element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:53 -133.033837 6.8881 BFGS: 1 16:29:53 -133.147935 3.3285 BFGS: 2 16:29:53 -133.851639 2.5608 BFGS: 3 16:29:53 -134.360366 2.4267 BFGS: 4 16:29:53 -134.740470 2.1219 BFGS: 5 16:29:53 -134.847465 2.0425 BFGS: 6 16:29:53 -134.966055 0.8079 BFGS: 7 16:29:53 -134.999588 0.6587 BFGS: 8 16:29:53 -135.005793 0.1570 BFGS: 9 16:29:53 -135.006366 0.1035 BFGS: 10 16:29:53 -135.007118 0.1219 BFGS: 11 16:29:53 -135.008665 0.1785 BFGS: 12 16:29:53 -135.010381 0.1987 BFGS: 13 16:29:53 -135.012737 0.1605 BFGS: 14 16:29:53 -135.014872 0.1318 BFGS: 15 16:29:54 -135.016115 0.0748 BFGS: 16 16:29:54 -135.016484 0.0581 BFGS: 17 16:29:54 -135.016602 0.0541 BFGS: 18 16:29:54 -135.016743 0.0472 BFGS: 19 16:29:54 -135.017070 0.0644 BFGS: 20 16:29:54 -135.017736 0.0979 BFGS: 21 16:29:54 -135.018791 0.1124 BFGS: 22 16:29:54 -135.019736 0.0770 BFGS: 23 16:29:54 -135.020090 0.0213 BFGS: 24 16:29:54 -135.020131 0.0018 BFGS: 25 16:29:54 -135.020133 0.0003 BFGS: 26 16:29:54 -135.020133 0.0000 BFGS: 27 16:29:54 -135.020133 0.0000 BFGS: 28 16:29:54 -135.020133 0.0000 BFGS: 29 16:29:54 -135.020133 0.0000 BFGS: 30 16:29:54 -135.020133 0.0000 Minimization converged after 30 steps. Maximum force component: 4.4569541686747654e-09 eV/Angstrom Maximum stress component: 3.95169814057791e-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 = [[0.25 0.25 0.15942318] [0.75 0.75 0.15942318] [0.75 0.25 0.84057682] [0.25 0.75 0.84057682] [0.75 0.75 0.84057682] [0.25 0.25 0.84057682] [0.25 0.75 0.15942318] [0.75 0.25 0.15942318] [1. 0.83530733 0.67788583] [1. 0.16469267 0.67788583] [1. 0.83530733 0.32211417] [1. 0.16469267 0.32211417] [0.5 0.33530733 0.67788583] [0.5 0.66469267 0.67788583] [0.5 0.33530733 0.32211417] [0.5 0.66469267 0.32211417]] cellpar = Cell([[4.951444125859908, 1.4811049770187135e-36, 0.0], [1.8282617917307437e-36, 5.532393246558062, 0.0], [0.0, 0.0, 4.367919211346328]]) forces = [[-7.81200139e-30 -1.09107219e-29 -1.79079812e-09] [ 5.85900104e-30 8.18304140e-30 -1.79079812e-09] [ 5.07780090e-29 -8.72857749e-30 1.79079812e-09] [-2.63655047e-29 -9.81964968e-30 1.79079812e-09] [ 9.76500174e-30 1.03651858e-29 1.79079812e-09] [ 2.34360042e-29 -1.52750106e-29 1.79079812e-09] [ 1.36710024e-29 -1.09107219e-30 -1.79079812e-09] [ 3.90600070e-30 1.09107219e-29 -1.79079812e-09] [-6.29519028e-46 -1.90494974e-09 4.45695417e-09] [ 2.44125043e-30 1.90494974e-09 4.45695417e-09] [ 5.37075096e-30 -1.90494974e-09 -4.45695417e-09] [ 6.29519028e-46 1.90494974e-09 -4.45695417e-09] [ 1.43423463e-30 -1.90494974e-09 4.45695417e-09] [ 6.29519028e-46 1.90494974e-09 4.45695417e-09] [ 3.90600070e-30 -1.90494974e-09 -4.45695417e-09] [ 2.92950052e-30 1.90494974e-09 -4.45695417e-09]] stress = [3.95169814e-10 5.97928961e-11 8.47022971e-11 0.00000000e+00 0.00000000e+00 