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_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_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 16:06:53 -181.647659 0.392805 BFGS: 1 16:06:53 -181.687316 0.313609 BFGS: 2 16:06:53 -181.729837 0.311116 BFGS: 3 16:06:53 -181.737692 0.305786 BFGS: 4 16:06:53 -181.776198 0.260296 BFGS: 5 16:06:53 -181.788748 0.259144 BFGS: 6 16:06:53 -181.810844 0.251027 BFGS: 7 16:06:53 -181.831394 0.156820 BFGS: 8 16:06:53 -181.850364 0.152616 BFGS: 9 16:06:53 -181.865950 0.147039 BFGS: 10 16:06:53 -181.878458 0.141319 BFGS: 11 16:06:53 -181.887562 0.107059 BFGS: 12 16:06:53 -181.893004 0.091266 BFGS: 13 16:06:54 -181.896640 0.089171 BFGS: 14 16:06:54 -181.899015 0.059921 BFGS: 15 16:06:54 -181.900178 0.043682 BFGS: 16 16:06:54 -181.900477 0.022798 BFGS: 17 16:06:54 -181.900547 0.010916 BFGS: 18 16:06:54 -181.900586 0.006430 BFGS: 19 16:06:54 -181.900609 0.004573 BFGS: 20 16:06:54 -181.900616 0.001838 BFGS: 21 16:06:54 -181.900618 0.001225 BFGS: 22 16:06:54 -181.900618 0.001076 BFGS: 23 16:06:54 -181.900618 0.001027 BFGS: 24 16:06:55 -181.900618 0.000974 BFGS: 25 16:06:55 -181.900618 0.000880 BFGS: 26 16:06:55 -181.900618 0.001446 BFGS: 27 16:06:55 -181.900619 0.001847 BFGS: 28 16:06:55 -181.900619 0.001520 BFGS: 29 16:06:55 -181.900620 0.000617 BFGS: 30 16:06:55 -181.900620 0.000087 BFGS: 31 16:06:55 -181.900620 0.000004 BFGS: 32 16:06:55 -181.900620 0.000001 BFGS: 33 16:06:56 -181.900620 0.000000 BFGS: 34 16:06:56 -181.900620 0.000000 BFGS: 35 16:06:56 -181.900620 0.000000 BFGS: 36 16:06:56 -181.900620 0.000000 Minimization converged after 36 steps. Maximum force component: 5.4931072190900235e-09 eV/Angstrom Maximum stress component: 1.6678533078771354e-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 6.12299565e-01] [6.66666663e-01 3.33333337e-01 6.12299565e-01] [6.66666663e-01 3.33333337e-01 3.87700435e-01] [3.33333330e-01 6.66666670e-01 3.87700435e-01] [7.58311790e-01 3.33333361e-09 1.82958107e-36] [9.99999997e-01 7.58311796e-01 2.47845604e-37] [2.41688204e-01 2.41688210e-01 0.00000000e+00] [2.41688204e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41688210e-01 2.75765031e-36] [7.58311790e-01 7.58311796e-01 5.59138208e-36] [8.68426954e-01 7.36853918e-01 5.00000000e-01] [2.63146082e-01 1.31573046e-01 5.00000000e-01] [8.68426954e-01 1.31573046e-01 5.00000000e-01] [1.31573039e-01 2.63146089e-01 5.00000000e-01] [7.36853911e-01 8.68426961e-01 5.00000000e-01] [1.31573039e-01 8.68426961e-01 5.00000000e-01] [3.82119362e-01 3.33333361e-09 8.14079151e-01] [9.99999997e-01 3.82119368e-01 8.14079151e-01] [6.17880632e-01 6.17880638e-01 8.14079151e-01] [6.17880632e-01 3.33333361e-09 8.14079151e-01] [9.99999997e-01 6.17880638e-01 8.14079151e-01] [3.82119362e-01 3.82119368e-01 8.14079151e-01] [9.99999997e-01 3.82119368e-01 1.85920849e-01] [3.82119362e-01 3.33333361e-09 1.85920849e-01] [6.17880632e-01 6.17880638e-01 1.85920849e-01] [9.99999997e-01 6.17880638e-01 1.85920849e-01] [6.17880632e-01 3.33333361e-09 