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 16:51:09 -166.380695 17.3977 BFGS: 1 16:51:09 -168.918636 17.6400 BFGS: 2 16:51:10 -171.481779 17.8773 BFGS: 3 16:51:10 -174.063427 18.1130 BFGS: 4 16:51:10 -176.663988 18.3472 BFGS: 5 16:51:10 -179.283613 18.5801 BFGS: 6 16:51:10 -181.921368 18.8120 BFGS: 7 16:51:10 -184.571888 19.0430 BFGS: 8 16:51:10 -187.230740 19.2735 BFGS: 9 16:51:10 -189.901642 19.5047 BFGS: 10 16:51:10 -192.584766 19.7405 BFGS: 11 16:51:10 -195.282275 19.9990 BFGS: 12 16:51:10 -197.998304 20.2524 BFGS: 13 16:51:10 -200.731965 20.4954 BFGS: 14 16:51:10 -203.478934 20.7418 BFGS: 15 16:51:10 -206.235549 20.9905 BFGS: 16 16:51:10 -208.998483 21.2412 BFGS: 17 16:51:10 -211.766182 21.4927 BFGS: 18 16:51:10 -214.537376 21.7441 BFGS: 19 16:51:10 -217.311125 21.9942 BFGS: 20 16:51:10 -220.086833 22.2416 BFGS: 21 16:51:10 -222.865644 22.4854 BFGS: 22 16:51:10 -225.659532 22.7293 BFGS: 23 16:51:10 -228.458004 22.9868 BFGS: 24 16:51:10 -231.253050 23.2099 BFGS: 25 16:51:10 -234.051274 23.4252 BFGS: 26 16:51:10 -236.854339 23.6650 BFGS: 27 16:51:10 -239.660420 23.8614 BFGS: 28 16:51:10 -242.471420 24.0455 BFGS: 29 16:51:10 -245.288231 24.2158 BFGS: 30 16:51:10 -248.112622 24.3739 BFGS: 31 16:51:10 -250.956489 24.5131 BFGS: 32 16:51:10 -253.808151 24.6348 BFGS: 33 16:51:10 -256.681458 24.7312 BFGS: 34 16:51:10 -259.566973 24.8378 BFGS: 35 16:51:10 -262.461729 24.8929 BFGS: 36 16:51:10 -265.371027 24.9153 BFGS: 37 16:51:10 -268.291592 24.9067 BFGS: 38 16:51:10 -271.213309 24.8644 BFGS: 39 16:51:10 -274.102568 24.7873 BFGS: 40 16:51:10 -276.961919 24.6887 BFGS: 41 16:51:10 -279.811619 24.5445 BFGS: 42 16:51:11 -282.638591 24.3807 BFGS: 43 16:51:11 -285.437764 24.2202 BFGS: 44 16:51:11 -288.212936 24.0154 BFGS: 45 16:51:11 -290.966632 23.7637 BFGS: 46 16:51:11 -293.700820 23.4625 BFGS: 47 16:51:11 -296.416645 23.1090 BFGS: 48 16:51:11 -299.114185 22.7002 BFGS: 49 16:51:11 -301.793127 22.2658 BFGS: 50 16:51:11 -304.444817 21.7358 BFGS: 51 16:51:11 -307.071565 21.1396 BFGS: 52 16:51:11 -309.666435 20.4723 BFGS: 53 16:51:11 -312.220527 19.7285 BFGS: 54 16:51:11 -314.722409 18.9017 BFGS: 55 16:51:11 -317.158343 17.9852 BFGS: 56 16:51:11 -319.512846 17.0188 BFGS: 57 16:51:12 -321.779443 15.9707 BFGS: 58 16:51:12 -323.878605 14.8228 BFGS: 59 16:51:12 -325.804969 13.6212 BFGS: 60 16:51:12 -327.548936 12.3324 BFGS: 61 16:51:12 -329.125330 10.8691 BFGS: 62 16:51:12 -330.481155 9.1920 BFGS: 63 16:51:12 -331.583279 7.3860 BFGS: 64 16:51:12 -332.447936 5.4765 BFGS: 65 16:51:12 -333.034706 3.3808 BFGS: 66 16:51:12 -333.328206 1.1168 BFGS: 67 16:51:12 -333.360365 0.1171 BFGS: 68 16:51:12 -333.360724 0.0402 BFGS: 69 16:51:12 -333.360756 0.0128 BFGS: 70 16:51:12 -333.360759 0.0056 BFGS: 71 16:51:12 -333.360760 0.0005 BFGS: 72 16:51:12 -333.360760 0.0000 BFGS: 73 16:51:12 -333.360760 0.0000 BFGS: 74 16:51:12 -333.360760 0.0000 BFGS: 75 16:51:12 -333.360760 0.0000 BFGS: 76 16:51:13 -333.360760 0.0000 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.