element(s): ['Mn', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4469', '0.71841975', '0.76362554', '0.39916986'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23637446 0. 0.25 ] [0.60083014 0. 0.25 ]] spacegroup = 193 cell = [[7.4469, 0, 0], [-3.72345, 6.4492045794423, 0], [0, 0, 5.35]] ========================================= Step Time Energy fmax BFGS: 0 18:13:35 -107.433997 8.2868 BFGS: 1 18:13:36 -108.907604 8.2767 BFGS: 2 18:13:36 -110.349309 8.2917 BFGS: 3 18:13:36 -111.744157 8.2964 BFGS: 4 18:13:36 -113.086292 8.2902 BFGS: 5 18:13:36 -114.373532 8.2727 BFGS: 6 18:13:37 -115.607601 8.2537 BFGS: 7 18:13:37 -116.790763 8.2196 BFGS: 8 18:13:37 -117.926904 8.1687 BFGS: 9 18:13:37 -119.021309 8.1041 BFGS: 10 18:13:37 -120.075853 8.0338 BFGS: 11 18:13:37 -121.091452 7.9440 BFGS: 12 18:13:38 -122.071444 7.8416 BFGS: 13 18:13:38 -123.018010 7.7269 BFGS: 14 18:13:38 -123.930219 7.6010 BFGS: 15 18:13:38 -124.808917 7.4566 BFGS: 16 18:13:38 -125.654357 7.2971 BFGS: 17 18:13:39 -126.466684 7.1345 BFGS: 18 18:13:39 -127.244942 6.9479 BFGS: 19 18:13:39 -127.988383 6.7432 BFGS: 20 18:13:39 -128.696573 6.5176 BFGS: 21 18:13:40 -129.369229 6.2734 BFGS: 22 18:13:41 -130.005890 6.0109 BFGS: 23 18:13:41 -130.606576 5.7268 BFGS: 24 18:13:41 -131.169387 5.4238 BFGS: 25 18:13:42 -131.693653 5.1086 BFGS: 26 18:13:42 -132.177629 4.7713 BFGS: 27 18:13:43 -132.619883 4.3965 BFGS: 28 18:13:44 -133.019624 3.9959 BFGS: 29 18:13:45 -133.375314 3.5681 BFGS: 30 18:13:46 -133.685303 3.1119 BFGS: 31 18:13:46 -133.947850 2.6258 BFGS: 32 18:13:47 -134.161619 2.1147 BFGS: 33 18:13:47 -134.324413 1.5687 BFGS: 34 18:13:48 -134.434722 0.9846 BFGS: 35 18:13:48 -134.490535 0.3687 BFGS: 36 18:13:49 -134.497926 0.0339 BFGS: 37 18:13:49 -134.498047 0.0294 BFGS: 38 18:13:50 -134.498250 0.0151 BFGS: 39 18:13:50 -134.498261 0.0125 BFGS: 40 18:13:50 -134.498286 0.0023 BFGS: 41 18:13:51 -134.498287 0.0012 BFGS: 42 18:13:51 -134.498287 0.0003 BFGS: 43 18:13:51 -134.498287 0.0001 BFGS: 44 18:13:51 -134.498287 0.0000 BFGS: 45 18:13:52 -134.498287 0.0000 BFGS: 46 18:13:52 -134.498287 0.0000 Minimization converged after 46 steps. Maximum force component: 7.778695693047594e-09 eV/Angstrom Maximum stress component: 1.8641074692453955e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.05918282e-33] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 4.65429140e-34] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.38073550e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 2.38073556e-01 2.50000000e-01] [7.61926444e-01 7.61926450e-01 2.50000000e-01] [7.61926444e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 7.61926450e-01 7.50000000e-01] [2.38073550e-01 2.38073556e-01 7.50000000e-01] [5.92998200e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 5.92998207e-01 2.50000000e-01] [4.07001793e-01 4.07001800e-01 2.50000000e-01] [4.07001793e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 4.07001800e-01 7.50000000e-01] [5.92998200e-01 5.92998207e-01 7.50000000e-01]] cellpar = Cell([[6.827605412523138, 2.802954016816974e-17, -1.8961238415837483e-37], [-3.413802706261569, 5.912879734261167, 1.2854902153303511e-37], [4.3207752332122054e-37, 8.056372659381217e-37, 4.754672470234297]]) forces = [[ 5.38603099e-30 -6.21925288e-30 2.50051682e-30] [-7.29358363e-30 3.30397809e-30 -3.12564602e-30] [-6.73253873e-30 2.33221983e-30 1.79724646e-30] [ 8.97671831e-31 -4.66443966e-30 1.25025841e-30] [-5.41038655e-09 -2.22117361e-26 3.90705753e-32] [ 2.70519328e-09 -4.68553220e-09 1.17211726e-31] [ 2.70519328e-09 4.68553220e-09 3.90705753e-32] [ 5.41038655e-09 2.22116875e-26 -1.17211726e-31] [-2.70519328e-09 4.68553220e-09 3.90705753e-32] [-2.70519328e-09 -4.68553220e-09 -3.90705753e-32] [ 7.77869569e-09 3.19356298e-26 -2.34423452e-31] [-3.88934785e-09 6.73654808e-09 -1.56282301e-31] [-3.88934785e-09 -6.73654808e-09 9.37693807e-31] [-7.77869569e-09 -3.19325202e-26 -3.12564602e-31] [ 3.88934785e-09 -6.73654808e-09 2.34423452e-31] [ 3.88934785e-09 6.73654808e-09 -8.98623232e-31]] stress = [-1.86410747e-10 -1.86410747e-10 1.26562215e-10 -9.13396979e-34 4.42973993e-34 -2.02127834e-26] energy per atom = -8.40614294253786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0