element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 15:40:39 -113.651610 7.196318 BFGS: 1 15:40:39 -115.171325 1.348738 BFGS: 2 15:40:39 -115.333627 0.649933 BFGS: 3 15:40:39 -115.360264 0.670697 BFGS: 4 15:40:39 -115.377500 0.646557 BFGS: 5 15:40:39 -115.429089 0.562876 BFGS: 6 15:40:39 -115.476913 0.476203 BFGS: 7 15:40:39 -115.520766 0.393178 BFGS: 8 15:40:39 -115.559660 0.360267 BFGS: 9 15:40:39 -115.592672 0.307802 BFGS: 10 15:40:39 -115.619097 0.242176 BFGS: 11 15:40:39 -115.638426 0.197677 BFGS: 12 15:40:39 -115.650278 0.176255 BFGS: 13 15:40:39 -115.654366 0.150896 BFGS: 14 15:40:39 -115.654998 0.141724 BFGS: 15 15:40:39 -115.659671 0.092505 BFGS: 16 15:40:39 -115.660982 0.049096 BFGS: 17 15:40:39 -115.661375 0.052604 BFGS: 18 15:40:39 -115.661447 0.050116 BFGS: 19 15:40:39 -115.661566 0.044625 BFGS: 20 15:40:39 -115.661801 0.045155 BFGS: 21 15:40:39 -115.662316 0.078872 BFGS: 22 15:40:39 -115.663224 0.106044 BFGS: 23 15:40:39 -115.664328 0.097020 BFGS: 24 15:40:39 -115.665000 0.047132 BFGS: 25 15:40:39 -115.665151 0.008686 BFGS: 26 15:40:40 -115.665161 0.000611 BFGS: 27 15:40:40 -115.665161 0.000159 BFGS: 28 15:40:40 -115.665161 0.000041 BFGS: 29 15:40:40 -115.665161 0.000004 BFGS: 30 15:40:40 -115.665161 0.000001 BFGS: 31 15:40:40 -115.665161 0.000000 BFGS: 32 15:40:40 -115.665161 0.000000 Minimization converged after 32 steps. Maximum force component: 4.091886472018524e-09 eV/Angstrom Maximum stress component: 1.23537634555754e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16585795] [0.75 0.75 0.16585795] [0.75 0.25 0.83414205] [0.25 0.75 0.83414205] [0.75 0.75 0.83414205] [0.25 0.25 0.83414205] [0.25 0.75 0.16585795] [0.75 0.25 0.16585795] [1. 0.85378201 0.67750271] [1. 0.14621799 0.67750271] [1. 0.85378201 0.32249729] [1. 0.14621799 0.32249729] [0.5 0.35378201 0.67750271] [0.5 0.64621799 0.67750271] [0.5 0.35378201 0.32249729] [0.5 0.64621799 0.32249729]] cellpar = Cell([[4.764461490524316, 1.1139327749654643e-36, 0.0], [2.453713692311092e-36, 5.406705644041919, 0.0], [0.0, 0.0, 4.398950997186076]]) forces = [[-1.87924870e-30 -2.66571169e-31 4.09188647e-09] [-2.41954851e-67 -5.33142339e-31 4.09188647e-09] [-2.11415479e-30 -2.66571169e-31 -4.09188647e-09] [-1.40943653e-30 -7.33070716e-31 -4.09188647e-09] [ 2.11415479e-30 7.99713508e-31 -4.09188647e-09] [ 1.87924870e-30 -1.33285585e-30 -4.09188647e-09] [ 4.83909701e-67 1.06628468e-30 4.09188647e-09] [ 3.28868523e-30 7.33070716e-31 4.09188647e-09] [ 4.69812176e-31 -1.16443727e-09 -6.54427956e-10] [ 4.69812176e-31 1.16443727e-09 -6.54427956e-10] [-4.69812176e-31 -1.16443727e-09 6.54427956e-10] [ 9.39624351e-31 1.16443727e-09 6.54427956e-10] [-2.34906088e-31 -1.16443727e-09 -6.54427956e-10] [-7.04718263e-31 1.16443727e-09 -6.54427956e-10] [-4.69812176e-31 -1.16443727e-09 6.54427956e-10] [ 9.39624351e-31 1.16443727e-09 6.54427956e-10]] stress = [ 1.23537635e-10 -3.42603032e-11 -1.12156864e-10 0.00000000e+00 0.00000000e+00 3.82792923e-33] energy per atom = -7.229072574860577 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 