element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:19 -181.717159 0.268415 BFGS: 1 15:23:19 -181.723613 0.267533 BFGS: 2 15:23:19 -181.739988 0.257899 BFGS: 3 15:23:20 -181.746739 0.248568 BFGS: 4 15:23:20 -181.771843 0.206999 BFGS: 5 15:23:20 -181.793203 0.172764 BFGS: 6 15:23:21 -181.811091 0.153637 BFGS: 7 15:23:21 -181.824786 0.147402 BFGS: 8 15:23:21 -181.833928 0.126174 BFGS: 9 15:23:22 -181.841335 0.160429 BFGS: 10 15:23:22 -181.848292 0.127950 BFGS: 11 15:23:22 -181.850740 0.060877 BFGS: 12 15:23:23 -181.851444 0.034888 BFGS: 13 15:23:23 -181.851691 0.023422 BFGS: 14 15:23:24 -181.851901 0.013839 BFGS: 15 15:23:25 -181.852053 0.015046 BFGS: 16 15:23:25 -181.852151 0.013243 BFGS: 17 15:23:26 -181.852205 0.008852 BFGS: 18 15:23:27 -181.852234 0.005420 BFGS: 19 15:23:27 -181.852247 0.004762 BFGS: 20 15:23:28 -181.852253 0.004664 BFGS: 21 15:23:29 -181.852255 0.004560 BFGS: 22 15:23:30 -181.852257 0.004565 BFGS: 23 15:23:30 -181.852259 0.004667 BFGS: 24 15:23:31 -181.852261 0.004796 BFGS: 25 15:23:31 -181.852264 0.004897 BFGS: 26 15:23:32 -181.852269 0.004846 BFGS: 27 15:23:32 -181.852280 0.006273 BFGS: 28 15:23:33 -181.852297 0.008548 BFGS: 29 15:23:33 -181.852317 0.007996 BFGS: 30 15:23:33 -181.852331 0.004120 BFGS: 31 15:23:33 -181.852336 0.001476 BFGS: 32 15:23:34 -181.852337 0.000677 BFGS: 33 15:23:35 -181.852337 0.000413 BFGS: 34 15:23:36 -181.852337 0.000153 BFGS: 35 15:23:37 -181.852337 0.000036 BFGS: 36 15:23:38 -181.852337 0.000008 BFGS: 37 15:23:40 -181.852337 0.000001 BFGS: 38 15:23:40 -181.852337 0.000000 BFGS: 39 15:23:41 -181.852337 0.000000 BFGS: 40 15:23:41 -181.852337 0.000000 Minimization converged after 40 steps. Maximum force component: 2.0868276752765062e-09 eV/Angstrom Maximum stress component: 2.1532613039143694e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12739464e-01] [6.66666663e-01 3.33333337e-01 6.12739464e-01] [6.66666663e-01 3.33333337e-01 3.87260536e-01] [3.33333330e-01 6.66666670e-01 3.87260536e-01] [7.59430441e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59430447e-01 0.00000000e+00] [2.40569553e-01 2.40569559e-01 0.00000000e+00] [2.40569553e-01 3.33333361e-09 3.34544370e-36] [9.99999997e-01 2.40569559e-01 2.67727077e-36] [7.59430441e-01 7.59430447e-01 2.99114259e-36] [8.67383731e-01 7.34767473e-01 5.00000000e-01] [2.65232527e-01 1.32616269e-01 5.00000000e-01] [8.67383731e-01 1.32616269e-01 5.00000000e-01] [1.32616262e-01 2.65232534e-01 5.00000000e-01] [7.34767466e-01 8.67383738e-01 5.00000000e-01] [1.32616262e-01 8.67383738e-01 5.00000000e-01] [3.80646240e-01 3.33333361e-09 8.14322527e-01] [9.99999997e-01 3.80646246e-01 8.14322527e-01] [6.19353754e-01 6.19353760e-01 8.14322527e-01] [6.19353754e-01 3.33333361e-09 8.14322527e-01] [9.99999997e-01 6.19353760e-01 8.14322527e-01] [3.80646240e-01 3.80646246e-01 8.14322527e-01] [9.99999997e-01 3.80646246e-01 1.85677473e-01] [3.80646240e-01 3.33333361e-09 1.85677473e-01] [6.19353754e-01 6.19353760e-01 1.85677473e-01] [9.99999997e-01 6.19353760e-01 1.85677473e-01] [6.19353754e-01 