element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', '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: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:59:37 -100.825569 1.8820 BFGS: 1 16:59:37 -101.123770 1.2211 BFGS: 2 16:59:37 -101.183047 1.0981 BFGS: 3 16:59:37 -101.287656 0.9017 BFGS: 4 16:59:37 -101.369023 0.7528 BFGS: 5 16:59:37 -101.438653 0.6907 BFGS: 6 16:59:37 -101.499210 0.6812 BFGS: 7 16:59:37 -101.551410 0.6156 BFGS: 8 16:59:37 -101.595037 0.5084 BFGS: 9 16:59:37 -101.629188 0.3663 BFGS: 10 16:59:37 -101.652255 0.1993 BFGS: 11 16:59:37 -101.661234 0.0853 BFGS: 12 16:59:37 -101.662655 0.0676 BFGS: 13 16:59:37 -101.663839 0.0453 BFGS: 14 16:59:37 -101.663981 0.0433 BFGS: 15 16:59:37 -101.664207 0.0452 BFGS: 16 16:59:37 -101.664471 0.0413 BFGS: 17 16:59:37 -101.664821 0.0446 BFGS: 18 16:59:37 -101.665120 0.0347 BFGS: 19 16:59:37 -101.665315 0.0207 BFGS: 20 16:59:37 -101.665401 0.0184 BFGS: 21 16:59:37 -101.665441 0.0150 BFGS: 22 16:59:37 -101.665475 0.0138 BFGS: 23 16:59:37 -101.665520 0.0158 BFGS: 24 16:59:37 -101.665566 0.0123 BFGS: 25 16:59:37 -101.665592 0.0053 BFGS: 26 16:59:37 -101.665598 0.0037 BFGS: 27 16:59:37 -101.665599 0.0031 BFGS: 28 16:59:37 -101.665600 0.0034 BFGS: 29 16:59:37 -101.665601 0.0035 BFGS: 30 16:59:37 -101.665603 0.0047 BFGS: 31 16:59:37 -101.665607 0.0058 BFGS: 32 16:59:37 -101.665609 0.0040 BFGS: 33 16:59:37 -101.665610 0.0013 BFGS: 34 16:59:37 -101.665610 0.0002 BFGS: 35 16:59:37 -101.665610 0.0000 BFGS: 36 16:59:37 -101.665610 0.0000 BFGS: 37 16:59:37 -101.665610 0.0000 BFGS: 38 16:59:37 -101.665610 0.0000 BFGS: 39 16:59:37 -101.665610 0.0000 BFGS: 40 16:59:37 -101.665610 0.0000 Minimization converged after 40 steps. Maximum force component: 4.239568147934581e-09 eV/Angstrom Maximum stress component: 2.465807927353549e-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 = [[0.80347569 0.25 0.06347931] [0.69652431 0.75 0.56347931] [0.19652431 0.75 0.93652069] [0.30347569 0.25 0.43652069] [0.19132079 0.25 0.70553948] [0.30867921 0.75 0.20553948] [0.80867921 0.75 0.29446052] [0.69132079 0.25 0.79446052] [0.52126584 0.25 0.91299197] [0.97873416 0.75 0.41299197] [0.47873416 0.75 0.08700803] [0.02126584 0.25 0.58700803] [0.464015 0.25 0.56286227] [0.035985 0.75 0.06286227] [0.535985 0.75 0.43713773] [0.964015 0.25 0.93713773]] cellpar = Cell([[9.236742148117981, -4.4439240748624646e-36, 0.0], [2.2318778008068547e-36, 2.604467684215576, 0.0], [0.0, 0.0, 4.243370000482367]]) forces = [[ 4.23956815e-09 1.28410171e-31 -3.82643206e-09] [-4.23956815e-09 1.28410171e-31 -3.82643206e-09] [-4.23956815e-09 -6.42050855e-32 3.82643206e-09] [ 4.23956815e-09 1.28410171e-31 3.82643206e-09] [-1.66368851e-09 -1.28410171e-31 -1.78496488e-09] [ 1.66368851e-09 -8.00423492e-46 -1.78496488e-09] [ 1.66368851e-09 1.28410171e-31 1.78496488e-09] [-1.66368851e-09 8.00423492e-46 1.78496488e-09] [-4.08914032e-09 1.96734182e-45 -2.78983534e-09] [ 4.08914032e-09 -1.96734182e-45 -2.78983534e-09] [ 4.08914032e-09 -1.96734182e-45 2.78983534e-09] [-4.08914032e-09 -2.00640892e-33 2.78983534e-09] [ 1.34770931e-10 1.60512714e-32 -3.54201603e-09] [-1.34770931e-10 6.48401539e-47 -3.54201603e-09] [-1.34770931e-10 -1.60512714e-32 3.54201603e-09] [ 1.34770931e-10 -6.48401539e-47 3.54201603e-09]] stress = [ 2.46580793e-10 1.57035510e-11 2.66687778e-11 0.00000000e+00 0.00000000e+00 -2.10235527e-46] energy per atom = -6.3541006303578165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0