564172e-47] [-2.16321238e-10 -9.48580080e-64 -2.98564172e-47] [ 2.16321238e-10 9.48580080e-64 2.98564172e-47] [-2.16321238e-10 -9.48580080e-64 -2.98564172e-47] [ 2.16321238e-10 9.48580080e-64 2.98564172e-47] [-2.16321238e-10 -9.48580080e-64 -2.98564172e-47] [ 2.16321238e-10 9.48580080e-64 2.98564172e-47] [-2.16321238e-10 -9.48580080e-64 -2.98564172e-47]] stress = [-1.71128318e-10 -1.52550747e-10 3.18010307e-10 -4.93491464e-88 1.36946031e-33 -1.03250243e-64] energy per atom = -20.83504748156979 =============================================== 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.