element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:37:16 -71.913448 0.504180 BFGS: 1 09:37:16 -71.936583 0.310328 BFGS: 2 09:37:16 -71.953490 0.125044 BFGS: 3 09:37:16 -71.955291 0.123235 BFGS: 4 09:37:16 -71.960253 0.104574 BFGS: 5 09:37:16 -71.961292 0.096677 BFGS: 6 09:37:16 -71.962814 0.082042 BFGS: 7 09:37:16 -71.964040 0.067081 BFGS: 8 09:37:16 -71.965287 0.063037 BFGS: 9 09:37:16 -71.966173 0.050847 BFGS: 10 09:37:16 -71.967072 0.051297 BFGS: 11 09:37:16 -71.967940 0.061037 BFGS: 12 09:37:16 -71.968621 0.054656 BFGS: 13 09:37:16 -71.969044 0.051758 BFGS: 14 09:37:16 -71.969343 0.047796 BFGS: 15 09:37:16 -71.969591 0.043350 BFGS: 16 09:37:16 -71.969777 0.039052 BFGS: 17 09:37:16 -71.969901 0.035245 BFGS: 18 09:37:16 -71.969998 0.031209 BFGS: 19 09:37:16 -71.970106 0.025527 BFGS: 20 09:37:16 -71.970234 0.032469 BFGS: 21 09:37:16 -71.970357 0.029728 BFGS: 22 09:37:16 -71.970436 0.015939 BFGS: 23 09:37:16 -71.970469 0.009513 BFGS: 24 09:37:16 -71.970484 0.006391 BFGS: 25 09:37:16 -71.970494 0.005907 BFGS: 26 09:37:16 -71.970502 0.005552 BFGS: 27 09:37:16 -71.970506 0.005041 BFGS: 28 09:37:16 -71.970508 0.004683 BFGS: 29 09:37:16 -71.970510 0.004374 BFGS: 30 09:37:16 -71.970513 0.004888 BFGS: 31 09:37:16 -71.970521 0.006964 BFGS: 32 09:37:16 -71.970532 0.007482 BFGS: 33 09:37:16 -71.970541 0.004896 BFGS: 34 09:37:16 -71.970544 0.001489 BFGS: 35 09:37:16 -71.970545 0.000369 BFGS: 36 09:37:16 -71.970545 0.000399 BFGS: 37 09:37:16 -71.970545 0.000421 BFGS: 38 09:37:16 -71.970545 0.000455 BFGS: 39 09:37:16 -71.970545 0.000475 BFGS: 40 09:37:16 -71.970545 0.000467 BFGS: 41 09:37:16 -71.970545 0.000607 BFGS: 42 09:37:16 -71.970545 0.000519 BFGS: 43 09:37:16 -71.970545 0.000227 BFGS: 44 09:37:16 -71.970545 0.000037 BFGS: 45 09:37:16 -71.970545 0.000003 BFGS: 46 09:37:16 -71.970545 0.000001 BFGS: 47 09:37:16 -71.970545 0.000001 BFGS: 48 09:37:16 -71.970545 0.000000 BFGS: 49 09:37:16 -71.970545 0.000000 BFGS: 50 09:37:16 -71.970545 0.000000 BFGS: 51 09:37:16 -71.970545 0.000000 BFGS: 52 09:37:16 -71.970545 0.000000 BFGS: 53 09:37:16 -71.970545 0.000000 BFGS: 54 09:37:16 -71.970545 0.000000 Minimization converged after 54 steps. Maximum force component: 7.089435795359924e-09 eV/Angstrom Maximum stress component: 1.4109675022302946e-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'] basis = [[9.44641669e-01 0.00000000e+00 8.73609050e-01] [5.53583310e-02 0.00000000e+00 1.26390950e-01] [4.44641669e-01 5.00000000e-01 8.73609050e-01] [5.55358331e-01 5.00000000e-01 1.26390950e-01] [4.42178790e-01 0.00000000e+00 6.53119171e-01] [5.57821210e-01 0.00000000e+00 3.46880829e-01] [9.42178790e-01 5.00000000e-01 6.53119171e-01] [5.78212098e-02 5.00000000e-01 3.46880829e-01] [7.86022918e-01 0.00000000e+00 5.59333869e-02] [2.13977082e-01 1.98282642e-34 9.44066613e-01] [2.86022918e-01 5.00000000e-01 5.59333869e-02] [7.13977082e-01 5.00000000e-01 9.44066613e-01] [2.74046514e-01 0.00000000e+00 5.81253230e-01] [7.25953486e-01 0.00000000e+00 4.18746770e-01] [7.74046514e-01 5.00000000e-01 5.81253230e-01] [2.25953486e-01 5.00000000e-01 4.18746770e-01]] cellpar = Cell([[13.81714675983719, 3.4753756579130386e-19, -0.003134885841113456], [9.922988966157523e-20, 3.8852214689420004, 2.1917345829964974e-18], [0.7520724651448245, 3.613301026379597e-18, 6.279345208941361]]) forces = [[-8.90647889e-10 -4.08049906e-27 -7.08943580e-09] [ 8.90647889e-10 4.08049906e-27 7.08943580e-09] [-8.90647889e-10 -4.08049906e-27 -7.08943580e-09] [ 8.90647889e-10 4.08049906e-27 7.08943580e-09] [-7.46423340e-10 3.59619619e-27 6.31565013e-09] [ 7.46423340e-10 -3.59619619e-27 -6.31565013e-09] [-7.46423340e-10 3.59619619e-27 6.31565013e-09] [ 7.46423340e-10 -3.59619619e-27 -6.31565013e-09] [-4.37742730e-09 9.51532826e-29 3.59584508e-10] [ 4.37742730e-09 -9.51532826e-29 -3.59584508e-10] [-4.37742730e-09 9.51532826e-29 3.59584508e-10] [ 4.37742730e-09 -9.51532826e-29 -3.59584508e-10] [-1.19637989e-09 -8.69125759e-28 -1.46554983e-09] [ 1.19637989e-09 8.69125759e-28 1.46554983e-09] [-1.19637989e-09 -8.69125759e-28 -1.46554983e-09] [ 1.19637989e-09 8.69125759e-28 1.46554983e-09]] stress = [-8.16755234e-11 1.41096750e-10 9.55597244e-12 -1.83210942e-30 7.09506098e-11 2.34857385e-30] energy per atom = -4.49815906667683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0