element(s): ['Ca', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1632'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.1632, 0, 0], [0, 7.1632, 0], [0, 0, 7.1632]] ========================================= Step Time Energy fmax BFGS: 0 19:39:14 -25.899866 2.5768 BFGS: 1 19:39:14 -26.183760 2.5640 BFGS: 2 19:39:14 -26.566748 2.5415 BFGS: 3 19:39:14 -26.945895 2.5127 BFGS: 4 19:39:14 -27.320207 2.4769 BFGS: 5 19:39:14 -27.688599 2.4337 BFGS: 6 19:39:14 -28.049891 2.3821 BFGS: 7 19:39:14 -28.402793 2.3217 BFGS: 8 19:39:14 -28.746183 2.2536 BFGS: 9 19:39:14 -29.079647 2.1941 BFGS: 10 19:39:14 -29.402036 2.1024 BFGS: 11 19:39:14 -29.709746 1.9982 BFGS: 12 19:39:14 -30.000816 1.8804 BFGS: 13 19:39:14 -30.273117 1.7477 BFGS: 14 19:39:14 -30.524336 1.5991 BFGS: 15 19:39:14 -30.751961 1.4329 BFGS: 16 19:39:14 -30.953522 1.2523 BFGS: 17 19:39:14 -31.126232 1.0469 BFGS: 18 19:39:14 -31.266478 0.8192 BFGS: 19 19:39:14 -31.370779 0.5673 BFGS: 20 19:39:14 -31.435365 0.2893 BFGS: 21 19:39:14 -31.456144 0.0171 BFGS: 22 19:39:14 -31.456212 0.0008 BFGS: 23 19:39:14 -31.456212 0.0000 BFGS: 24 19:39:14 -31.456212 0.0000 Minimization converged after 24 steps. Maximum force component: 2.514660984003985e-30 eV/Angstrom Maximum stress component: 9.339184573233931e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[6.545888867408418, 5.029146502287638e-32, -1.3742848454137114e-32], [7.91180876475373e-32, 6.545888867408418, -1.9821041116915358e-17], [-1.8732378151750663e-35, -1.9821041116915358e-17, 6.545888867408418]]) forces = [[ 4.03421548e-32 -1.47921234e-31 -2.48776621e-30] [ 3.09289854e-31 5.64790168e-31 -1.49938342e-30] [ 3.96697856e-31 -4.16868933e-31 1.77505481e-30] [-1.34473849e-31 4.23592626e-31 2.51466098e-30] [ 3.36184624e-31 -3.89974163e-31 1.55989665e-30] [-1.14302772e-31 1.34473849e-32 2.51466098e-30] [ 2.68947699e-32 1.54644927e-31 -1.64058096e-30] [ 2.82395084e-31 -2.42052929e-31 -1.60696250e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-9.33918457e-12 -9.33918457e-12 -9.33918457e-12 -5.12263824e-28 -3.59578087e-35 -9.05736141e-52] energy per atom = -2.6213510366321877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0