element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:41 -255.616719 0.5613 BFGS: 1 15:35:41 -255.722361 0.4064 BFGS: 2 15:35:41 -255.836285 0.2750 BFGS: 3 15:35:41 -255.888290 0.3740 BFGS: 4 15:35:41 -256.025575 0.5328 BFGS: 5 15:35:41 -256.113967 0.4182 BFGS: 6 15:35:41 -256.159896 0.2334 BFGS: 7 15:35:41 -256.174251 0.2248 BFGS: 8 15:35:41 -256.184312 0.2160 BFGS: 9 15:35:41 -256.191378 0.2078 BFGS: 10 15:35:41 -256.198508 0.1980 BFGS: 11 15:35:41 -256.206834 0.1850 BFGS: 12 15:35:41 -256.218986 0.1800 BFGS: 13 15:35:41 -256.233259 0.1763 BFGS: 14 15:35:42 -256.247736 0.1385 BFGS: 15 15:35:42 -256.261583 0.1340 BFGS: 16 15:35:42 -256.273300 0.1059 BFGS: 17 15:35:42 -256.280756 0.0754 BFGS: 18 15:35:42 -256.283453 0.0654 BFGS: 19 15:35:42 -256.285756 0.0438 BFGS: 20 15:35:42 -256.286646 0.0360 BFGS: 21 15:35:42 -256.287230 0.0299 BFGS: 22 15:35:42 -256.287459 0.0193 BFGS: 23 15:35:42 -256.287545 0.0137 BFGS: 24 15:35:42 -256.287577 0.0141 BFGS: 25 15:35:42 -256.287594 0.0137 BFGS: 26 15:35:42 -256.287604 0.0132 BFGS: 27 15:35:42 -256.287615 0.0126 BFGS: 28 15:35:42 -256.287635 0.0118 BFGS: 29 15:35:42 -256.287675 0.0107 BFGS: 30 15:35:42 -256.287747 0.0119 BFGS: 31 15:35:42 -256.287840 0.0146 BFGS: 32 15:35:42 -256.287913 0.0151 BFGS: 33 15:35:42 -256.287952 0.0120 BFGS: 34 15:35:42 -256.287981 0.0148 BFGS: 35 15:35:42 -256.288023 0.0155 BFGS: 36 15:35:42 -256.288078 0.0126 BFGS: 37 15:35:42 -256.288128 0.0072 BFGS: 38 15:35:42 -256.288154 0.0052 BFGS: 39 15:35:42 -256.288167 0.0035 BFGS: 40 15:35:42 -256.288176 0.0030 BFGS: 41 15:35:42 -256.288184 0.0027 BFGS: 42 15:35:42 -256.288189 0.0024 BFGS: 43 15:35:42 -256.288191 0.0012 BFGS: 44 15:35:42 -256.288192 0.0006 BFGS: 45 15:35:42 -256.288192 0.0002 BFGS: 46 15:35:42 -256.288192 0.0001 BFGS: 47 15:35:42 -256.288192 0.0001 BFGS: 48 15:35:42 -256.288192 0.0000 BFGS: 49 15:35:42 -256.288192 0.0000 BFGS: 50 15:35:42 -256.288192 0.0000 BFGS: 51 15:35:42 -256.288192 0.0000 BFGS: 52 15:35:42 -256.288192 0.0000 BFGS: 53 15:35:42 -256.288192 0.0000 BFGS: 54 15:35:42 -256.288192 0.0000 BFGS: 55 15:35:42 -256.288192 0.0000 Minimization converged after 55 steps. Maximum force component: 3.15837343061683e-09 eV/Angstrom Maximum stress component: 6.281944922246493e-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', '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 4.28749759e-01] [6.66666663e-01 3.33333337e-01 5.71250241e-01] [3.33333330e-01 6.66666670e-01 5.72142547e-01] [6.66666663e-01 3.33333337e-01 4.27857453e-01] [1.33488135e-01 8.66511865e-01 5.00209002e-01] [1.33488135e-01 2.66976280e-01 5.00209002e-01] [7.33023720e-01 8.66511865e-01 5.00209002e-01] [8.66511858e-01 1.33488142e-01 4.99790998e-01] [2.66976273e-01 1.33488142e-01 4.99790998e-01] [8.66511858e-01 