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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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 15:13:27 -199.035613 0.490941 BFGS: 1 15:13:27 -199.046550 0.488233 BFGS: 2 15:13:27 -199.119990 0.468291 BFGS: 3 15:13:27 -199.187225 0.447708 BFGS: 4 15:13:27 -199.249410 0.425742 BFGS: 5 15:13:27 -199.307207 0.403623 BFGS: 6 15:13:27 -199.361105 0.380543 BFGS: 7 15:13:27 -199.411372 0.356417 BFGS: 8 15:13:27 -199.458159 0.331771 BFGS: 9 15:13:27 -199.501630 0.306283 BFGS: 10 15:13:27 -199.541813 0.279760 BFGS: 11 15:13:27 -199.578716 0.253587 BFGS: 12 15:13:27 -199.612531 0.227483 BFGS: 13 15:13:28 -199.643071 0.198943 BFGS: 14 15:13:28 -199.670219 0.170472 BFGS: 15 15:13:28 -199.693792 0.139528 BFGS: 16 15:13:28 -199.713662 0.108046 BFGS: 17 15:13:28 -199.729501 0.091475 BFGS: 18 15:13:28 -199.741672 0.072539 BFGS: 19 15:13:28 -199.748990 0.048798 BFGS: 20 15:13:28 -199.751210 0.030669 BFGS: 21 15:13:28 -199.751980 0.022515 BFGS: 22 15:13:28 -199.753196 0.006876 BFGS: 23 15:13:28 -199.753297 0.006223 BFGS: 24 15:13:28 -199.753312 0.003414 BFGS: 25 15:13:28 -199.753316 0.001547 BFGS: 26 15:13:29 -199.753318 0.000247 BFGS: 27 15:13:29 -199.753318 0.000118 BFGS: 28 15:13:29 -199.753318 0.000072 BFGS: 29 15:13:29 -199.753318 0.000040 BFGS: 30 15:13:29 -199.753318 0.000010 BFGS: 31 15:13:29 -199.753318 0.000002 BFGS: 32 15:13:29 -199.753318 0.000000 BFGS: 33 15:13:29 -199.753318 0.000000 BFGS: 34 15:13:29 -199.753318 0.000000 Minimization converged after 34 steps. Maximum force component: 8.01291319447514e-10 eV/Angstrom Maximum stress component: 4.867272746409336e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.84259941e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.41028770e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83189502e-01 6.83189502e-01 6.83189502e-01] [3.16810498e-01 3.16810498e-01 6.83189502e-01] [3.16810498e-01 6.83189502e-01 3.16810498e-01] [6.83189502e-01 3.16810498e-01 3.16810498e-01] [1.83189502e-01 1.83189502e-01 8.16810498e-01] [8.16810498e-01 8.16810498e-01 8.16810498e-01] [1.83189502e-01 8.16810498e-01 1.83189502e-01] [8.16810498e-01 1.83189502e-01 1.83189502e-01] [3.16810498e-01 3.16810498e-01 3.16810498e-01] [6.83189502e-01 6.83189502e-01 3.16810498e-01] [6.83189502e-01 3.16810498e-01 6.83189502e-01] [3.16810498e-01 6.83189502e-01 6.83189502e-01] [8.16810498e-01 8.16810498e-01 1.83189502e-01] [1.83189502e-01 1.83189502e-01 1.83189502e-01] [8.16810498e-01 1.83189502e-01 8.16810498e-01] [1.83189502e-01 8.16810498e-01 8.16810498e-01] [0.00000000e+00 3.09113209e-01 1.16611226e-01] [0.00000000e+00 6.90886791e-01 1.16611226e-01] [1.11830597e-37 3.09113209e-01 8.83388774e-01] [0.00000000e+00 6.90886791e-01 8.83388774e-01] [1.16611226e-01 0.00000000e+00 3.09113209e-01] [1.16611226e-01 0.00000000e+00 6.90886791e-01] [8.83388774e-01 0.00000000e+00 3.09113209e-01] [8.83388774e-01 0.00000000e+00 6.90886791e-01] [3.09113209e-01 1.16611226e-01 0.00000000e+00] [6.90886791e-01 1.16611226e-01 0.00000000e+00] [3.09113209e-01 8.83388774e-01 0.00000000e+00] [6.90886791e-01 8.83388774e-01 1.92129971e-35] [8.09113209e-01 5.00000000e-01 