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 14:42:00 -89.911805 19.463324 BFGS: 1 14:42:00 -97.463955 4.864921 BFGS: 2 14:42:00 -98.479644 1.753992 BFGS: 3 14:42:00 -98.683564 0.268619 BFGS: 4 14:42:00 -98.688424 0.045705 BFGS: 5 14:42:00 -98.688707 0.056214 BFGS: 6 14:42:00 -98.654906 2.231592 BFGS: 7 14:42:00 -98.697367 0.346173 BFGS: 8 14:42:00 -98.713316 1.050225 BFGS: 9 14:42:00 -98.719756 0.737451 BFGS: 10 14:42:00 -98.727802 0.640039 BFGS: 11 14:42:00 -98.834481 1.575346 BFGS: 12 14:42:00 -98.955629 3.765354 BFGS: 13 14:42:00 -99.061744 4.644332 BFGS: 14 14:42:00 -99.414777 6.097824 BFGS: 15 14:42:00 -99.910174 5.434073 BFGS: 16 14:42:00 -99.651468 3.121428 BFGS: 17 14:42:00 -100.543140 1.200964 BFGS: 18 14:42:00 -100.454699 1.915935 BFGS: 19 14:42:00 -100.568263 0.676112 BFGS: 20 14:42:00 -100.550049 1.055673 BFGS: 21 14:42:00 -100.572101 0.407849 BFGS: 22 14:42:00 -100.568304 0.671327 BFGS: 23 14:42:00 -100.573275 0.115936 BFGS: 24 14:42:00 -100.573295 0.098763 BFGS: 25 14:42:00 -100.573348 0.000164 BFGS: 26 14:42:00 -100.573348 0.000020 BFGS: 27 14:42:00 -100.573348 0.000001 BFGS: 28 14:42:00 -100.573348 0.000000 BFGS: 29 14:42:00 -100.573348 0.000000 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, 7.04371867015625e-36, 0.0], [-7.00822604145261e-35, 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 2.73580099e-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