7.33023727e-01 4.99790998e-01] [2.08938307e-01 7.91061693e-01 6.19300908e-01] [2.08938307e-01 4.17876624e-01 6.19300908e-01] [5.82123376e-01 7.91061693e-01 6.19300908e-01] [7.91061686e-01 2.08938314e-01 3.80699092e-01] [4.17876617e-01 2.08938314e-01 3.80699092e-01] [7.91061686e-01 5.82123383e-01 3.80699092e-01] [2.09133491e-01 7.90866509e-01 3.81359341e-01] [2.09133491e-01 4.18266992e-01 3.81359341e-01] [5.81733008e-01 7.90866509e-01 3.81359341e-01] [7.90866502e-01 2.09133498e-01 6.18640659e-01] [4.18266986e-01 2.09133498e-01 6.18640659e-01] [7.90866502e-01 5.81733014e-01 6.18640659e-01] [6.19750027e-01 9.99305217e-01 3.01473097e-01] [6.94782819e-04 6.20444820e-01 3.01473097e-01] [3.79555180e-01 3.80249973e-01 3.01473097e-01] [9.99305211e-01 6.19750034e-01 6.98526903e-01] [6.20444813e-01 6.94789486e-04 6.98526903e-01] [3.80249966e-01 3.79555187e-01 6.98526903e-01] [3.80249966e-01 6.94789486e-04 6.98526903e-01] [9.99305211e-01 3.79555187e-01 6.98526903e-01] [6.20444813e-01 6.19750034e-01 6.98526903e-01] [6.94782819e-04 3.80249973e-01 3.01473097e-01] [3.79555180e-01 9.99305217e-01 3.01473097e-01] [6.19750027e-01 6.20444820e-01 3.01473097e-01] [7.54237637e-01 7.55801168e-01 1.79598923e-01] [2.44198832e-01 9.98436479e-01 1.79598923e-01] [1.56352097e-03 2.45762363e-01 1.79598923e-01] [7.55801161e-01 7.54237643e-01 8.20401077e-01] [9.98436472e-01 2.44198839e-01 8.20401077e-01] [2.45762357e-01 1.56352764e-03 8.20401077e-01] [2.45762357e-01 2.44198839e-01 8.20401077e-01] [7.55801161e-01 1.56352764e-03 8.20401077e-01] [9.98436472e-01 7.54237643e-01 8.20401077e-01] [2.44198832e-01 2.45762363e-01 1.79598923e-01] [1.56352097e-03 7.55801168e-01 1.79598923e-01] [7.54237637e-01 9.98436479e-01 1.79598923e-01] [5.81182419e-01 9.13856209e-01 6.03051882e-02] [8.61437915e-02 6.67326221e-01 6.03051882e-02] [3.32673779e-01 4.18817581e-01 6.03051882e-02] [9.13856202e-01 5.81182426e-01 9.39694812e-01] [6.67326214e-01 8.61437982e-02 9.39694812e-01] [4.18817574e-01 3.32673786e-01 9.39694812e-01] [4.18817574e-01 8.61437982e-02 9.39694812e-01] [9.13856202e-01 3.32673786e-01 9.39694812e-01] [6.67326214e-01 5.81182426e-01 9.39694812e-01] [8.61437915e-02 4.18817581e-01 6.03051882e-02] [3.32673779e-01 9.13856209e-01 6.03051882e-02] [5.81182419e-01 6.67326221e-01 6.03051882e-02]] cellpar = Cell([[10.107886505803828, -3.582647527873208e-18, -1.0978176737430048e-37], [-5.053943252901914, 8.753686492596037, 5.251947712579001e-39], [-7.475486980899455e-38, 3.7392944663128915e-36, 16.191128154706476]]) forces = [[-1.66119094e-31 -2.87726710e-31 -1.31182443e-09] [-6.05672831e-48 3.02962077e-46 1.31182443e-09] [-7.02922832e-48 3.51607255e-46 1.52245783e-09] [-8.30595469e-32 1.43863355e-31 -1.52245783e-09] [-7.09570760e-11 4.09670869e-11 -1.04486668e-09] [ 2.47465453e-29 -8.19341739e-11 -1.04486668e-09] [ 7.09570760e-11 4.09670869e-11 -1.04486668e-09] [ 7.09570760e-11 -4.09670869e-11 1.04486668e-09] [-7.09570760e-11 -4.09670869e-11 1.04486668e-09] [-1.12467065e-26 8.19341739e-11 1.04486668e-09] [-2.31474380e-09 1.33641796e-09 1.11866453e-09] [-7.63962675e-26 -2.67283591e-09 1.11866453e-09] [ 2.31474380e-09 1.33641796e-09 1.11866453e-09] [ 2.31474380e-09 -1.33641796e-09 -1.11866453e-09] [-2.31474380e-09 -1.33641796e-09 -1.11866453e-09] [ 7.63962675e-26 2.67283591e-09 -1.11866453e-09] [ 1.25602895e-09 -7.25168655e-10 -1.86762966e-09] [ 3.63808641e-26 1.45033731e-09 -1.86762966e-09] [-1.25602895e-09 -7.25168655e-10 -1.86762966e-09] [-1.25602895e-09 7.25168655e-10 1.86762966e-09] [ 1.25602895e-09 7.25168655e-10 1.86762966e-09] [-3.63808641e-26 -1.45033731e-09 1.86762966e-09] [-1.34762707e-09 3.69205910e-10 1.92926533e-09] [ 3.54071838e-10 -1.35168223e-09 1.92926533e-09] [ 9.93555232e-10 9.82476322e-10 1.92926533e-09] [ 9.93555232e-10 -9.82476322e-10 -1.92926533e-09] [-1.34762707e-09 -3.69205910e-10 -1.92926533e-09] [ 3.54071838e-10 1.35168223e-09 -1.92926533e-09] [ 1.34762707e-09 -3.69205910e-10 -1.92926533e-09] [-3.54071838e-10 1.35168223e-09 -1.92926533e-09] [-9.93555232e-10 -9.82476322e-10 -1.92926533e-09] [-9.93555232e-10 9.82476322e-10 1.92926533e-09] [ 1.34762707e-09 3.69205910e-10 1.92926533e-09] [-3.54071838e-10 -1.35168223e-09 1.92926533e-09] [ 4.44399161e-10 1.96864029e-09 7.68035681e-10] [-1.92709208e-09 -5.99459182e-10 7.68035681e-10] [ 1.48269292e-09 -1.36918111e-09 7.68035681e-10] [ 1.48269292e-09 1.36918111e-09 -7.68035681e-10] [ 4.44399161e-10 -1.96864029e-09 -7.68035681e-10] [-1.92709208e-09 5.99459182e-10 -7.68035681e-10] [-4.44399161e-10 -1.96864029e-09 -7.68035681e-10] [ 1.92709208e-09 5.99459182e-10 -7.68035681e-10] [-1.48269292e-09 1.36918111e-09 -7.68035681e-10] [-1.48269292e-09 -1.36918111e-09 7.68035681e-10] [-4.44399161e-10 1.96864029e-09 7.68035681e-10] [ 1.92709208e-09 -5.99459182e-10 7.68035681e-10] [-1.83846369e-09 -2.58553799e-09 -1.10633922e-09] [ 3.15837343e-09 -2.99387267e-10 -1.10633922e-09] [-1.31990974e-09 2.88492526e-09 -1.10633922e-09] [-1.31990974e-09 -2.88492526e-09 1.10633922e-09] [-1.83846369e-09 2.58553799e-09 1.10633922e-09] [ 3.15837343e-09 2.99387267e-10 1.10633922e-09] [ 1.83846369e-09 2.58553799e-09 1.10633922e-09] [-3.15837343e-09 2.99387267e-10 1.10633922e-09] [ 1.31990974e-09 -2.88492526e-09 1.10633922e-09] [ 1.31990974e-09 2.88492526e-09 -1.10633922e-09] [ 1.83846369e-09 -2.58553799e-09 -1.10633922e-09] [-3.15837343e-09 -2.99387267e-10 -1.10633922e-09]] stress = [-2.82825978e-11 -2.82825978e-11 -6.28194492e-11 1.85528691e-33 -3.21345119e-33 3.03175304e-27] energy per atom = -4.418761932205218 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0