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: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== 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 16:59:46 -66.349344 4.351007 BFGS: 1 16:59:47 -66.951089 3.403201 BFGS: 2 16:59:47 -67.471020 2.755514 BFGS: 3 16:59:47 -67.861540 3.086400 BFGS: 4 16:59:47 -68.088240 3.076122 BFGS: 5 16:59:48 -68.252109 2.912571 BFGS: 6 16:59:48 -68.389428 2.694443 BFGS: 7 16:59:48 -68.513363 2.456851 BFGS: 8 16:59:48 -68.628565 2.212887 BFGS: 9 16:59:48 -68.735841 1.969440 BFGS: 10 16:59:49 -68.834680 1.730661 BFGS: 11 16:59:49 -68.924275 1.499152 BFGS: 12 16:59:49 -69.003916 1.276576 BFGS: 13 16:59:49 -69.073122 1.063831 BFGS: 14 16:59:49 -69.131293 0.851557 BFGS: 15 16:59:50 -69.176304 0.626876 BFGS: 16 16:59:50 -69.205907 0.398254 BFGS: 17 16:59:50 -69.220201 0.183616 BFGS: 18 16:59:50 -69.222779 0.103142 BFGS: 19 16:59:50 -69.223513 0.109569 BFGS: 20 16:59:50 -69.225325 0.124373 BFGS: 21 16:59:50 -69.226424 0.123027 BFGS: 22 16:59:51 -69.227212 0.103110 BFGS: 23 16:59:51 -69.227681 0.072296 BFGS: 24 16:59:51 -69.228056 0.061063 BFGS: 25 16:59:51 -69.228241 0.062443 BFGS: 26 16:59:51 -69.228345 0.057266 BFGS: 27 16:59:52 -69.228485 0.048550 BFGS: 28 16:59:52 -69.228760 0.042978 BFGS: 29 16:59:52 -69.229187 0.049497 BFGS: 30 16:59:52 -69.229621 0.036054 BFGS: 31 16:59:52 -69.229816 0.011278 BFGS: 32 16:59:52 -69.229839 0.001778 BFGS: 33 16:59:52 -69.229840 0.000561 BFGS: 34 16:59:52 -69.229840 0.000245 BFGS: 35 16:59:52 -69.229840 0.000053 BFGS: 36 16:59:52 -69.229840 0.000010 BFGS: 37 16:59:52 -69.229840 0.000000 BFGS: 38 16:59:53 -69.229840 0.000000 BFGS: 39 16:59:53 -69.229840 0.000000 Minimization converged after 39 steps. Maximum force component: 9.60446274378066e-10 eV/Angstrom Maximum stress component: 1.791001543166051e-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 = [[5.19242388e-36 2.85850670e-01 9.76883255e-33] [5.54755632e-37 7.14149330e-01 9.76883255e-33] [5.18230685e-36 7.85850670e-01 5.00000000e-01] [0.00000000e+00 2.14149330e-01 5.00000000e-01] [5.00000000e-01 2.85850670e-01 5.00000000e-01] [5.00000000e-01 7.14149330e-01 5.00000000e-01] [5.00000000e-01 7.85850670e-01 0.00000000e+00] [5.00000000e-01 2.14149330e-01 1.22110407e-32] [2.30046479e-01 1.00000000e+00 2.95342956e-37] [7.69953521e-01 1.00000000e+00 0.00000000e+00] [2.30046479e-01 5.00000000e-01 5.00000000e-01] [7.69953521e-01 5.00000000e-01 5.00000000e-01] [7.30046479e-01 1.00000000e+00 5.00000000e-01] [2.69953521e-01 1.00000000e+00 5.00000000e-01] [7.30046479e-01 5.00000000e-01 0.00000000e+00] [2.69953521e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.3561864950164635, 2.4772696991157576e-53, 2.8670629887539276e-37], [-1.526520863424577e-52, 9.799238638538725, 2.7893082016041484e-16], [-1.1513917162781963e-36, 1.481684504601851e-16, 5.047052073355362]]) forces = [[-1.49617876e-62 9.60446274e-10 2.73386614e-26] [ 1.49617876e-62 -9.60446274e-10 -2.73386614e-26] [ 2.06312799e-33 9.60446274e-10 2.73386614e-26] [-4.12625598e-33 -9.60446274e-10 -2.73386614e-26] [-1.49617876e-62 9.60446274e-10 2.73386614e-26] [-2.06312799e-33 -9.60446274e-10 -2.73386614e-26] [-1.49617876e-62 9.60446274e-10 2.73386614e-26] [ 1.49617876e-62 -9.60446274e-10 -2.73386614e-26] [-4.58118360e-10 -2.11882602e-63 -2.45221894e-47] [ 4.58118360e-10 2.11882602e-63 2.45221894e-47] [-4.58118360e-10 -2.11882602e-63 -2.45221894e-47] [ 4.58118360e-10 2.11882602e-63 2.45221894e-47] [-4.58118360e-10 -2.11882602e-63 -2.45221894e-47] [ 4.58118360e-10 2.11882602e-63 2.45221894e-47] [-4.58118360e-10 -2.11882602e-63 -2.45221894e-47] [ 4.58118360e-10 2.11882602e-63 2.45221894e-47]] stress = [-1.65357976e-12 -1.70257230e-11 -1.79100154e-10 -3.25484107e-26 -7.12437892e-36 -7.19562991e-52] energy per atom = -4.326865022542228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0