3.83388774e-01] [1.90886791e-01 5.00000000e-01 3.83388774e-01] [8.09113209e-01 5.00000000e-01 6.16611226e-01] [1.90886791e-01 5.00000000e-01 6.16611226e-01] [5.00000000e-01 6.16611226e-01 1.90886791e-01] [5.00000000e-01 6.16611226e-01 8.09113209e-01] [5.00000000e-01 3.83388774e-01 1.90886791e-01] [5.00000000e-01 3.83388774e-01 8.09113209e-01] [6.16611226e-01 8.09113209e-01 5.00000000e-01] [6.16611226e-01 1.90886791e-01 5.00000000e-01] [3.83388774e-01 8.09113209e-01 5.00000000e-01] [3.83388774e-01 1.90886791e-01 5.00000000e-01]] cellpar = Cell([[10.024099504495451, -6.979214932042152e-33, -4.2498830020295344e-32], [9.59718768466208e-32, 10.024099504495451, 1.8467184108865437e-18], [4.248568426927837e-32, 1.846718410886463e-18, 10.024099504495451]]) forces = [[-8.23710438e-32 4.11855219e-32 -8.23710438e-32] [ 8.23710438e-32 -4.11855219e-32 2.47113132e-31] [-8.23710438e-32 1.64742088e-31 4.11855219e-32] [-2.10093611e-63 -1.64742088e-31 -1.23556566e-31] [ 8.23710438e-32 3.03500824e-50 1.64742088e-31] [-8.23710438e-32 1.64742088e-31 -1.64742088e-31] [ 4.72490384e-12 4.72490384e-12 4.72490384e-12] [-4.72490384e-12 -4.72490384e-12 4.72490384e-12] [-4.72490384e-12 4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 -4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 4.72490384e-12 -4.72490384e-12] [-4.72490384e-12 -4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 -4.72490384e-12 4.72490384e-12] [-4.72490384e-12 4.72490384e-12 4.72490384e-12] [-4.72490384e-12 -4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 -4.72490384e-12 4.72490384e-12] [-4.72490384e-12 4.72490384e-12 4.72490384e-12] [-4.72490384e-12 -4.72490384e-12 4.72490384e-12] [ 4.72490384e-12 4.72490384e-12 4.72490384e-12] [-4.72490384e-12 4.72490384e-12 -4.72490384e-12] [ 4.72490384e-12 -4.72490384e-12 -4.72490384e-12] [-2.05927610e-31 1.22239568e-10 8.01291319e-10] [ 8.23710438e-32 -1.22239568e-10 8.01291319e-10] [ 2.47113132e-31 1.22239568e-10 -8.01291319e-10] [ 4.11855219e-32 -1.22239568e-10 -8.01291319e-10] [ 8.01291319e-10 2.23963776e-29 1.22239568e-10] [ 8.01291319e-10 -2.23963776e-29 -1.22239568e-10] [-8.01291319e-10 2.28082328e-29 1.22239568e-10] [-8.01291319e-10 -2.22522283e-29 -1.22239568e-10] [ 1.22239568e-10 8.01291319e-10 1.47579000e-28] [-1.22239568e-10 8.01291319e-10 1.47723150e-28] [ 1.22239568e-10 -8.01291319e-10 -1.47290702e-28] [-1.22239568e-10 -8.01291319e-10 -1.47496629e-28] [ 1.22239568e-10 -1.47702557e-28 -8.01291319e-10] [-1.22239568e-10 -1.47537815e-28 -8.01291319e-10] [ 1.22239568e-10 1.47784928e-28 8.01291319e-10] [-1.22239568e-10 1.47620186e-28 8.01291319e-10] [ 7.15356029e-42 8.01291319e-10 -1.22239568e-10] [ 8.23710439e-32 8.01291319e-10 1.22239568e-10] [ 8.23710438e-32 -8.01291319e-10 -1.22239568e-10] [-8.23710439e-32 -8.01291319e-10 1.22239568e-10] [ 8.01291319e-10 1.22239568e-10 2.26846762e-29] [ 8.01291319e-10 -1.22239568e-10 -2.25199341e-29] [-8.01291319e-10 1.22239568e-10 2.23551921e-29] [-8.01291319e-10 -1.22239568e-10 -2.25199341e-29]] stress = [ 4.86727275e-12 4.86727275e-12 4.86727275e-12 3.49889993e-31 -2.45335117e-34 -4.84937810e-53] energy per atom = -4.342463444079017 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0