element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:42 -210.129612 0.3036 BFGS: 1 14:21:42 -210.145105 0.2968 BFGS: 2 14:21:42 -210.185094 0.2566 BFGS: 3 14:21:42 -210.189523 0.2506 BFGS: 4 14:21:42 -210.218431 0.2101 BFGS: 5 14:21:42 -210.239942 0.1720 BFGS: 6 14:21:42 -210.259489 0.1667 BFGS: 7 14:21:43 -210.278779 0.1763 BFGS: 8 14:21:43 -210.297406 0.1638 BFGS: 9 14:21:43 -210.313565 0.1251 BFGS: 10 14:21:43 -210.323349 0.0468 BFGS: 11 14:21:43 -210.324353 0.0199 BFGS: 12 14:21:43 -210.324727 0.0093 BFGS: 13 14:21:43 -210.324746 0.0045 BFGS: 14 14:21:43 -210.324752 0.0007 BFGS: 15 14:21:43 -210.324752 0.0001 BFGS: 16 14:21:43 -210.324752 0.0000 BFGS: 17 14:21:43 -210.324752 0.0000 BFGS: 18 14:21:43 -210.324752 0.0000 BFGS: 19 14:21:43 -210.324752 0.0000 Minimization converged after 19 steps. Maximum force component: 7.078101821236113e-09 eV/Angstrom Maximum stress component: 1.3819940522273535e-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', '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 = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.72935627e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83759042e-01 6.83759042e-01 6.83759042e-01] [3.16240958e-01 3.16240958e-01 6.83759042e-01] [3.16240958e-01 6.83759042e-01 3.16240958e-01] [6.83759042e-01 3.16240958e-01 3.16240958e-01] [1.83759042e-01 1.83759042e-01 8.16240958e-01] [8.16240958e-01 8.16240958e-01 8.16240958e-01] [1.83759042e-01 8.16240958e-01 1.83759042e-01] [8.16240958e-01 1.83759042e-01 1.83759042e-01] [3.16240958e-01 3.16240958e-01 3.16240958e-01] [6.83759042e-01 6.83759042e-01 3.16240958e-01] [6.83759042e-01 3.16240958e-01 6.83759042e-01] [3.16240958e-01 6.83759042e-01 6.83759042e-01] [8.16240958e-01 8.16240958e-01 1.83759042e-01] [1.83759042e-01 1.83759042e-01 1.83759042e-01] [8.16240958e-01 1.83759042e-01 8.16240958e-01] [1.83759042e-01 8.16240958e-01 8.16240958e-01] [0.00000000e+00 3.06990098e-01 1.17450830e-01] [0.00000000e+00 6.93009902e-01 1.17450830e-01] [0.00000000e+00 3.06990098e-01 8.82549170e-01] [0.00000000e+00 6.93009902e-01 8.82549170e-01] [1.17450830e-01 0.00000000e+00 3.06990098e-01] [1.17450830e-01 0.00000000e+00 6.93009902e-01] [8.82549170e-01 0.00000000e+00 3.06990098e-01] [8.82549170e-01 0.00000000e+00 6.93009902e-01] [3.06990098e-01 1.17450830e-01 0.00000000e+00] [6.93009902e-01 1.17450830e-01 0.00000000e+00] [3.06990098e-01 8.82549170e-01 0.00000000e+00] [6.93009902e-01 8.82549170e-01 0.00000000e+00] [8.06990098e-01 5.00000000e-01 3.82549170e-01] [1.93009902e-01 5.00000000e-01 3.82549170e-01] [8.06990098e-01 5.00000000e-01 6.17450830e-01] [1.93009902e-01 5.00000000e-01 6.17450830e-01] [5.00000000e-01 6.17450830e-01 1.93009902e-01] [5.00000000e-01 6.17450830e-01 8.06990098e-01] [5.00000000e-01 3.82549170e-01 1.93009902e-01] [5.00000000e-01 3.82549170e-01 8.06990098e-01] [6.17450830e-01 