element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:46 -71.676824 0.476839 BFGS: 1 16:26:46 -71.694774 0.491673 BFGS: 2 16:26:46 -71.737306 0.547228 BFGS: 3 16:26:46 -71.748943 0.551363 BFGS: 4 16:26:46 -71.780257 0.547745 BFGS: 5 16:26:46 -71.809710 0.537562 BFGS: 6 16:26:46 -71.836781 0.488701 BFGS: 7 16:26:46 -71.855710 0.414723 BFGS: 8 16:26:46 -71.878751 0.272510 BFGS: 9 16:26:46 -71.897218 0.277083 BFGS: 10 16:26:46 -71.906154 0.199993 BFGS: 11 16:26:46 -71.912192 0.118018 BFGS: 12 16:26:46 -71.914175 0.133326 BFGS: 13 16:26:46 -71.915715 0.141402 BFGS: 14 16:26:46 -71.917747 0.141468 BFGS: 15 16:26:46 -71.920684 0.128137 BFGS: 16 16:26:46 -71.923872 0.100769 BFGS: 17 16:26:46 -71.926572 0.112305 BFGS: 18 16:26:46 -71.928609 0.099173 BFGS: 19 16:26:46 -71.930540 0.075755 BFGS: 20 16:26:46 -71.932637 0.086526 BFGS: 21 16:26:46 -71.934404 0.069369 BFGS: 22 16:26:46 -71.935312 0.044321 BFGS: 23 16:26:46 -71.935721 0.027499 BFGS: 24 16:26:46 -71.935980 0.036712 BFGS: 25 16:26:46 -71.936181 0.032053 BFGS: 26 16:26:47 -71.936285 0.016547 BFGS: 27 16:26:47 -71.936320 0.016532 BFGS: 28 16:26:47 -71.936337 0.015703 BFGS: 29 16:26:47 -71.936353 0.013890 BFGS: 30 16:26:47 -71.936374 0.011262 BFGS: 31 16:26:47 -71.936401 0.010171 BFGS: 32 16:26:47 -71.936440 0.015885 BFGS: 33 16:26:47 -71.936485 0.017089 BFGS: 34 16:26:47 -71.936516 0.010994 BFGS: 35 16:26:47 -71.936527 0.003606 BFGS: 36 16:26:47 -71.936529 0.003290 BFGS: 37 16:26:47 -71.936530 0.003176 BFGS: 38 16:26:47 -71.936531 0.003007 BFGS: 39 16:26:47 -71.936532 0.002792 BFGS: 40 16:26:47 -71.936533 0.002548 BFGS: 41 16:26:47 -71.936534 0.002874 BFGS: 42 16:26:47 -71.936536 0.003594 BFGS: 43 16:26:47 -71.936540 0.004202 BFGS: 44 16:26:47 -71.936546 0.005057 BFGS: 45 16:26:47 -71.936551 0.004091 BFGS: 46 16:26:47 -71.936554 0.002325 BFGS: 47 16:26:47 -71.936555 0.001032 BFGS: 48 16:26:47 -71.936555 0.000437 BFGS: 49 16:26:47 -71.936555 0.000139 BFGS: 50 16:26:47 -71.936555 0.000018 BFGS: 51 16:26:47 -71.936555 0.000002 BFGS: 52 16:26:47 -71.936555 0.000000 BFGS: 53 16:26:47 -71.936555 0.000000 BFGS: 54 16:26:47 -71.936555 0.000000 BFGS: 55 16:26:47 -71.936555 0.000000 BFGS: 56 16:26:47 -71.936555 0.000000 Minimization converged after 56 steps. Maximum force component: 2.7918907260929622e-09 eV/Angstrom Maximum stress component: 5.846108437899285e-11 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 = [[9.45438485e-01 0.00000000e+00 8.70549906e-01] [5.45615155e-02 1.63262587e-35 1.29450094e-01] [4.45438485e-01 5.00000000e-01 8.70549906e-01] [5.54561515e-01 5.00000000e-01 1.29450094e-01] [4.40691884e-01 0.00000000e+00 6.54383435e-01] [5.59308116e-01 4.35366900e-35 3.45616565e-01] [9.40691884e-01 5.00000000e-01 6.54383435e-01] [5.93081163e-02 5.00000000e-01 3.45616565e-01] [7.87741139e-01 0.00000000e+00 4.70101465e-02] [2.12258861e-01 2.05244396e-34 9.52989853e-01] [2.87741139e-01 5.00000000e-01 4.70101465e-02] [7.12258861e-01 5.00000000e-01 9.52989853e-01] [2.73809569e-01 1.86585814e-35 5.84791920e-01] [7.26190431e-01 0.00000000e+00 4.15208080e-01] [7.73809569e-01 5.00000000e-01 5.84791920e-01] [2.26190431e-01 5.00000000e-01 4.15208080e-01]] cellpar = Cell([[13.830822448295235, 1.1832032450167101e-18, -0.013431529835068052], [3.490684087371151e-19, 3.870732256046557, -1.2691900064340323e-19], [0.7480336505880995, -1.173768306784155e-19, 6.094436540106027]]) forces = [[-9.83826191e-10 -5.36729333e-29 -1.02375737e-09] [ 9.83826191e-10 5.36729333e-29 1.02375737e-09] [-9.83826191e-10 -5.36729333e-29 -1.02375737e-09] [ 9.83826191e-10 5.36729333e-29 1.02375737e-09] [-1.83530345e-11 -6.16359784e-29 2.01860874e-09] [ 1.83530345e-11 6.16359784e-29 -2.01860874e-09] [-1.83530345e-11 -6.16359784e-29 2.01860874e-09] [ 1.83530345e-11 6.16359784e-29 -2.01860874e-09] [ 1.91062895e-09 8.03193416e-29 2.79189073e-09] [-1.91062895e-09 -8.03193416e-29 -2.79189073e-09] [ 1.91062895e-09 8.03193416e-29 2.79189073e-09] [-1.91062895e-09 -8.03193416e-29 -2.79189073e-09] [ 2.03410997e-10 -3.10827031e-29 1.62917430e-09] [-2.03410997e-10 3.10827031e-29 -1.62917430e-09] [ 2.03410997e-10 -3.10827031e-29 1.62917430e-09] [-2.03410997e-10 3.10827031e-29 -1.62917430e-09]] stress = [ 7.58543504e-12 -5.84610844e-11 -2.69123949e-12 9.80019359e-31 -1.05570340e-11 -1.08597031e-30] energy per atom = -4.496034701015471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0