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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_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 16:38:55 -200.784809 0.890592 BFGS: 1 16:38:55 -200.880327 0.869714 BFGS: 2 16:38:55 -201.076475 0.786559 BFGS: 3 16:38:55 -201.144160 0.725064 BFGS: 4 16:38:55 -201.214632 0.665754 BFGS: 5 16:38:55 -201.292233 0.615991 BFGS: 6 16:38:55 -201.374999 0.570081 BFGS: 7 16:38:55 -201.459446 0.524509 BFGS: 8 16:38:55 -201.543380 0.479654 BFGS: 9 16:38:55 -201.627791 0.437240 BFGS: 10 16:38:55 -201.708947 0.395767 BFGS: 11 16:38:55 -201.785692 0.367596 BFGS: 12 16:38:55 -201.857240 0.340203 BFGS: 13 16:38:55 -201.922567 0.308512 BFGS: 14 16:38:56 -201.980802 0.272604 BFGS: 15 16:38:56 -202.031320 0.232729 BFGS: 16 16:38:56 -202.073321 0.189769 BFGS: 17 16:38:56 -202.105942 0.142727 BFGS: 18 16:38:56 -202.129033 0.094265 BFGS: 19 16:38:56 -202.142010 0.042654 BFGS: 20 16:38:56 -202.144750 0.003764 BFGS: 21 16:38:56 -202.144758 0.002528 BFGS: 22 16:38:56 -202.144764 0.000785 BFGS: 23 16:38:56 -202.144764 0.000423 BFGS: 24 16:38:56 -202.144764 0.000059 BFGS: 25 16:38:56 -202.144764 0.000031 BFGS: 26 16:38:57 -202.144764 0.000001 BFGS: 27 16:38:57 -202.144764 0.000000 BFGS: 28 16:38:57 -202.144764 0.000000 Minimization converged after 28 steps. Maximum force component: 1.0121762818265532e-09 eV/Angstrom Maximum stress component: 3.697551439869171e-12 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 1.92243761e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.53795009e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.62184127e-34 5.00000000e-01 7.50000000e-01] [6.83936904e-01 6.83936904e-01 6.83936904e-01] [3.16063096e-01 3.16063096e-01 6.83936904e-01] [3.16063096e-01 6.83936904e-01 3.16063096e-01] [6.83936904e-01 3.16063096e-01 3.16063096e-01] [1.83936904e-01 1.83936904e-01 8.16063096e-01] [8.16063096e-01 8.16063096e-01 8.16063096e-01] [1.83936904e-01 8.16063096e-01 1.83936904e-01] [8.16063096e-01 1.83936904e-01 1.83936904e-01] [3.16063096e-01 3.16063096e-01 3.16063096e-01] [6.83936904e-01 6.83936904e-01 3.16063096e-01] [6.83936904e-01 3.16063096e-01 6.83936904e-01] [3.16063096e-01 6.83936904e-01 6.83936904e-01] [8.16063096e-01 8.16063096e-01 1.83936904e-01] [1.83936904e-01 1.83936904e-01 1.83936904e-01] [8.16063096e-01 1.83936904e-01 8.16063096e-01] [1.83936904e-01 8.16063096e-01 8.16063096e-01] [0.00000000e+00 3.07137617e-01 1.17846782e-01] [3.46771805e-36 6.92862383e-01 1.17846782e-01] [2.28240633e-36 3.07137617e-01 8.82153218e-01] [0.00000000e+00 6.92862383e-01 8.82153218e-01] [1.17846782e-01 7.68975045e-35 3.07137617e-01] [1.17846782e-01 0.00000000e+00 6.92862383e-01] [8.82153218e-01 1.92243761e-35 3.07137617e-01] [8.82153218e-01 3.84487522e-35 6.92862383e-01] [3.07137617e-01 1.17846782e-01 2.88365642e-35] [6.92862383e-01 1.17846782e-01 2.88365642e-35] [3.07137617e-01 8.82153218e-01 0.00000000e+00] [6.92862383e-01 8.82153218e-01 0.00000000e+00] [8.07137617e-01 5.00000000e-01 3.82153218e-01] [1.92862383e-01 5.00000000e-01 3.82153218e-01] [8.07137617e-01 5.00000000e-01 