8.06990098e-01 5.00000000e-01] [6.17450830e-01 1.93009902e-01 5.00000000e-01] [3.82549170e-01 8.06990098e-01 5.00000000e-01] [3.82549170e-01 1.93009902e-01 5.00000000e-01]] cellpar = Cell([[10.143506445835134, -2.546222757237184e-32, 1.3719659986953942e-32], [-3.284260894397075e-32, 10.143506445835134, 7.350994735699247e-20], [-1.446391709653851e-32, 7.350994735702699e-20, 10.143506445835134]]) forces = [[ 1.68673504e-64 -5.20951541e-32 -3.77533357e-52] [-3.33408987e-31 5.33975330e-32 3.86971691e-52] [ 1.55996350e-64 -7.92820049e-52 -1.09399824e-31] [-2.74850712e-64 1.39687342e-51 1.92752070e-31] [-6.77237004e-32 1.70000017e-64 -9.16000939e-65] [ 1.51075947e-31 -3.79230808e-64 2.04338671e-64] [ 1.93981708e-09 1.93981708e-09 1.93981708e-09] [-1.93981708e-09 -1.93981708e-09 1.93981708e-09] [-1.93981708e-09 1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 -1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 1.93981708e-09 -1.93981708e-09] [-1.93981708e-09 -1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 -1.93981708e-09 1.93981708e-09] [-1.93981708e-09 1.93981708e-09 1.93981708e-09] [-1.93981708e-09 -1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 -1.93981708e-09 1.93981708e-09] [-1.93981708e-09 1.93981708e-09 1.93981708e-09] [-1.93981708e-09 -1.93981708e-09 1.93981708e-09] [ 1.93981708e-09 1.93981708e-09 1.93981708e-09] [-1.93981708e-09 1.93981708e-09 -1.93981708e-09] [ 1.93981708e-09 -1.93981708e-09 -1.93981708e-09] [ 1.25028370e-31 7.07810182e-09 -5.38667426e-09] [-4.16761233e-32 -7.07810182e-09 -5.38667426e-09] [ 4.16761233e-32 7.07810182e-09 5.38667426e-09] [-4.16761233e-32 -7.07810182e-09 5.38667426e-09] [-5.38667426e-09 5.14200017e-29 7.07810182e-09] [-5.38667426e-09 -5.13366494e-29 -7.07810182e-09] [ 5.38667426e-09 5.13366494e-29 7.07810182e-09] [ 5.38667426e-09 -5.13366494e-29 -7.07810182e-09] [ 7.07810182e-09 -5.38667426e-09 -3.89330148e-29] [-7.07810182e-09 -5.38667426e-09 -3.89121767e-29] [ 7.07810182e-09 5.38667426e-09 3.90788812e-29] [-7.07810182e-09 5.38667426e-09 3.90372051e-29] [ 7.07810182e-09 3.90580431e-29 5.38667426e-09] [-7.07810182e-09 3.91075335e-29 5.38667426e-09] [ 7.07810182e-09 -3.90684622e-29 -5.38667426e-09] [-7.07810182e-09 -3.89955290e-29 -5.38667426e-09] [ 8.33522467e-32 -5.38667426e-09 -7.07810182e-09] [-8.33522466e-32 -5.38667426e-09 7.07810182e-09] [ 1.66704493e-31 5.38667426e-09 -7.07810182e-09] [-2.75338233e-41 5.38667426e-09 7.07810182e-09] [-5.38667426e-09 7.07810182e-09 5.12272496e-29] [-5.38667426e-09 -7.07810182e-09 -5.12585067e-29] [ 5.38667426e-09 7.07810182e-09 5.13405566e-29] [ 5.38667426e-09 -7.07810182e-09 -5.12689257e-29]] stress = [-1.38199405e-10 -1.38199405e-10 -1.38199405e-10 1.02694471e-27 3.19457415e-34 -1.14916301e-51] energy per atom = -4.57227722090949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0