1.85920849e-01] [3.82119362e-01 3.82119368e-01 1.85920849e-01] [7.91285656e-01 5.82571322e-01 6.86627039e-01] [4.17428678e-01 2.08714344e-01 6.86627039e-01] [7.91285656e-01 2.08714344e-01 6.86627039e-01] [2.08714337e-01 4.17428684e-01 6.86627039e-01] [5.82571316e-01 7.91285663e-01 6.86627039e-01] [2.08714337e-01 7.91285663e-01 6.86627039e-01] [5.82571316e-01 7.91285663e-01 3.13372961e-01] [2.08714337e-01 4.17428684e-01 3.13372961e-01] [2.08714337e-01 7.91285663e-01 3.13372961e-01] [4.17428678e-01 2.08714344e-01 3.13372961e-01] [7.91285656e-01 5.82571322e-01 3.13372961e-01] [7.91285656e-01 2.08714344e-01 3.13372961e-01]] cellpar = Cell([[10.118459987874632, 4.0966486932831365e-18, 2.3401737100766022e-37], [-5.059229993937316, 8.762843396675816, 5.419904023817829e-37], [6.259467515748196e-36, 2.3767872552235055e-36, 10.28946859170754]]) forces = [[ 4.98878594e-31 -2.88027691e-31 5.49310722e-09] [-1.66292865e-31 1.26879774e-45 5.49310722e-09] [-2.49439297e-31 -1.26896605e-45 -5.49310722e-09] [ 6.85958067e-31 -4.68044997e-31 -5.49310722e-09] [ 1.18038927e-10 4.80783059e-29 2.72997665e-48] [-5.90194637e-11 1.02224710e-10 6.32269791e-48] [-5.90194637e-11 -1.02224710e-10 -9.05267455e-48] [-1.18038927e-10 -4.77902782e-29 -2.72997665e-48] [ 5.90194637e-11 -1.02224710e-10 -6.32269791e-48] [ 5.90194637e-11 1.02224710e-10 9.05267455e-48] [ 4.07604912e-27 1.40058436e-09 1.05329260e-46] [-1.21294163e-09 -7.00292178e-10 -8.07172599e-47] [ 1.21294163e-09 -7.00292178e-10 -2.46120004e-47] [-3.14565027e-26 -1.40058436e-09 -1.05329260e-46] [ 1.21294163e-09 7.00292178e-10 8.07172599e-47] [-1.21294163e-09 7.00292178e-10 2.46120004e-47] [ 2.41411967e-10 9.71641167e-29 -3.20544453e-10] [-1.20705984e-10 2.09068896e-10 -3.20544453e-10] [-1.20705984e-10 -2.09068896e-10 -3.20544453e-10] [-2.41411967e-10 -9.77401720e-29 -3.20544453e-10] [ 1.20705984e-10 -2.09068896e-10 -3.20544453e-10] [ 1.20705984e-10 2.09068896e-10 -3.20544453e-10] [-1.20705984e-10 2.09068896e-10 3.20544453e-10] [ 2.41411967e-10 9.71641167e-29 3.20544453e-10] [-1.20705984e-10 -2.09068896e-10 3.20544453e-10] [ 1.20705984e-10 -2.09068896e-10 3.20544453e-10] [-2.41411967e-10 -9.77401720e-29 3.20544453e-10] [ 1.20705984e-10 2.09068896e-10 3.20544453e-10] [ 1.13191064e-26 -1.49022207e-09 1.24392728e-10] [ 1.29057017e-09 7.45111033e-10 1.24392728e-10] [-1.29057017e-09 7.45111033e-10 1.24392728e-10] [ 3.73175629e-26 1.49022207e-09 1.24392728e-10] [-1.29057017e-09 -7.45111033e-10 1.24392728e-10] [ 1.29057017e-09 -7.45111033e-10 1.24392728e-10] [-1.29057017e-09 -7.45111033e-10 -1.24392728e-10] [-1.13191064e-26 1.49022207e-09 -1.24392728e-10] [ 1.29057017e-09 -7.45111033e-10 -1.24392728e-10] [ 1.29057017e-09 7.45111033e-10 -1.24392728e-10] [-3.73175629e-26 -1.49022207e-09 -1.24392728e-10] [-1.29057017e-09 7.45111033e-10 -1.24392728e-10]] stress = [ 1.43460956e-11 1.43460956e-11 -1.66785331e-11 3.64545042e-34 6.31410534e-34 4.95700470e-28] energy per atom = -4.5475154949443475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0