element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 16:22:38 -89.911805 19.4633 BFGS: 1 16:22:38 -97.463955 4.8649 BFGS: 2 16:22:38 -98.479644 1.7540 BFGS: 3 16:22:38 -98.683564 0.2686 BFGS: 4 16:22:38 -98.688424 0.0457 BFGS: 5 16:22:38 -98.688707 0.0562 BFGS: 6 16:22:38 -98.654906 2.2316 BFGS: 7 16:22:38 -98.697367 0.3462 BFGS: 8 16:22:38 -98.713316 1.0502 BFGS: 9 16:22:38 -98.719756 0.7375 BFGS: 10 16:22:38 -98.727802 0.6400 BFGS: 11 16:22:38 -98.834481 1.5753 BFGS: 12 16:22:38 -98.955629 3.7654 BFGS: 13 16:22:38 -99.061744 4.6443 BFGS: 14 16:22:38 -99.414777 6.0978 BFGS: 15 16:22:38 -99.910174 5.4341 BFGS: 16 16:22:38 -99.651468 3.1214 BFGS: 17 16:22:38 -100.543140 1.2010 BFGS: 18 16:22:38 -100.454699 1.9159 BFGS: 19 16:22:38 -100.568263 0.6761 BFGS: 20 16:22:38 -100.550049 1.0557 BFGS: 21 16:22:38 -100.572101 0.4078 BFGS: 22 16:22:38 -100.568304 0.6713 BFGS: 23 16:22:38 -100.573275 0.1159 BFGS: 24 16:22:38 -100.573295 0.0988 BFGS: 25 16:22:38 -100.573348 0.0002 BFGS: 26 16:22:38 -100.573348 0.0000 BFGS: 27 16:22:38 -100.573348 0.0000 BFGS: 28 16:22:38 -100.573348 0.0000 BFGS: 29 16:22:38 -100.573348 0.0000 Minimization converged after 29 steps. Maximum force component: 4.656769379089809e-10 eV/Angstrom Maximum stress component: 1.6209380480190786e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.93161617 0.05156607 0.96075324] [0.56838383 0.94843393 0.46075324] [0.06838383 0.55156607 0.53924676] [0.43161617 0.44843393 0.03924676] [0.06838383 0.94843393 0.03924676] [0.43161617 0.05156607 0.53924676] [0.93161617 0.44843393 0.46075324] [0.56838383 0.55156607 0.96075324] [0.75880987 0.09569973 0.87153345] [0.74119013 0.90430027 0.37153345] [0.24119013 0.59569973 0.62846655] [0.25880987 0.40430027 0.12846655] [0.24119013 0.90430027 0.12846655] [0.25880987 0.09569973 0.62846655] [0.75880987 0.40430027 0.37153345] [0.74119013 0.59569973 0.87153345]] cellpar = Cell([[6.402371693227527, 4.1734447103441783e-35, 0.0], [-1.3067156164254554e-34, 7.161446139185072, 0.0], [0.0, 0.0, 7.231821510707977]]) forces = [[ 1.03385936e-10 4.65676938e-10 2.51265970e-12] [-1.03385936e-10 -4.65676938e-10 2.51265970e-12] [-1.03385936e-10 4.65676938e-10 -2.51265970e-12] [ 1.03385936e-10 -4.65676938e-10 -2.51265970e-12] [-1.03385936e-10 -4.65676938e-10 -2.51265970e-12] [ 1.03385936e-10 4.65676938e-10 -2.51265970e-12] [ 1.03385936e-10 -4.65676938e-10 2.51265970e-12] [-1.03385936e-10 4.65676938e-10 2.51265970e-12] [-8.71036576e-12 -1.52890034e-10 1.30491173e-11] [ 8.71036576e-12 1.52890034e-10 1.30491173e-11] [ 8.71036576e-12 -1.52890034e-10 -1.30491173e-11] [-8.71036576e-12 1.52890034e-10 -1.30491173e-11] [ 8.71036576e-12 1.52890034e-10 -1.30491173e-11] [-8.71036576e-12 -1.52890034e-10 -1.30491173e-11] [-8.71036576e-12 1.52890034e-10 1.30491173e-11] [ 8.71036576e-12 -1.52890034e-10 1.30491173e-11]] stress = [ 7.67528718e-13 -1.62093805e-12 3.09659642e-13 0.00000000e+00 0.00000000e+00 5.10102536e-47] energy per atom = -6.2858342207793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0