element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 09:35:57 -102.146340 0.458811 BFGS: 1 09:35:57 -102.180061 0.360119 BFGS: 2 09:35:57 -102.245464 0.233995 BFGS: 3 09:35:57 -102.251926 0.232666 BFGS: 4 09:35:57 -102.273723 0.225950 BFGS: 5 09:35:57 -102.283423 0.217438 BFGS: 6 09:35:57 -102.295991 0.194665 BFGS: 7 09:35:57 -102.308482 0.192295 BFGS: 8 09:35:57 -102.318286 0.167981 BFGS: 9 09:35:58 -102.322959 0.141211 BFGS: 10 09:35:58 -102.326306 0.118260 BFGS: 11 09:35:58 -102.331269 0.104571 BFGS: 12 09:35:58 -102.341521 0.148885 BFGS: 13 09:35:58 -102.353406 0.160147 BFGS: 14 09:35:58 -102.364603 0.137661 BFGS: 15 09:35:58 -102.373653 0.105604 BFGS: 16 09:35:58 -102.377809 0.127944 BFGS: 17 09:35:58 -102.378654 0.132436 BFGS: 18 09:35:58 -102.380425 0.139470 BFGS: 19 09:35:58 -102.382041 0.141620 BFGS: 20 09:35:58 -102.385608 0.138447 BFGS: 21 09:35:58 -102.389402 0.126099 BFGS: 22 09:35:58 -102.393066 0.107873 BFGS: 23 09:35:58 -102.396589 0.084814 BFGS: 24 09:35:58 -102.399720 0.061966 BFGS: 25 09:35:58 -102.401443 0.090438 BFGS: 26 09:35:58 -102.402186 0.039467 BFGS: 27 09:35:58 -102.402813 0.013505 BFGS: 28 09:35:58 -102.402953 0.006310 BFGS: 29 09:35:58 -102.402885 0.025747 BFGS: 30 09:35:58 -102.402973 0.000760 BFGS: 31 09:35:58 -102.402973 0.000088 BFGS: 32 09:35:58 -102.402973 0.000017 BFGS: 33 09:35:58 -102.402973 0.000003 BFGS: 34 09:35:58 -102.402973 0.000000 BFGS: 35 09:35:58 -102.402973 0.000000 BFGS: 36 09:35:58 -102.402973 0.000000 BFGS: 37 09:35:58 -102.402973 0.000000 Minimization converged after 37 steps. Maximum force component: 8.150934149578478e-09 eV/Angstrom Maximum stress component: 2.001742144701298e-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'] basis = [[1.77200539e-31 3.32544541e-31 2.73396871e-01] [6.66666667e-01 3.33333333e-01 6.06730204e-01] [3.33333333e-01 6.66666667e-01 9.40063537e-01] [1.00000000e+00 1.00000000e+00 7.26603129e-01] [6.66666667e-01 3.33333333e-01 5.99364628e-02] [3.33333333e-01 6.66666667e-01 3.93269796e-01] [7.33789033e-01 7.69555790e-01 2.49892212e-01] [2.30444210e-01 9.64233242e-01 2.49892212e-01] [3.57667577e-02 2.66210967e-01 2.49892212e-01] [4.00455699e-01 1.02889124e-01 5.83225545e-01] [8.97110876e-01 2.97566576e-01 5.83225545e-01] [7.02433424e-01 5.99544301e-01 5.83225545e-01] [6.71223661e-02 4.36222457e-01 9.16558879e-01] [5.63777543e-01 6.30899909e-01 9.16558879e-01] [3.69100091e-01 9.32877634e-01 9.16558879e-01] [2.66210967e-01 2.30444210e-01 7.50107788e-01] [7.69555790e-01 3.57667577e-02 7.50107788e-01] [9.64233242e-01 7.33789033e-01 7.50107788e-01] [9.32877634e-01 5.63777543e-01 8.34411215e-02] [4.36222457e-01 3.69100091e-01 8.34411215e-02] [6.30899909e-01 6.71223661e-02 8.34411215e-02] [5.99544301e-01 8.97110876e-01 4.16774455e-01] [1.02889124e-01 7.02433424e-01 4.16774455e-01] [2.97566576e-01 4.00455699e-01 4.16774455e-01]] cellpar = Cell([[9.587116899249096, 8.220475095084456e-14, -4.7201424355382814e-17], [-4.79355844962462, 8.302686783800779, -2.0053026920670582e-16], [-2.8134259172109484e-17, 4.6318301666098215e-15, 5.485134816973338]]) forces = [[-1.60995959e-26 2.65028603e-24 3.13853610e-09] [-1.60991758e-26 2.65028530e-24 3.13853610e-09] [-1.61002262e-26 2.65028785e-24 3.13853610e-09] [ 1.60991758e-26 -2.65028530e-24 -3.13853610e-09] [ 1.60983355e-26 -2.65028457e-24 -3.13853610e-09] [ 1.60981254e-26 -2.65028421e-24 -3.13853610e-09] [-3.45094930e-09 7.41948154e-09 3.67372059e-09] [-4.69998485e-09 -6.69835053e-09 3.67372059e-09] [ 8.15093415e-09 -7.21131010e-10 3.67372059e-09] [-3.45094930e-09 7.41948154e-09 3.67372059e-09] [-4.69998485e-09 -6.69835053e-09 3.67372059e-09] [ 8.15093415e-09 -7.21131010e-10 3.67372059e-09] [-3.45094930e-09 7.41948154e-09 3.67372059e-09] [-4.69998485e-09 -6.69835053e-09 3.67372059e-09] [ 8.15093415e-09 -7.21131010e-10 3.67372059e-09] [ 3.45094930e-09 -7.41948154e-09 -3.67372059e-09] [ 4.69998485e-09 6.69835053e-09 -3.67372059e-09] [-8.15093415e-09 7.21131010e-10 -3.67372059e-09] [ 3.45094930e-09 -7.41948154e-09 -3.67372059e-09] [ 4.69998485e-09 6.69835053e-09 -3.67372059e-09] [-8.15093415e-09 7.21131010e-10 -3.67372059e-09] [ 3.45094930e-09 -7.41948154e-09 -3.67372059e-09] [ 4.69998485e-09 6.69835053e-09 -3.67372059e-09] [-8.15093415e-09 7.21131010e-10 -3.67372059e-09]] stress = [ 2.00174214e-10 2.00174214e-10 -1.49560058e-10 -2.38395436e-25 -2.23386195e-26 -2.05356887e-26] energy per atom = -4.266790531537485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0