5.75950957e-32] energy per atom = -8.264012092223036 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:30:00 -126.106675 4.5654 BFGS: 1 16:30:00 -126.086031 4.4291 BFGS: 2 16:30:00 -126.759912 2.3083 BFGS: 3 16:30:00 -126.698875 2.9637 BFGS: 4 16:30:00 -126.771621 2.8407 BFGS: 5 16:30:00 -126.896322 1.3636 BFGS: 6 16:30:00 -126.954241 0.6877 BFGS: 7 16:30:00 -127.004430 0.6324 BFGS: 8 16:30:00 -127.073403 0.6501 BFGS: 9 16:30:00 -127.129255 0.5990 BFGS: 10 16:30:00 -127.170580 0.4437 BFGS: 11 16:30:00 -127.197334 0.2446 BFGS: 12 16:30:00 -127.208465 0.1013 BFGS: 13 16:30:00 -127.208977 0.0936 BFGS: 14 16:30:00 -127.209455 0.0928 BFGS: 15 16:30:00 -127.211181 0.1582 BFGS: 16 16:30:00 -127.214458 0.2246 BFGS: 17 16:30:01 -127.218880 0.2594 BFGS: 18 16:30:01 -127.223384 0.2556 BFGS: 19 16:30:01 -127.227512 0.1753 BFGS: 20 16:30:01 -127.229120 0.0600 BFGS: 21 16:30:01 -127.229365 0.0695 BFGS: 22 16:30:01 -127.229627 0.0750 BFGS: 23 16:30:01 -127.229974 0.0787 BFGS: 24 16:30:01 -127.231135 0.1244 BFGS: 25 16:30:01 -127.233929 0.2176 BFGS: 26 16:30:01 -127.236705 0.2652 BFGS: 27 16:30:01 -127.239661 0.2950 BFGS: 28 16:30:01 -127.242751 0.3160 BFGS: 29 16:30:01 -127.245927 0.3316 BFGS: 30 16:30:01 -127.249152 0.3434 BFGS: 31 16:30:01 -127.252404 0.3521 BFGS: 32 16:30:01 -127.255668 0.3585 BFGS: 33 16:30:01 -127.258932 0.3629 BFGS: 34 16:30:01 -127.262188 0.3659 BFGS: 35 16:30:01 -127.265428 0.3774 BFGS: 36 16:30:01 -127.268642 0.4139 BFGS: 37 16:30:01 -127.271825 0.4516 BFGS: 38 16:30:01 -127.274968 0.4902 BFGS: 39 16:30:01 -127.278066 0.5297 BFGS: 40 16:30:01 -127.281115 0.5699 BFGS: 41 16:30:01 -127.284109 0.6106 BFGS: 42 16:30:01 -127.287048 0.6515 BFGS: 43 16:30:01 -127.289930 0.6925 BFGS: 44 16:30:02 -127.292760 0.7333 BFGS: 45 16:30:02 -127.295542 0.7736 BFGS: 46 16:30:02 -127.298283 0.8203 BFGS: 47 16:30:02 -127.300879 0.8601 BFGS: 48 16:30:02 -127.303578 0.8955 BFGS: 49 16:30:02 -127.306322 0.9294 BFGS: 50 16:30:02 -127.309128 0.9614 BFGS: 51 16:30:02 -127.312031 0.9908 BFGS: 52 16:30:02 -127.315069 1.0170 BFGS: 53 16:30:02 -127.318287 1.0396 BFGS: 54 16:30:02 -127.321732 1.0584 BFGS: 55 16:30:02 -127.325448 1.0730 BFGS: 56 16:30:02 -127.329482 1.0831 BFGS: 57 16:30:02 -127.333877 1.0883 BFGS: 58 16:30:02 -127.338672 1.0886 BFGS: 59 16:30:02 -127.343904 1.0835 BFGS: 60 16:30:02 -127.349602 1.0729 BFGS: 61 16:30:02 -127.355789 1.0564 BFGS: 62 16:30:02 -127.362480 1.0338 BFGS: 63 16:30:02 -127.369674 1.0049 BFGS: 64 16:30:02 -127.377354 0.9694 BFGS: 65 16:30:02 -127.385482 0.9272 BFGS: 66 16:30:03 -127.393991 0.8785 BFGS: 67 16:30:03 -127.402778 0.8233 BFGS: 68 16:30:03 -127.411709 0.7621 BFGS: 69 16:30:03 -127.420613 0.6955 BFGS: 70 16:30:03 -127.429293 0.6243 BFGS: 71 16:30:03 -127.437521 0.5428 BFGS: 72 16:30:03 -127.445311 0.4558 BFGS: 73 16:30:03 -127.451641 0.3949 BFGS: 74 16:30:03 -127.457491 0.3008 BFGS: 75 16:30:03 -127.461714 0.2526 BFGS: 76 16:30:03 -127.465218 0.1571 BFGS: 77 16:30:03 -127.466874 0.1472 BFGS: 78 16:30:03 -127.467497 0.0654 BFGS: 79 16:30:03 -127.467606 0.0646 BFGS: 80 16:30:03 -127.467655 0.0487 BFGS: 81 16:30:03 -127.467702 0.0259 BFGS: 82 16:30:03 -127.467742 0.0080 BFGS: 83 16:30:03 -127.467752 0.0067 BFGS: 84 16:30:03 -127.467754 0.0028 BFGS: 85 16:30:03 -127.467754 0.0008 BFGS: 86 16:30:03 -127.467754 0.0002 BFGS: 87 16:30:03 -127.467754 0.0001 BFGS: 88 16:30:03 -127.467754 0.0000 BFGS: 89 16:30:04 -127.467754 0.0000 BFGS: 90 16:30:04 -127.467754 0.0000 BFGS: 91 16:30:04 -127.467754 0.0000 BFGS: 92 16:30:04 -127.467754 0.0000 Minimization converged after 92 steps. Maximum force component: 2.763910604490153e-09 eV/Angstrom Maximum stress component: 2.342945804591266e-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 = [[2.50000000e-01 2.50000000e-01 1.28168216e-01] [7.50000000e-01 7.50000000e-01 1.28168216e-01] [7.50000000e-01 2.50000000e-01 8.71831784e-01] [2.50000000e-01 7.50000000e-01 8.71831784e-01] [7.50000000e-01 7.50000000e-01 8.71831784e-01] [2.50000000e-01 2.50000000e-01 8.71831784e-01] [2.50000000e-01 7.50000000e-01 1.28168216e-01] [7.50000000e-01 2.50000000e-01 1.28168216e-01] [9.03851199e-17 1.34232869e-01 7.64522830e-01] [9.03851199e-17 8.65767131e-01 7.64522830e-01] [9.03851199e-17 1.34232869e-01 2.35477170e-01] [9.03851199e-17 8.65767131e-01 2.35477170e-01] [5.00000000e-01 6.34232869e-01 7.64522830e-01] [5.00000000e-01 3.65767131e-01 7.64522830e-01] [5.00000000e-01 6.34232869e-01 2.35477170e-01] [5.00000000e-01 3.65767131e-01 2.35477170e-01]] cellpar = Cell([[4.835147421469694, -1.80940198337658e-36, 0.0], [2.3623606876374322e-35, 5.342884528583626, 0.0], [0.0, 0.0, 5.5401967774001655]]) forces = [[ 9.53564693e-31 5.26849091e-31 3.46841165e-10] [-9.53564693e-31 -1.05369818e-30 3.46841165e-10] [-4.65893498e-66 -1.05369818e-30 -3.46841165e-10] [ 1.90712939e-30 -1.05369818e-30 -3.46841165e-10] [-9.53564693e-31 -1.58054727e-30 -3.46841165e-10] [ 1.90712939e-30 -7.13683243e-67 -3.46841165e-10] [ 1.90712939e-30 -2.10739636e-30 3.46841165e-10] [-9.31786995e-66 -2.10739636e-30 3.46841165e-10] [ 1.90712939e-30 2.76391060e-09 1.28266550e-09] [-1.43034704e-30 -2.76391060e-09 1.28266550e-09] [ 1.90712939e-30 2.76391060e-09 -1.28266550e-09] [ 3.57586760e-30 -2.76391060e-09 -1.28266550e-09] [ 5.36380140e-31 2.76391060e-09 1.28266550e-09] [-1.90712939e-30 -2.76391060e-09 1.28266550e-09] [ 1.90712939e-30 2.76391060e-09 -1.28266550e-09] [ 3.81425877e-30 -2.76391060e-09 -1.28266550e-09]] stress = [ 2.34294580e-10 -1.95013394e-11 6.76100121e-11 0.00000000e+00 0.00000000e+00 6.10723907e-32] energy per atom = -7.791988436239304 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1