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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 16:39:20 -212.281522 0.334461 BFGS: 1 16:39:21 -212.295290 0.332641 BFGS: 2 16:39:21 -212.324298 0.321527 BFGS: 3 16:39:21 -212.334221 0.313908 BFGS: 4 16:39:21 -212.365997 0.284811 BFGS: 5 16:39:22 -212.394585 0.253694 BFGS: 6 16:39:22 -212.422492 0.220534 BFGS: 7 16:39:22 -212.449490 0.185268 BFGS: 8 16:39:22 -212.474650 0.170718 BFGS: 9 16:39:22 -212.496985 0.169093 BFGS: 10 16:39:22 -212.515677 0.148925 BFGS: 11 16:39:22 -212.529932 0.105481 BFGS: 12 16:39:22 -212.536919 0.064836 BFGS: 13 16:39:22 -212.539625 0.035165 BFGS: 14 16:39:22 -212.540476 0.012596 BFGS: 15 16:39:22 -212.540554 0.006450 BFGS: 16 16:39:22 -212.540570 0.002310 BFGS: 17 16:39:22 -212.540574 0.000589 BFGS: 18 16:39:22 -212.540574 0.000092 BFGS: 19 16:39:23 -212.540574 0.000011 BFGS: 20 16:39:23 -212.540574 0.000003 BFGS: 21 16:39:23 -212.540574 0.000001 BFGS: 22 16:39:23 -212.540574 0.000000 BFGS: 23 16:39:23 -212.540574 0.000000 Minimization converged after 23 steps. Maximum force component: 7.4956714553436e-09 eV/Angstrom Maximum stress component: 4.809294267189893e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 8.55956072e-35 5.00000000e-01] [7.50000000e-01 7.60849841e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.23084266e-35] [5.00000000e-01 7.50000000e-01 5.70637381e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.58276645e-36 5.00000000e-01 7.50000000e-01] [6.83043163e-01 6.83043163e-01 6.83043163e-01] [3.16956837e-01 3.16956837e-01 6.83043163e-01] [3.16956837e-01 6.83043163e-01 3.16956837e-01] [6.83043163e-01 3.16956837e-01 3.16956837e-01] [1.83043163e-01 1.83043163e-01 8.16956837e-01] [8.16956837e-01 8.16956837e-01 8.16956837e-01] [1.83043163e-01 8.16956837e-01 1.83043163e-01] [8.16956837e-01 1.83043163e-01 1.83043163e-01] [3.16956837e-01 3.16956837e-01 3.16956837e-01] [6.83043163e-01 6.83043163e-01 3.16956837e-01] [6.83043163e-01 3.16956837e-01 6.83043163e-01] [3.16956837e-01 6.83043163e-01 6.83043163e-01] [8.16956837e-01 8.16956837e-01 1.83043163e-01] [1.83043163e-01 1.83043163e-01 1.83043163e-01] [8.16956837e-01 1.83043163e-01 8.16956837e-01] [1.83043163e-01 8.16956837e-01 8.16956837e-01] [0.00000000e+00 3.08906428e-01 1.16840289e-01] [1.54229450e-36 6.91093572e-01 1.16840289e-01] [0.00000000e+00 3.08906428e-01 8.83159711e-01] [0.00000000e+00 6.91093572e-01 8.83159711e-01] [1.16840289e-01 4.75531151e-35 3.08906428e-01] [1.16840289e-01 0.00000000e+00 6.91093572e-01] [8.83159711e-01 4.27978036e-35 3.08906428e-01] [8.83159711e-01 0.00000000e+00 6.91093572e-01] [3.08906428e-01 1.16840289e-01 0.00000000e+00] [6.91093572e-01 1.16840289e-01 0.00000000e+00] [3.08906428e-01 8.83159711e-01 0.00000000e+00] [6.91093572e-01 8.83159711e-01 1.90212460e-35] [8.08906428e-01 5.00000000e-01 3.83159711e-01] [1.91093572e-01 5.00000000e-01 3.83159711e-01] [8.08906428e-01 5.00000000e-01 6.16840289e-01] [1.91093572e-01 5.00000000e-01 6.16840289e-01] [5.00000000e-01 6.16840289e-01 