6.17846782e-01] [1.92862383e-01 5.00000000e-01 6.17846782e-01] [5.00000000e-01 6.17846782e-01 1.92862383e-01] [5.00000000e-01 6.17846782e-01 8.07137617e-01] [5.00000000e-01 3.82153218e-01 1.92862383e-01] [5.00000000e-01 3.82153218e-01 8.07137617e-01] [6.17846782e-01 8.07137617e-01 5.00000000e-01] [6.17846782e-01 1.92862383e-01 5.00000000e-01] [3.82153218e-01 8.07137617e-01 5.00000000e-01] [3.82153218e-01 1.92862383e-01 5.00000000e-01]] cellpar = Cell([[10.018166166435664, -1.7660293969274893e-31, 5.127825124459263e-32], [-6.240085988147516e-32, 10.018166166435664, -3.733464521889621e-18], [-8.353811731616092e-32, -3.7334645218895595e-18, 10.018166166435664]]) forces = [[-6.86457863e-64 -3.06790021e-50 8.23222878e-32] [ 3.08708579e-32 -6.13580042e-50 1.64644576e-31] [ 1.23483432e-31 2.88128007e-31 -1.07376507e-49] [-2.88128007e-31 8.23222878e-32 -3.06790021e-50] [-3.51498143e-63 1.23483432e-31 3.29289151e-31] [-8.23222878e-32 8.23222878e-32 2.05805720e-32] [ 5.82359346e-10 5.82359346e-10 5.82359346e-10] [-5.82359346e-10 -5.82359346e-10 5.82359346e-10] [-5.82359346e-10 5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 -5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 5.82359346e-10 -5.82359346e-10] [-5.82359346e-10 -5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 -5.82359346e-10 5.82359346e-10] [-5.82359346e-10 5.82359346e-10 5.82359346e-10] [-5.82359346e-10 -5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 -5.82359346e-10 5.82359346e-10] [-5.82359346e-10 5.82359346e-10 5.82359346e-10] [-5.82359346e-10 -5.82359346e-10 5.82359346e-10] [ 5.82359346e-10 5.82359346e-10 5.82359346e-10] [-5.82359346e-10 5.82359346e-10 -5.82359346e-10] [ 5.82359346e-10 -5.82359346e-10 -5.82359346e-10] [ 1.00435697e-41 -2.57413900e-10 -1.01217628e-09] [ 4.11611439e-32 2.57413900e-10 -1.01217628e-09] [-4.11611439e-32 -2.57413900e-10 1.01217628e-09] [ 1.02902860e-32 2.57413900e-10 1.01217628e-09] [-1.01217628e-09 9.59302979e-29 -2.57413900e-10] [-1.01217628e-09 -9.59097173e-29 2.57413900e-10] [ 1.01217628e-09 9.59097173e-29 -2.57413900e-10] [ 1.01217628e-09 -9.59302979e-29 2.57413900e-10] [-2.57413900e-10 -1.01217628e-09 3.77135151e-28] [ 2.57413900e-10 -1.01217628e-09 3.77268925e-28] [-2.57413900e-10 1.01217628e-09 -3.77268925e-28] [ 2.57413900e-10 1.01217628e-09 -3.77145441e-28] [-2.57413900e-10 -3.77207183e-28 1.01217628e-09] [ 2.57413900e-10 -3.77207183e-28 1.01217628e-09] [-2.57413900e-10 3.77207183e-28 -1.01217628e-09] [ 2.57413900e-10 3.77207183e-28 -1.01217628e-09] [ 4.15812605e-42 -1.01217628e-09 2.57413900e-10] [ 8.45110188e-42 -1.01217628e-09 -2.57413900e-10] [-8.45110188e-42 1.01217628e-09 2.57413900e-10] [-4.15812605e-42 1.01217628e-09 -2.57413900e-10] [-1.01217628e-09 -2.57413900e-10 9.59302979e-29] [-1.01217628e-09 2.57413900e-10 -9.59302979e-29] [ 1.01217628e-09 -2.57413900e-10 9.59302979e-29] [ 1.01217628e-09 2.57413900e-10 -9.59302979e-29]] stress = [-3.69755144e-12 -3.69755144e-12 -3.69755144e-12 -2.83486938e-28 1.63750538e-34 8.71712936e-51] energy per atom = -4.39445140147632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0