3.33333361e-09 1.85677473e-01] [3.80646240e-01 3.80646246e-01 1.85677473e-01] [7.91000492e-01 5.82000994e-01 6.87916389e-01] [4.17999006e-01 2.08999508e-01 6.87916389e-01] [7.91000492e-01 2.08999508e-01 6.87916389e-01] [2.08999501e-01 4.17999013e-01 6.87916389e-01] [5.82000987e-01 7.91000499e-01 6.87916389e-01] [2.08999501e-01 7.91000499e-01 6.87916389e-01] [5.82000987e-01 7.91000499e-01 3.12083611e-01] [2.08999501e-01 4.17999013e-01 3.12083611e-01] [2.08999501e-01 7.91000499e-01 3.12083611e-01] [4.17999006e-01 2.08999508e-01 3.12083611e-01] [7.91000492e-01 5.82000994e-01 3.12083611e-01] [7.91000492e-01 2.08999508e-01 3.12083611e-01]] cellpar = Cell([[10.135533212144818, 4.473898194797181e-18, 3.740800751290829e-37], [-5.067766606072409, 8.777629242618302, 5.192340774879128e-37], [1.8490877310159762e-37, -2.3703650115845845e-36, 10.300390776786887]]) forces = [[-1.74902129e-30 1.15405476e-30 8.39809600e-10] [ 1.49916111e-30 -2.88513690e-31 8.39809600e-10] [ 1.29094429e-30 -1.08192634e-30 -8.39809600e-10] [-1.41587438e-30 4.32770534e-31 -8.39809600e-10] [-6.02298382e-10 -2.65822829e-28 -2.22294989e-47] [ 3.01149191e-10 -5.21605699e-10 -1.69282825e-31] [ 3.01149191e-10 5.21605699e-10 -3.38565650e-31] [ 6.02298382e-10 2.65743939e-28 8.46414124e-32] [-3.01149191e-10 5.21605699e-10 -8.46414124e-32] [-3.01149191e-10 -5.21605699e-10 3.38565650e-31] [ 1.76433241e-26 2.08682768e-09 1.67912352e-46] [-1.80724578e-09 -1.04341384e-09 -1.50657614e-46] [ 1.80724578e-09 -1.04341384e-09 -1.72547382e-47] [-1.76433241e-26 -2.08682768e-09 -1.67912352e-46] [ 1.80724578e-09 1.04341384e-09 1.50657614e-46] [-1.80724578e-09 1.04341384e-09 1.72547382e-47] [-9.48950661e-10 -4.19234377e-28 -5.97600752e-10] [ 4.74475331e-10 -8.21815380e-10 -5.97600752e-10] [ 4.74475331e-10 8.21815380e-10 -5.97600752e-10] [ 9.48950661e-10 4.19306505e-28 -5.97600752e-10] [-4.74475331e-10 8.21815380e-10 -5.97600752e-10] [-4.74475331e-10 -8.21815380e-10 -5.97600752e-10] [ 4.74475331e-10 -8.21815380e-10 5.97600752e-10] [-9.48950661e-10 -4.19306505e-28 5.97600752e-10] [ 4.74475331e-10 8.21815380e-10 5.97600752e-10] [-4.74475331e-10 8.21815380e-10 5.97600752e-10] [ 9.48950661e-10 4.18945863e-28 5.97600752e-10] [-4.74475331e-10 -8.21815380e-10 5.97600752e-10] [ 3.41893391e-26 1.87143233e-10 1.76480004e-09] [-1.62070794e-10 -9.35716163e-11 1.76480004e-09] [ 1.62070794e-10 -9.35716163e-11 1.76480004e-09] [ 5.02591233e-26 -1.87143233e-10 1.76480004e-09] [ 1.62070794e-10 9.35716163e-11 1.76480004e-09] [-1.62070794e-10 9.35716163e-11 1.76480004e-09] [ 1.62070794e-10 9.35716163e-11 -1.76480004e-09] [-4.71140361e-26 -1.87143233e-10 -1.76480004e-09] [-1.62070794e-10 9.35716163e-11 -1.76480004e-09] [-1.62070794e-10 -9.35716163e-11 -1.76480004e-09] [-5.02591233e-26 1.87143233e-10 -1.76480004e-09] [ 1.62070794e-10 -9.35716163e-11 -1.76480004e-09]] stress = [ 2.15326130e-11 2.15326130e-11 1.35825561e-11 -1.45418027e-33 -2.64982325e-48 -3.66039001e-27] energy per atom = -4.546308419774055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0