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 17:38:24 -199.035613 0.490941 BFGS: 1 17:38:24 -199.046550 0.488233 BFGS: 2 17:38:25 -199.119990 0.468291 BFGS: 3 17:38:26 -199.187225 0.447708 BFGS: 4 17:38:27 -199.249410 0.425742 BFGS: 5 17:38:27 -199.307207 0.403623 BFGS: 6 17:38:28 -199.361105 0.380543 BFGS: 7 17:38:28 -199.411372 0.356417 BFGS: 8 17:38:29 -199.458159 0.331771 BFGS: 9 17:38:29 -199.501630 0.306283 BFGS: 10 17:38:29 -199.541813 0.279760 BFGS: 11 17:38:30 -199.578716 0.253587 BFGS: 12 17:38:30 -199.612531 0.227483 BFGS: 13 17:38:30 -199.643071 0.198943 BFGS: 14 17:38:31 -199.670219 0.170472 BFGS: 15 17:38:32 -199.693792 0.139528 BFGS: 16 17:38:32 -199.713662 0.108046 BFGS: 17 17:38:33 -199.729501 0.091475 BFGS: 18 17:38:33 -199.741672 0.072539 BFGS: 19 17:38:34 -199.748990 0.048798 BFGS: 20 17:38:34 -199.751210 0.030669 BFGS: 21 17:38:35 -199.751980 0.022515 BFGS: 22 17:38:35 -199.753196 0.006876 BFGS: 23 17:38:35 -199.753297 0.006223 BFGS: 24 17:38:35 -199.753312 0.003414 BFGS: 25 17:38:35 -199.753316 0.001547 BFGS: 26 17:38:35 -199.753318 0.000247 BFGS: 27 17:38:35 -199.753318 0.000118 BFGS: 28 17:38:35 -199.753318 0.000072 BFGS: 29 17:38:35 -199.753318 0.000040 BFGS: 30 17:38:35 -199.753318 0.000010 BFGS: 31 17:38:36 -199.753318 0.000002 BFGS: 32 17:38:36 -199.753318 0.000000 BFGS: 33 17:38:36 -199.753318 0.000000 BFGS: 34 17:38:37 -199.753318 0.000000 Minimization converged after 34 steps. Maximum force component: 8.012919301243875e-10 eV/Angstrom Maximum stress component: 4.867461040249278e-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] [6.85705038e-39 5.00000000e-01 2.50000000e-01] [1.56736407e-37 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] [2.78529971e-34 3.09113209e-01 8.83388774e-01] [2.56757722e-34 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 7.68519883e-35 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 0.00000000e+00] [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([[10.024099504495453, 6.862560905210584e-32, -1.2428769607995503e-32], [6.967387537449502e-32, 10.024099504495453, 1.0483970928783885e-17], [1.1079871578089116e-32, 1.0483970928783879e-17, 10.024099504495453]]) forces = [[-8.23710438e-32 -5.63917292e-64 1.02130942e-64] [ 5.14819024e-32 8.23710438e-32 -8.23710438e-32] [ 2.05927610e-32 5.14819024e-33 5.38437161e-51] [-6.17782829e-32 4.30749729e-50 4.11855219e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.23710438e-32 -8.23710438e-32 -8.61499458e-50] [ 4.72484249e-12 4.72484249e-12 4.72484249e-12] [-4.72484249e-12 -4.72484249e-12 4.72484249e-12] [-4.72484249e-12 4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 -4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 4.72484249e-12 -4.72484249e-12] [-4.72484249e-12 -4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 -4.72484249e-12 4.72484249e-12] [-4.72484249e-12 4.72484249e-12 4.72484249e-12] [-4.72484249e-12 -4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 -4.72484249e-12 4.72484249e-12] [-4.72484249e-12 4.72484249e-12 4.72484249e-12] [-4.72484249e-12 -4.72484249e-12 4.72484249e-12] [ 4.72484249e-12 4.72484249e-12 4.72484249e-12] [-4.72484249e-12 4.72484249e-12 -4.72484249e-12] [ 4.72484249e-12 -4.72484249e-12 -4.72484249e-12] [-8.23710438e-32 1.22247261e-10 8.01291930e-10] [ 3.59903919e-44 -1.22247261e-10 8.01291930e-10] [-8.23710438e-32 1.22247261e-10 -8.01291930e-10] [-8.23710438e-32 -1.22247261e-10 -8.01291930e-10] [ 8.01291930e-10 1.27608434e-28 1.22247261e-10] [ 8.01291930e-10 -1.27855547e-28 -1.22247261e-10] [-8.01291930e-10 1.28102660e-28 1.22247261e-10] [-8.01291930e-10 -1.27937918e-28 -1.22247261e-10] [ 1.22247261e-10 8.01291930e-10 8.37887723e-28] [-1.22247261e-10 8.01291930e-10 8.38052465e-28] [ 1.22247261e-10 -8.01291930e-10 -8.38052465e-28] [-1.22247261e-10 -8.01291930e-10 -8.38134836e-28] [ 1.22247261e-10 -8.38134836e-28 -8.01291930e-10] [-1.22247261e-10 -8.38114243e-28 -8.01291930e-10] [ 1.22247261e-10 8.38114243e-28 8.01291930e-10] [-1.22247261e-10 8.37970094e-28 8.01291930e-10] [ 5.14819024e-32 8.01291930e-10 -1.22247261e-10] [ 3.08891414e-32 8.01291930e-10 1.22247261e-10] [-1.85334849e-31 -8.01291930e-10 -1.22247261e-10] [ 1.02963805e-31 -8.01291930e-10 1.22247261e-10] [ 8.01291930e-10 1.22247261e-10 1.27917326e-28] [ 8.01291930e-10 -1.22247261e-10 -1.27896733e-28] [-8.01291930e-10 1.22247261e-10 1.27814362e-28] [-8.01291930e-10 -1.22247261e-10 -1.27917326e-28]] stress = [4.86746104e-12 4.86746104e-12 4.86746104e-12 4.29535950e-29 2.04445931e-34 2.05711795e-51] 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