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 11:04:32 -107.433997 8.286802 BFGS: 1 11:04:32 -108.907604 8.276664 BFGS: 2 11:04:32 -110.349309 8.291700 BFGS: 3 11:04:32 -111.744157 8.296431 BFGS: 4 11:04:32 -113.086292 8.290237 BFGS: 5 11:04:32 -114.373532 8.272684 BFGS: 6 11:04:32 -115.607601 8.253750 BFGS: 7 11:04:32 -116.790763 8.219608 BFGS: 8 11:04:32 -117.926904 8.168737 BFGS: 9 11:04:32 -119.021309 8.104068 BFGS: 10 11:04:32 -120.075853 8.033838 BFGS: 11 11:04:32 -121.091452 7.944003 BFGS: 12 11:04:32 -122.071444 7.841587 BFGS: 13 11:04:32 -123.018010 7.726929 BFGS: 14 11:04:32 -123.930219 7.600954 BFGS: 15 11:04:32 -124.808917 7.456553 BFGS: 16 11:04:32 -125.654357 7.297118 BFGS: 17 11:04:32 -126.466684 7.134543 BFGS: 18 11:04:32 -127.244942 6.947892 BFGS: 19 11:04:32 -127.988383 6.743234 BFGS: 20 11:04:32 -128.696573 6.517615 BFGS: 21 11:04:32 -129.369229 6.273441 BFGS: 22 11:04:32 -130.005890 6.010859 BFGS: 23 11:04:32 -130.606576 5.726810 BFGS: 24 11:04:33 -131.169387 5.423765 BFGS: 25 11:04:33 -131.693653 5.108594 BFGS: 26 11:04:33 -132.177629 4.771260 BFGS: 27 11:04:33 -132.619883 4.396476 BFGS: 28 11:04:33 -133.019624 3.995856 BFGS: 29 11:04:33 -133.375314 3.568111 BFGS: 30 11:04:33 -133.685303 3.111895 BFGS: 31 11:04:33 -133.947850 2.625809 BFGS: 32 11:04:33 -134.161619 2.114689 BFGS: 33 11:04:33 -134.324413 1.568701 BFGS: 34 11:04:33 -134.434722 0.984599 BFGS: 35 11:04:33 -134.490535 0.368674 BFGS: 36 11:04:33 -134.497926 0.033865 BFGS: 37 11:04:33 -134.498047 0.029405 BFGS: 38 11:04:33 -134.498250 0.015106 BFGS: 39 11:04:33 -134.498261 0.012547 BFGS: 40 11:04:33 -134.498286 0.002308 BFGS: 41 11:04:33 -134.498287 0.001217 BFGS: 42 11:04:33 -134.498287 0.000294 BFGS: 43 11:04:34 -134.498287 0.000066 BFGS: 44 11:04:34 -134.498287 0.000003 BFGS: 45 11:04:34 -134.498287 0.000000 BFGS: 46 11:04:34 -134.498287 0.000000 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