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 15:41:23 -133.033837 6.888104 BFGS: 1 15:41:23 -133.147935 3.328543 BFGS: 2 15:41:23 -133.851639 2.560833 BFGS: 3 15:41:23 -134.360366 2.426735 BFGS: 4 15:41:23 -134.740470 2.121928 BFGS: 5 15:41:23 -134.847465 2.042488 BFGS: 6 15:41:23 -134.966055 0.807851 BFGS: 7 15:41:23 -134.999588 0.658695 BFGS: 8 15:41:23 -135.005793 0.157006 BFGS: 9 15:41:23 -135.006366 0.103534 BFGS: 10 15:41:24 -135.007118 0.121946 BFGS: 11 15:41:24 -135.008665 0.178498 BFGS: 12 15:41:24 -135.010381 0.198693 BFGS: 13 15:41:24 -135.012737 0.160520 BFGS: 14 15:41:24 -135.014872 0.131820 BFGS: 15 15:41:24 -135.016115 0.074833 BFGS: 16 15:41:24 -135.016484 0.058148 BFGS: 17 15:41:24 -135.016602 0.054097 BFGS: 18 15:41:24 -135.016743 0.047184 BFGS: 19 15:41:24 -135.017070 0.064377 BFGS: 20 15:41:25 -135.017736 0.097872 BFGS: 21 15:41:25 -135.018791 0.112370 BFGS: 22 15:41:25 -135.019736 0.077024 BFGS: 23 15:41:25 -135.020090 0.021294 BFGS: 24 15:41:25 -135.020131 0.001788 BFGS: 25 15:41:25 -135.020133 0.000275 BFGS: 26 15:41:25 -135.020133 0.000034 BFGS: 27 15:41:26 -135.020133 0.000007 BFGS: 28 15:41:26 -135.020133 0.000001 BFGS: 29 15:41:26 -135.020133 0.000000 BFGS: 30 15:41:26 -135.020133 0.000000 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 15:41:31 -126.106675 4.565361 BFGS: 1 15:41:32 -126.086031 4.429068 BFGS: 2 15:41:32 -126.759912 2.308317 BFGS: 3 15:41:32 -126.698875 2.963693 BFGS: 4 15:41:32 -126.771621 2.840679 BFGS: 5 15:41:32 -126.896322 1.363592 BFGS: 6 15:41:32 -126.954241 0.687665 BFGS: 7 15:41:32 -127.004430 0.632377 BFGS: 8 15:41:32 -127.073403 0.650134 BFGS: 9 15:41:32 -127.129255 0.599010 BFGS: 10 15:41:32 -127.170580 0.443734 BFGS: 11 15:41:32 -127.197334 0.244574 BFGS: 12 15:41:32 -127.208465 0.101327 BFGS: 13 15:41:32 -127.208977 0.093565 BFGS: 14 15:41:32 -127.209455 0.092814 BFGS: 15 15:41:32 -127.211181 0.158198 BFGS: 16 15:41:32 -127.214458 0.224587 BFGS: 17 15:41:32 -127.218880 0.259394 BFGS: 18 15:41:32 -127.223384 0.255627 BFGS: 19 15:41:32 -127.227512 0.175291 BFGS: 20 15:41:32 -127.229120 0.060025 BFGS: 21 15:41:32 -127.229365 0.069469 BFGS: 22 15:41:32 -127.229627 0.074971 BFGS: 23 15:41:32 -127.229974 0.078659 BFGS: 24 15:41:32 -127.231135 0.124380 BFGS: 25 15:41:32 -127.233929 0.217598 BFGS: 26 15:41:33 -127.236705 0.265209 BFGS: 27 15:41:33 -127.239661 0.295000 BFGS: 28 15:41:33 -127.242751 0.315972 BFGS: 29 15:41:33 -127.245927 0.331619 BFGS: 30 15:41:33 -127.249152 