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_001 ==== 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 09:37:50 -71.676824 0.476839 BFGS: 1 09:37:50 -71.694774 0.491673 BFGS: 2 09:37:50 -71.737306 0.547228 BFGS: 3 09:37:50 -71.748943 0.551363 BFGS: 4 09:37:50 -71.780257 0.547745 BFGS: 5 09:37:50 -71.809710 0.537562 BFGS: 6 09:37:50 -71.836781 0.488701 BFGS: 7 09:37:50 -71.855710 0.414723 BFGS: 8 09:37:50 -71.878751 0.272510 BFGS: 9 09:37:50 -71.897218 0.277083 BFGS: 10 09:37:50 -71.906154 0.199993 BFGS: 11 09:37:50 -71.912192 0.118018 BFGS: 12 09:37:50 -71.914175 0.133326 BFGS: 13 09:37:50 -71.915715 0.141402 BFGS: 14 09:37:50 -71.917747 0.141468 BFGS: 15 09:37:50 -71.920684 0.128137 BFGS: 16 09:37:50 -71.923872 0.100769 BFGS: 17 09:37:50 -71.926572 0.112305 BFGS: 18 09:37:50 -71.928609 0.099173 BFGS: 19 09:37:50 -71.930540 0.075755 BFGS: 20 09:37:50 -71.932637 0.086526 BFGS: 21 09:37:50 -71.934404 0.069369 BFGS: 22 09:37:50 -71.935312 0.044321 BFGS: 23 09:37:50 -71.935721 0.027499 BFGS: 24 09:37:50 -71.935980 0.036712 BFGS: 25 09:37:50 -71.936181 0.032053 BFGS: 26 09:37:50 -71.936285 0.016547 BFGS: 27 09:37:50 -71.936320 0.016532 BFGS: 28 09:37:50 -71.936337 0.015703 BFGS: 29 09:37:50 -71.936353 0.013890 BFGS: 30 09:37:50 -71.936374 0.011262 BFGS: 31 09:37:50 -71.936401 0.010171 BFGS: 32 09:37:50 -71.936440 0.015885 BFGS: 33 09:37:50 -71.936485 0.017089 BFGS: 34 09:37:50 -71.936516 0.010994 BFGS: 35 09:37:50 -71.936527 0.003606 BFGS: 36 09:37:50 -71.936529 0.003290 BFGS: 37 09:37:50 -71.936530 0.003176 BFGS: 38 09:37:50 -71.936531 0.003007 BFGS: 39 09:37:50 -71.936532 0.002792 BFGS: 40 09:37:50 -71.936533 0.002548 BFGS: 41 09:37:50 -71.936534 0.002874 BFGS: 42 09:37:50 -71.936536 0.003594 BFGS: 43 09:37:50 -71.936540 0.004202 BFGS: 44 09:37:50 -71.936546 0.005057 BFGS: 45 09:37:50 -71.936551 0.004091 BFGS: 46 09:37:50 -71.936554 0.002325 BFGS: 47 09:37:50 -71.936555 0.001032 BFGS: 48 09:37:50 -71.936555 0.000437 BFGS: 49 09:37:50 -71.936555 0.000139 BFGS: 50 09:37:50 -71.936555 0.000018 BFGS: 51 09:37:50 -71.936555 0.000002 BFGS: 52 09:37:50 -71.936555 0.000000 BFGS: 53 09:37:50 -71.936555 0.000000 BFGS: 54 09:37:50 -71.936555 0.000000 BFGS: 55 09:37:50 -71.936555 0.000000 BFGS: 56 09:37:50 -71.936555 0.000000 Minimization converged after 56 steps. Maximum force component: 2.791912527897126e-09 eV/Angstrom Maximum stress component: 5.846136225835643e-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 3.18439789e-33 8.70549906e-01] [5.45615155e-02 0.00000000e+00 1.29450094e-01] [4.45438485e-01 5.00000000e-01 8.70549906e-01] [5.54561515e-01 5.00000000e-01 1.29450094e-01] [4.40691884e-01 5.97074605e-34 6.54383435e-01] [5.59308116e-01 7.96099473e-34 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 1.59219895e-33 9.52989853e-01] [2.87741139e-01 5.00000000e-01 4.70101465e-02] [7.12258861e-01 5.00000000e-01 9.52989853e-01] [2.73809569e-01 0.00000000e+00 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, 4.7643314731455235e-20, -0.013431529835065547], [1.139500713761462e-20, 3.8707322560465562, 5.4026203280909154e-18], [0.7480336505881, 9.10975922750368e-18, 6.094436540106027]]) forces = [[-9.83816786e-10 -1.53449438e-27 -1.02376733e-09] [ 9.83816786e-10 1.53449438e-27 1.02376733e-09] [-9.83816786e-10 -1.53449438e-27 -1.02376733e-09] [ 9.83816786e-10 1.53449438e-27 1.02376733e-09] [-1.83634809e-11 3.01605804e-27 2.01861699e-09] [ 1.83634809e-11 -3.01605804e-27 -2.01861699e-09] [-1.83634809e-11 3.01605804e-27 2.01861699e-09] [ 1.83634809e-11 -3.01605804e-27 -2.01861699e-09] [ 1.91061817e-09 4.18093339e-27 2.79191253e-09] [-1.91061817e-09 -4.18093339e-27 -2.79191253e-09] [ 1.91061817e-09 4.18093339e-27 2.79191253e-09] [-1.91061817e-09 -4.18093339e-27 -2.79191253e-09] [ 2.03415582e-10 2.43519954e-27 1.62917114e-09] [-2.03415582e-10 -2.43515183e-27 -1.62917114e-09] [ 2.03415582e-10 2.43524725e-27 1.62917114e-09] [-2.03415582e-10 -2.43519954e-27 -1.62917114e-09]] stress = [ 7.58542959e-12 -5.84613623e-11 -2.69141641e-12 1.20413841e-26 -1.05570830e-11 -3.68592310e-27] energy per atom = -4.496034701015472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0