15:40:44 -109.479155 7.310865 BFGS: 1 15:40:44 -112.010831 0.857057 BFGS: 2 15:40:44 -112.059722 0.342638 BFGS: 3 15:40:44 -112.074493 0.304072 BFGS: 4 15:40:44 -112.085143 0.312708 BFGS: 5 15:40:44 -112.093745 0.345440 BFGS: 6 15:40:44 -112.099397 0.363853 BFGS: 7 15:40:45 -112.106481 0.352428 BFGS: 8 15:40:45 -112.115864 0.279756 BFGS: 9 15:40:45 -112.124124 0.197548 BFGS: 10 15:40:45 -112.128190 0.082702 BFGS: 11 15:40:45 -112.128718 0.078355 BFGS: 12 15:40:45 -112.128861 0.073339 BFGS: 13 15:40:45 -112.129073 0.066868 BFGS: 14 15:40:45 -112.129645 0.070543 BFGS: 15 15:40:45 -112.130785 0.109726 BFGS: 16 15:40:45 -112.132579 0.125566 BFGS: 17 15:40:45 -112.134114 0.085268 BFGS: 18 15:40:45 -112.134669 0.025725 BFGS: 19 15:40:45 -112.134736 0.002104 BFGS: 20 15:40:45 -112.134739 0.000131 BFGS: 21 15:40:45 -112.134739 0.000017 BFGS: 22 15:40:45 -112.134739 0.000001 BFGS: 23 15:40:45 -112.134739 0.000000 BFGS: 24 15:40:45 -112.134739 0.000000 BFGS: 25 15:40:45 -112.134739 0.000000 Minimization converged after 25 steps. Maximum force component: 1.939070180679935e-09 eV/Angstrom Maximum stress component: 8.414545915106975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.10075166e-01] [7.50000000e-01 7.50000000e-01 1.10075166e-01] [7.50000000e-01 2.50000000e-01 8.89924834e-01] [2.50000000e-01 7.50000000e-01 8.89924834e-01] [7.50000000e-01 7.50000000e-01 8.89924834e-01] [2.50000000e-01 2.50000000e-01 8.89924834e-01] [2.50000000e-01 7.50000000e-01 1.10075166e-01] [7.50000000e-01 2.50000000e-01 1.10075166e-01] [9.03851199e-17 1.32447171e-01 8.14505922e-01] [9.03851199e-17 8.67552829e-01 8.14505922e-01] [9.03851199e-17 1.32447171e-01 1.85494078e-01] [9.03851199e-17 8.67552829e-01 1.85494078e-01] [5.00000000e-01 6.32447171e-01 8.14505922e-01] [5.00000000e-01 3.67552829e-01 8.14505922e-01] [5.00000000e-01 6.32447171e-01 1.85494078e-01] [5.00000000e-01 3.67552829e-01 1.85494078e-01]] cellpar = Cell([[4.822531382038638, 2.7292126936596363e-37, 0.0], [1.9033179817844616e-36, 5.526270384195916, 0.0], [0.0, 0.0, 6.763183077583699]]) forces = [[-7.72749752e-31 -4.76815791e-31 -2.09440637e-10] [-4.75538309e-31 -5.44932332e-31 -2.09440637e-10] [ 2.22908582e-31 -6.81165415e-32 2.09440637e-10] [-1.40761232e-67 -4.08699249e-31 2.09440637e-10] [ 2.37769154e-31 -2.72466166e-31 2.09440637e-10] [ 2.37769154e-31 1.34560575e-68 2.09440637e-10] [-1.18884577e-31 1.36233083e-31 -2.09440637e-10] [-1.48605722e-31 1.36233083e-31 -2.09440637e-10] [ 1.18884577e-30 -1.93907018e-09 5.61891707e-10] [-2.00617724e-31 1.93907018e-09 5.61891707e-10] [-6.67840494e-46 -1.93907018e-09 -5.61891707e-10] [-3.56653732e-31 1.93907018e-09 -5.61891707e-10] [ 9.51076618e-31 -1.93907018e-09 5.61891707e-10] [-1.18884577e-31 1.93907018e-09 5.61891707e-10] [ 2.37769154e-31 -1.93907018e-09 -5.61891707e-10] [ 6.67840494e-46 1.93907018e-09 -5.61891707e-10]] stress = [4.54396102e-11 8.41454592e-11 3.82072054e-11 0.00000000e+00 0.00000000e+00 2.18952885e-47] energy per atom = -7.008421164050968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1