0.343393 BFGS: 31 15:41:33 -127.252404 0.352111 BFGS: 32 15:41:33 -127.255668 0.358461 BFGS: 33 15:41:33 -127.258932 0.362948 BFGS: 34 15:41:33 -127.262188 0.365930 BFGS: 35 15:41:33 -127.265428 0.377402 BFGS: 36 15:41:33 -127.268642 0.413931 BFGS: 37 15:41:33 -127.271825 0.451580 BFGS: 38 15:41:33 -127.274968 0.490221 BFGS: 39 15:41:33 -127.278066 0.529708 BFGS: 40 15:41:33 -127.281115 0.569880 BFGS: 41 15:41:33 -127.284109 0.610550 BFGS: 42 15:41:33 -127.287048 0.651508 BFGS: 43 15:41:33 -127.289930 0.692513 BFGS: 44 15:41:33 -127.292760 0.733296 BFGS: 45 15:41:33 -127.295542 0.773557 BFGS: 46 15:41:33 -127.298283 0.820303 BFGS: 47 15:41:33 -127.300879 0.860134 BFGS: 48 15:41:33 -127.303578 0.895464 BFGS: 49 15:41:33 -127.306322 0.929439 BFGS: 50 15:41:34 -127.309128 0.961438 BFGS: 51 15:41:34 -127.312031 0.990786 BFGS: 52 15:41:34 -127.315069 1.016989 BFGS: 53 15:41:34 -127.318287 1.039650 BFGS: 54 15:41:34 -127.321732 1.058420 BFGS: 55 15:41:34 -127.325448 1.072983 BFGS: 56 15:41:34 -127.329482 1.083051 BFGS: 57 15:41:34 -127.333877 1.088345 BFGS: 58 15:41:34 -127.338672 1.088597 BFGS: 59 15:41:34 -127.343904 1.083539 BFGS: 60 15:41:34 -127.349602 1.072901 BFGS: 61 15:41:34 -127.355789 1.056413 BFGS: 62 15:41:34 -127.362480 1.033812 BFGS: 63 15:41:34 -127.369674 1.004859 BFGS: 64 15:41:34 -127.377354 0.969363 BFGS: 65 15:41:34 -127.385482 0.927223 BFGS: 66 15:41:34 -127.393991 0.878463 BFGS: 67 15:41:34 -127.402778 0.823284 BFGS: 68 15:41:34 -127.411709 0.762091 BFGS: 69 15:41:34 -127.420613 0.695507 BFGS: 70 15:41:34 -127.429293 0.624337 BFGS: 71 15:41:34 -127.437521 0.542753 BFGS: 72 15:41:34 -127.445311 0.455826 BFGS: 73 15:41:34 -127.451641 0.394878 BFGS: 74 15:41:34 -127.457491 0.300817 BFGS: 75 15:41:35 -127.461714 0.252649 BFGS: 76 15:41:35 -127.465218 0.157058 BFGS: 77 15:41:35 -127.466874 0.147171 BFGS: 78 15:41:35 -127.467497 0.065403 BFGS: 79 15:41:35 -127.467606 0.064593 BFGS: 80 15:41:35 -127.467655 0.048692 BFGS: 81 15:41:35 -127.467702 0.025864 BFGS: 82 15:41:35 -127.467742 0.008015 BFGS: 83 15:41:35 -127.467752 0.006671 BFGS: 84 15:41:35 -127.467754 0.002819 BFGS: 85 15:41:35 -127.467754 0.000838 BFGS: 86 15:41:35 -127.467754 0.000217 BFGS: 87 15:41:35 -127.467754 0.000079 BFGS: 88 15:41:35 -127.467754 0.000010 BFGS: 89 15:41:35 -127.467754 0.000002 BFGS: 90 15:41:35 -127.467754 0.000001 BFGS: 91 15:41:35 -127.467754 0.000000 BFGS: 92 15:41:35 -127.467754 0.000000 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