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_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:18:28 -71.950713 0.6087 BFGS: 1 16:18:28 -71.982073 0.3590 BFGS: 2 16:18:28 -72.001272 0.1969 BFGS: 3 16:18:28 -72.004395 0.2017 BFGS: 4 16:18:28 -72.010734 0.1923 BFGS: 5 16:18:28 -72.013279 0.1715 BFGS: 6 16:18:28 -72.015798 0.1381 BFGS: 7 16:18:28 -72.018073 0.1046 BFGS: 8 16:18:28 -72.020931 0.1071 BFGS: 9 16:18:28 -72.023273 0.0949 BFGS: 10 16:18:28 -72.024829 0.0743 BFGS: 11 16:18:28 -72.025650 0.0685 BFGS: 12 16:18:28 -72.026091 0.0648 BFGS: 13 16:18:28 -72.026414 0.0580 BFGS: 14 16:18:28 -72.026730 0.0503 BFGS: 15 16:18:28 -72.027029 0.0441 BFGS: 16 16:18:28 -72.027299 0.0400 BFGS: 17 16:18:28 -72.027563 0.0366 BFGS: 18 16:18:28 -72.027864 0.0407 BFGS: 19 16:18:28 -72.028185 0.0380 BFGS: 20 16:18:28 -72.028430 0.0255 BFGS: 21 16:18:28 -72.028558 0.0185 BFGS: 22 16:18:28 -72.028624 0.0130 BFGS: 23 16:18:28 -72.028678 0.0149 BFGS: 24 16:18:28 -72.028736 0.0160 BFGS: 25 16:18:28 -72.028796 0.0159 BFGS: 26 16:18:28 -72.028848 0.0135 BFGS: 27 16:18:28 -72.028884 0.0110 BFGS: 28 16:18:28 -72.028904 0.0097 BFGS: 29 16:18:28 -72.028919 0.0105 BFGS: 30 16:18:28 -72.028939 0.0111 BFGS: 31 16:18:28 -72.028977 0.0142 BFGS: 32 16:18:28 -72.029044 0.0200 BFGS: 33 16:18:28 -72.029128 0.0197 BFGS: 34 16:18:28 -72.029185 0.0109 BFGS: 35 16:18:28 -72.029200 0.0027 BFGS: 36 16:18:28 -72.029202 0.0011 BFGS: 37 16:18:28 -72.029202 0.0011 BFGS: 38 16:18:28 -72.029202 0.0011 BFGS: 39 16:18:28 -72.029202 0.0010 BFGS: 40 16:18:28 -72.029202 0.0010 BFGS: 41 16:18:28 -72.029202 0.0016 BFGS: 42 16:18:28 -72.029203 0.0018 BFGS: 43 16:18:28 -72.029203 0.0011 BFGS: 44 16:18:28 -72.029204 0.0003 BFGS: 45 16:18:28 -72.029204 0.0000 BFGS: 46 16:18:28 -72.029204 0.0000 BFGS: 47 16:18:28 -72.029204 0.0000 BFGS: 48 16:18:28 -72.029204 0.0000 BFGS: 49 16:18:28 -72.029204 0.0000 BFGS: 50 16:18:28 -72.029204 0.0000 BFGS: 51 16:18:28 -72.029204 0.0000 Minimization converged after 51 steps. Maximum force component: 4.056603070405393e-09 eV/Angstrom Maximum stress component: 6.813233290957671e-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 = [[9.44550252e-01 4.96822225e-34 8.70865508e-01] [5.54497478e-02 1.49046668e-34 1.29134492e-01] [4.44550252e-01 5.00000000e-01 8.70865508e-01] [5.55449748e-01 5.00000000e-01 1.29134492e-01] [4.41973559e-01 6.95551115e-34 6.54682511e-01] [5.58026441e-01 5.96186670e-34 3.45317489e-01] [9.41973559e-01 5.00000000e-01 6.54682511e-01] [5.80264409e-02 5.00000000e-01 3.45317489e-01] [7.87265698e-01 0.00000000e+00 5.45283232e-02] [2.12734302e-01 8.94280005e-34 9.45471677e-01] [2.87265698e-01 5.00000000e-01 5.45283232e-02] [7.12734302e-01 5.00000000e-01 9.45471677e-01] [2.74695164e-01 6.45868893e-34 5.82335330e-01] [7.25304836e-01 4.96822225e-34 4.17664670e-01] [7.74695164e-01 5.00000000e-01 5.82335330e-01] [2.25304836e-01 5.00000000e-01 4.17664670e-01]] cellpar = Cell([[13.819526688408601, -1.3539108134902527e-18, -0.06256566138469437], [-3.741318375268092e-19, 3.876497158472031, -1.4033437928968024e-18], [0.7251728002433565, -2.3787727739940143e-18, 6.253578744088382]]) forces = [[-1.07568156e-09 -1.23846171e-28 6.26377860e-10] [ 1.07568156e-09 1.23846171e-28 -6.26377860e-10] [-1.07568156e-09 -1.23846171e-28 6.26377860e-10] [ 1.07568156e-09 1.23846171e-28 -6.26377860e-10] [ 3.03311957e-09 1.19398041e-27 -4.05660307e-09] [-3.03311957e-09 -1.19398041e-27 4.05660307e-09] [ 3.03311957e-09 1.19398041e-27 -4.05660307e-09] [-3.03311957e-09 -1.19398041e-27 4.05660307e-09] [ 4.02729944e-11 -2.42281897e-28 6.46010842e-10] [-4.02729944e-11 2.42281897e-28 -6.46010842e-10] [ 4.02729944e-11 -2.42281897e-28 6.46010842e-10] [-4.02729944e-11 2.42281897e-28 -6.46010842e-10] [-1.89926971e-09 -2.06297057e-29 5.69024866e-10] [ 1.89926971e-09 2.06297057e-29 -5.69024866e-10] [-1.89926971e-09 -2.06297057e-29 5.69024866e-10] [ 1.89926971e-09 2.06297057e-29 -5.69024866e-10]] stress = [-2.60382698e-11 1.67348098e-12 6.81323329e-11 -2.43869453e-26 -2.60660372e-11 9.32645864e-27] energy per atom = -4.5018252224868265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0