1.91093572e-01] [5.00000000e-01 6.16840289e-01 8.08906428e-01] [5.00000000e-01 3.83159711e-01 1.91093572e-01] [5.00000000e-01 3.83159711e-01 8.08906428e-01] [6.16840289e-01 8.08906428e-01 5.00000000e-01] [6.16840289e-01 1.91093572e-01 5.00000000e-01] [3.83159711e-01 8.08906428e-01 5.00000000e-01] [3.83159711e-01 1.91093572e-01 5.00000000e-01]] cellpar = Cell([[10.12515132118165, -7.872859776206482e-32, -2.260857308866384e-32], [-5.251631175761149e-32, 10.12515132118165, -1.2832100570481652e-18], [2.6735123890304047e-32, -1.2832100570481711e-18, 10.12515132118165]]) forces = [[ 2.28803897e-31 2.08003543e-32 -2.63613085e-51] [-1.66402834e-31 1.29387319e-63 3.71562905e-64] [-2.08003543e-32 4.99208502e-31 8.32014170e-32] [ 2.08003543e-32 2.08003543e-32 -2.63613085e-51] [ 8.32014170e-32 -1.56002657e-32 4.99208502e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.91086660e-10 -2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 -2.91086660e-10 2.91086660e-10] [-2.91086660e-10 2.91086660e-10 2.91086660e-10] [-2.91086660e-10 -2.91086660e-10 2.91086660e-10] [ 2.91086660e-10 2.91086660e-10 2.91086660e-10] [-2.91086660e-10 2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 -2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 2.91086660e-10 2.91086660e-10] [-2.91086660e-10 -2.91086660e-10 2.91086660e-10] [-2.91086660e-10 2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 -2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 2.91086660e-10 -2.91086660e-10] [-2.91086660e-10 -2.91086660e-10 -2.91086660e-10] [ 2.91086660e-10 -2.91086660e-10 2.91086660e-10] [-2.91086660e-10 2.91086660e-10 2.91086660e-10] [-1.66402834e-31 3.09810230e-09 -7.49567146e-09] [-1.24802126e-31 -3.09810230e-09 -7.49567146e-09] [-4.16007085e-32 3.09810230e-09 7.49567146e-09] [ 3.58610553e-41 -3.09810230e-09 7.49567146e-09] [-7.49567146e-09 -3.92762492e-28 3.09810230e-09] [-7.49567146e-09 3.92637690e-28 -3.09810230e-09] [ 7.49567146e-09 -3.92720891e-28 3.09810230e-09] [ 7.49567146e-09 3.92596089e-28 -3.09810230e-09] [ 3.09810230e-09 -7.49567146e-09 9.49921584e-28] [-3.09810230e-09 -7.49567146e-09 9.50087987e-28] [ 3.09810230e-09 7.49567146e-09 -9.50046386e-28] [-3.09810230e-09 7.49567146e-09 -9.50004786e-28] [ 3.09810230e-09 -9.49879983e-28 7.49567146e-09] [-3.09810230e-09 -9.50046386e-28 7.49567146e-09] [ 3.09810230e-09 9.50212789e-28 -7.49567146e-09] [-3.09810230e-09 9.49879983e-28 -7.49567146e-09] [ 3.06975037e-41 -7.49567146e-09 -3.09810230e-09] [ 8.32014171e-32 -7.49567146e-09 3.09810230e-09] [-1.66402834e-31 7.49567146e-09 -3.09810230e-09] [ 1.66402834e-31 7.49567146e-09 3.09810230e-09] [-7.49567146e-09 3.09810230e-09 -3.92471287e-28] [-7.49567146e-09 -3.09810230e-09 3.92637690e-28] [ 7.49567146e-09 3.09810230e-09 -3.92471287e-28] [ 7.49567146e-09 -3.09810230e-09 3.92471287e-28]] stress = [ 4.80929427e-11 4.80929427e-11 4.80929427e-11 1.22592184e-28 -1.60308353e-34 -2.85362388e-52] energy per atom = -4.620447263588514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0