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 09:31:41 -148.611611 1.6727 BFGS: 1 09:31:41 -148.747372 0.7306 BFGS: 2 09:31:41 -148.811258 0.7450 BFGS: 3 09:31:41 -148.891515 0.7125 BFGS: 4 09:31:41 -148.937489 0.6452 BFGS: 5 09:31:41 -148.983325 0.5416 BFGS: 6 09:31:41 -149.022665 0.5551 BFGS: 7 09:31:41 -149.061465 0.6662 BFGS: 8 09:31:41 -149.100018 0.6597 BFGS: 9 09:31:41 -149.136046 0.5707 BFGS: 10 09:31:41 -149.166221 0.4212 BFGS: 11 09:31:41 -149.186836 0.2227 BFGS: 12 09:31:41 -149.193772 0.1392 BFGS: 13 09:31:41 -149.194452 0.1403 BFGS: 14 09:31:41 -149.195611 0.1343 BFGS: 15 09:31:41 -149.196324 0.1254 BFGS: 16 09:31:41 -149.198155 0.0973 BFGS: 17 09:31:41 -149.200022 0.0857 BFGS: 18 09:31:41 -149.201799 0.0687 BFGS: 19 09:31:41 -149.202853 0.0664 BFGS: 20 09:31:41 -149.203402 0.0396 BFGS: 21 09:31:41 -149.203599 0.0181 BFGS: 22 09:31:41 -149.203638 0.0047 BFGS: 23 09:31:41 -149.203641 0.0006 BFGS: 24 09:31:41 -149.203641 0.0001 BFGS: 25 09:31:41 -149.203641 0.0000 BFGS: 26 09:31:41 -149.203641 0.0000 BFGS: 27 09:31:41 -149.203641 0.0000 BFGS: 28 09:31:41 -149.203641 0.0000 BFGS: 29 09:31:41 -149.203641 0.0000 BFGS: 30 09:31:41 -149.203641 0.0000 Minimization converged after 30 steps. Maximum force component: 2.964210950769561e-09 eV/Angstrom Maximum stress component: 1.185655103974897e-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([[2.5924372944880067, -5.0519843070592955e-18, -2.4950789197690107e-17], [-1.2962186472440034, 2.2451165547448144, -5.0583189004230345e-17], [-2.4623368839587347e-16, -7.185762131057916e-16, 25.56455234252967]]) forces = [[-5.07024926e-27 -1.47980726e-26 5.26452215e-10] [-5.07024926e-27 -1.47980726e-26 5.26452215e-10] [-5.07023506e-27 -1.47980726e-26 5.26452215e-10] [ 9.21057760e-27 2.68772260e-26 -9.56216335e-10] [ 9.21057760e-27 2.68772260e-26 -9.56216335e-10] [ 9.21057760e-27 2.68772260e-26 -9.56216335e-10] [ 2.85505796e-26 8.33189430e-26 -2.96421095e-09] [ 2.85508068e-26 8.33191398e-26 -2.96421095e-09] [ 2.85508068e-26 8.33191398e-26 -2.96421095e-09] [-9.69651687e-27 -2.82970475e-26 1.00671486e-09] [-9.69651687e-27 -2.82970475e-26 1.00671486e-09] [-9.69651687e-27 -2.82970475e-26 1.00671486e-09] [ 5.13957568e-27 1.49978060e-26 -5.33579070e-10] [ 5.13968929e-27 1.49978060e-26 -5.33579070e-10] [ 5.13957568e-27 1.49978060e-26 -5.33579070e-10] [ 2.39509578e-27 6.98875747e-27 -2.48643754e-10] [ 2.39523780e-27 6.98875747e-27 -2.48643754e-10] [ 2.39512419e-27 6.98875747e-27 -2.48643754e-10] [-2.14805442e-26 -6.26860125e-26 2.23015989e-09] [-2.14805442e-26 -6.26860125e-26 2.23015989e-09] [-2.14805442e-26 -6.26860125e-26 2.23015989e-09] [-9.04740343e-27 -2.64027597e-26 9.39322398e-10] [-9.04740343e-27 -2.64027597e-26 9.39322398e-10] [-9.04740343e-27 -2.64027597e-26 9.39322398e-10]] stress = [ 6.94510833e-11 6.94510833e-11 -1.18565510e-10 -4.34438339e-26 7.23879803e-26 -2.19503221e-26] energy per atom = -6.216818365691026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0