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: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== 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 15:26:54 -72.099839 0.540202 BFGS: 1 15:26:54 -72.143873 0.348447 BFGS: 2 15:26:54 -72.172823 0.336550 BFGS: 3 15:26:54 -72.178728 0.343802 BFGS: 4 15:26:54 -72.202207 0.345465 BFGS: 5 15:26:54 -72.214622 0.317791 BFGS: 6 15:26:54 -72.227287 0.260595 BFGS: 7 15:26:55 -72.235934 0.212924 BFGS: 8 15:26:55 -72.247024 0.195678 BFGS: 9 15:26:55 -72.255740 0.176418 BFGS: 10 15:26:55 -72.262940 0.176157 BFGS: 11 15:26:55 -72.267623 0.106384 BFGS: 12 15:26:55 -72.270254 0.093898 BFGS: 13 15:26:55 -72.272388 0.108835 BFGS: 14 15:26:55 -72.274846 0.122683 BFGS: 15 15:26:55 -72.277109 0.125196 BFGS: 16 15:26:55 -72.278605 0.115227 BFGS: 17 15:26:55 -72.279368 0.102180 BFGS: 18 15:26:55 -72.279924 0.090355 BFGS: 19 15:26:55 -72.280727 0.074392 BFGS: 20 15:26:55 -72.281875 0.082119 BFGS: 21 15:26:55 -72.283309 0.082341 BFGS: 22 15:26:55 -72.284737 0.059724 BFGS: 23 15:26:55 -72.285791 0.071608 BFGS: 24 15:26:55 -72.286333 0.070381 BFGS: 25 15:26:55 -72.286617 0.063803 BFGS: 26 15:26:55 -72.286888 0.055383 BFGS: 27 15:26:55 -72.287312 0.046644 BFGS: 28 15:26:55 -72.288030 0.067194 BFGS: 29 15:26:55 -72.289014 0.065427 BFGS: 30 15:26:55 -72.289891 0.055490 BFGS: 31 15:26:55 -72.290355 0.034366 BFGS: 32 15:26:55 -72.290561 0.029386 BFGS: 33 15:26:55 -72.290713 0.028633 BFGS: 34 15:26:55 -72.290856 0.029142 BFGS: 35 15:26:55 -72.290992 0.032016 BFGS: 36 15:26:55 -72.291169 0.035122 BFGS: 37 15:26:55 -72.291486 0.053244 BFGS: 38 15:26:55 -72.292084 0.077819 BFGS: 39 15:26:55 -72.292967 0.084339 BFGS: 40 15:26:55 -72.293731 0.055693 BFGS: 41 15:26:55 -72.294054 0.015714 BFGS: 42 15:26:55 -72.294104 0.005656 BFGS: 43 15:26:55 -72.294107 0.001956 BFGS: 44 15:26:55 -72.294107 0.000494 BFGS: 45 15:26:55 -72.294107 0.000116 BFGS: 46 15:26:55 -72.294107 0.000022 BFGS: 47 15:26:55 -72.294107 0.000008 BFGS: 48 15:26:55 -72.294107 0.000003 BFGS: 49 15:26:55 -72.294107 0.000000 BFGS: 50 15:26:55 -72.294107 0.000000 BFGS: 51 15:26:55 -72.294107 0.000000 BFGS: 52 15:26:55 -72.294107 0.000000 Minimization converged after 52 steps. Maximum force component: 3.771167283219044e-09 eV/Angstrom Maximum stress component: 3.8829492861239555e-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'] basis = [[9.43425453e-01 0.00000000e+00 8.69259908e-01] [5.65745474e-02 0.00000000e+00 1.30740092e-01] [4.43425453e-01 5.00000000e-01 8.69259908e-01] [5.56574547e-01 5.00000000e-01 1.30740092e-01] [4.42580337e-01 0.00000000e+00 6.54681276e-01] [5.57419663e-01 4.18623564e-34 3.45318724e-01] [9.42580337e-01 5.00000000e-01 6.54681276e-01] [5.74196632e-02 5.00000000e-01 3.45318724e-01] [7.89485402e-01 0.00000000e+00 4.78567088e-02] [2.10514598e-01 0.00000000e+00 9.52143291e-01] [2.89485402e-01 5.00000000e-01 4.78567088e-02] [7.10514598e-01 5.00000000e-01 9.52143291e-01] [2.74231300e-01 0.00000000e+00 5.87040097e-01] [7.25768700e-01 6.15622888e-34 4.12959903e-01] [7.74231300e-01 5.00000000e-01 5.87040097e-01] [2.25768700e-01 5.00000000e-01 4.12959903e-01]] cellpar = Cell([[13.9042800752657, -8.274544441118246e-19, -0.2840788497935398], [-2.747850410613607e-19, 3.910531071161622, 1.152139075451813e-18], [0.6267863259707821, 1.7155372640118593e-18, 6.15005595708584]]) forces = [[-4.37030521e-10 -7.66843123e-29 -3.52130480e-10] [ 4.37030521e-10 7.66843123e-29 3.52130480e-10] [-4.37030521e-10 -7.66843123e-29 -3.52130480e-10] [ 4.37030521e-10 7.66843123e-29 3.52130480e-10] [-3.77116728e-09 5.80821307e-28 1.33011444e-09] [ 3.77116728e-09 -5.80821307e-28 -1.33011444e-09] [-3.77116728e-09 5.80821307e-28 1.33011444e-09] [ 3.77116728e-09 -5.80821307e-28 -1.33011444e-09] [ 3.93293943e-10 -2.40615824e-28 -7.71733507e-10] [-3.93293943e-10 2.40615824e-28 7.71733507e-10] [ 3.93293943e-10 -2.40615824e-28 -7.71733507e-10] [-3.93293943e-10 2.40615824e-28 7.71733507e-10] [ 6.05889318e-10 5.27282357e-29 2.99783867e-10] [-6.05889318e-10 -5.27282357e-29 -2.99783867e-10] [ 6.05889318e-10 5.27282357e-29 2.99783867e-10] [-6.05889318e-10 -5.27282357e-29 -2.99783867e-10]] stress = [ 1.60846417e-11 -3.54559622e-11 -2.53639573e-11 -2.25899258e-27 3.88294929e-11 1.83410263e-27] energy per atom = -4.518381716454634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0