element(s): ['B', 'C'] AFLOW prototype label: AB7_hR8_160_a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.80236635] [0. 0. 0.91079565] [0. 0. 0.73917695] [0. 0. 0.55622539] [0. 0. 0.49729438] [0. 0. 0.38542177] [0. 0. 0.32475889] [0. 0. 0.97114062]] spacegroup = 160 cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]] ========================================= Step Time Energy fmax BFGS: 0 16:32:02 -148.611611 1.672688 BFGS: 1 16:32:02 -148.747372 0.730614 BFGS: 2 16:32:02 -148.811258 0.744975 BFGS: 3 16:32:02 -148.891515 0.712484 BFGS: 4 16:32:02 -148.937489 0.645196 BFGS: 5 16:32:02 -148.983325 0.541559 BFGS: 6 16:32:02 -149.022665 0.555129 BFGS: 7 16:32:02 -149.061465 0.666194 BFGS: 8 16:32:02 -149.100018 0.659671 BFGS: 9 16:32:02 -149.136046 0.570690 BFGS: 10 16:32:02 -149.166221 0.421224 BFGS: 11 16:32:02 -149.186836 0.222701 BFGS: 12 16:32:02 -149.193772 0.139153 BFGS: 13 16:32:02 -149.194452 0.140341 BFGS: 14 16:32:02 -149.195611 0.134333 BFGS: 15 16:32:02 -149.196324 0.125416 BFGS: 16 16:32:02 -149.198155 0.097288 BFGS: 17 16:32:02 -149.200022 0.085725 BFGS: 18 16:32:02 -149.201799 0.068669 BFGS: 19 16:32:02 -149.202853 0.066375 BFGS: 20 16:32:02 -149.203402 0.039585 BFGS: 21 16:32:02 -149.203599 0.018110 BFGS: 22 16:32:02 -149.203638 0.004672 BFGS: 23 16:32:02 -149.203641 0.000566 BFGS: 24 16:32:02 -149.203641 0.000098 BFGS: 25 16:32:02 -149.203641 0.000022 BFGS: 26 16:32:02 -149.203641 0.000006 BFGS: 27 16:32:02 -149.203641 0.000001 BFGS: 28 16:32:02 -149.203641 0.000000 BFGS: 29 16:32:02 -149.203641 0.000000 BFGS: 30 16:32:02 -149.203641 0.000000 Minimization converged after 30 steps. Maximum force component: 2.9642120054814338e-09 eV/Angstrom Maximum stress component: 1.1857443134103792e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.80353351] [0.66666667 0.33333333 0.13686684] [0.33333333 0.66666667 0.47020017] [0. 0. 0.90963122] [0.66666667 0.33333333 0.24296455] [0.33333333 0.66666667 0.57629789] [0. 0. 0.73988587] [0.66666667 0.33333333 0.0732192 ] [0.33333333 0.66666667 0.40655253] [0. 0. 0.55581033] [0.66666667 0.33333333 0.88914366] [0.33333333 0.66666667 0.22247699] [0. 0. 0.49459977] [0.66666667 0.33333333 0.82793311] [0.33333333 0.66666667 0.16126644] [0. 0. 0.3871263 ] [0.66666667 0.33333333 0.72045964] [0.33333333 0.66666667 0.05379297] [0. 0. 0.32513184] [0.66666667 0.33333333 0.65846517] [0.33333333 0.66666667 0.99179851] [0. 0. 0.97146117] [0.66666667 0.33333333 0.3047945 ] [0.33333333 0.66666667 0.63812783]] cellpar = Cell([[2.592437294488006, 2.3444640096586064e-18, -2.4950789197403587e-17], [-1.296218647244003, 2.245116554744814, -5.058318900366126e-17], [-2.4623368839304703e-16, -7.185762130976774e-16, 25.56455234252964]]) forces = [[-5.07089620e-27 -1.47982407e-26 5.26472199e-10] [-5.07089620e-27 -1.47982407e-26 5.26472199e-10] [-5.07089620e-27 -1.47982407e-26 5.26472199e-10] [ 9.21027891e-27 2.68780742e-26 -9.56232508e-10] [ 9.21022210e-27 2.68780742e-26 -9.56232508e-10] [ 9.21027891e-27 2.68781726e-26 -9.56232508e-10] [ 2.85507602e-26 8.33189727e-26 -2.96421201e-09] [ 2.85507602e-26 8.33189727e-26 -2.96421201e-09] [ 2.85508170e-26 8.33189727e-26 -2.96421201e-09] [-9.69637157e-27 -2.82974264e-26 1.00672484e-09] [-9.69638577e-27 -2.82973280e-26 1.00672484e-09] [-9.69649938e-27 -2.82973280e-26 1.00672484e-09] [ 5.13964760e-27 1.49983474e-26 -5.33598332e-10] [ 5.13964760e-27 1.49984458e-26 -5.33598332e-10] [ 5.13964760e-27 1.49983474e-26 -5.33598332e-10] [ 2.39451671e-27 6.98784461e-27 -2.48604276e-10] [ 2.39457352e-27 6.98784461e-27 -2.48604276e-10] [ 2.39457352e-27 6.98784461e-27 -2.48604276e-10] [-2.14806230e-26 -6.26858128e-26 2.23015628e-09] [-2.14806497e-26 -6.26857144e-26 2.23015628e-09] [-2.14806230e-26 -6.26857144e-26 2.23015628e-09] [-9.04716033e-27 -2.64020502e-26 9.39297159e-10] [-9.04716033e-27 -2.64021486e-26 9.39297159e-10] [-9.04708932e-27 -2.64020502e-26 9.39297159e-10]] stress = [ 6.94487083e-11 6.94487083e-11 -1.18574431e-10 -4.34473163e-26 7.23933536e-26 -5.40020211e-27] energy per atom = -6.216818365691023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0