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_XiaoShiHao_2017_PHOC__SM_424780295507_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 16:39:55 -130.328141 3.976324 BFGS: 1 16:39:56 -130.811977 4.599020 BFGS: 2 16:39:56 -131.392434 3.418864 BFGS: 3 16:39:56 -131.905452 3.973834 BFGS: 4 16:39:57 -132.127655 1.921509 BFGS: 5 16:39:57 -132.242036 1.448218 BFGS: 6 16:39:57 -132.283962 1.072759 BFGS: 7 16:39:58 -132.302076 0.366245 BFGS: 8 16:39:58 -132.310813 0.348385 BFGS: 9 16:39:58 -132.324766 0.469161 BFGS: 10 16:39:59 -132.338465 0.497247 BFGS: 11 16:39:59 -132.357868 0.460078 BFGS: 12 16:39:59 -132.377074 0.367976 BFGS: 13 16:40:00 -132.393920 0.274973 BFGS: 14 16:40:00 -132.403353 0.084060 BFGS: 15 16:40:00 -132.403956 0.090432 BFGS: 16 16:40:00 -132.404433 0.095301 BFGS: 17 16:40:01 -132.404938 0.095998 BFGS: 18 16:40:01 -132.406383 0.107074 BFGS: 19 16:40:02 -132.408818 0.110454 BFGS: 20 16:40:02 -132.411825 0.110539 BFGS: 21 16:40:02 -132.414387 0.105771 BFGS: 22 16:40:03 -132.416113 0.087403 BFGS: 23 16:40:03 -132.416442 0.057092 BFGS: 24 16:40:04 -132.416554 0.019677 BFGS: 25 16:40:04 -132.416567 0.006052 BFGS: 26 16:40:05 -132.416570 0.000789 BFGS: 27 16:40:06 -132.416570 0.000185 BFGS: 28 16:40:06 -132.416570 0.000017 BFGS: 29 16:40:07 -132.416570 0.000002 BFGS: 30 16:40:08 -132.416570 0.000000 BFGS: 31 16:40:08 -132.416570 0.000000 BFGS: 32 16:40:09 -132.416570 0.000000 BFGS: 33 16:40:09 -132.416570 0.000000 Minimization converged after 33 steps. Maximum force component: 2.278554611496969e-09 eV/Angstrom Maximum stress component: 5.901654407339242e-11 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 0.15782906] [0.75 0.75 0.15782906] [0.75 0.25 0.84217094] [0.25 0.75 0.84217094] [0.75 0.75 0.84217094] [0.25 0.25 0.84217094] [0.25 0.75 0.15782906] [0.75 0.25 0.15782906] [1. 0.84079174 0.68171689] [1. 0.15920826 0.68171689] [1. 0.84079174 0.31828311] [1. 0.15920826 0.31828311] [0.5 0.34079174 0.68171689] [0.5 0.65920826 0.68171689] [0.5 0.34079174 0.31828311] [0.5 0.65920826 0.31828311]] cellpar = Cell([[4.902923404503444, -2.2187805106331367e-36, 0.0], [9.395895303019857e-36, 5.457997438718928, 0.0], [0.0, 0.0, 4.416995016081261]]) forces = [[ 3.86772460e-29 1.29168024e-29 2.27855461e-09] [-3.48095214e-29 5.38200100e-30 2.27855461e-09] [ 1.54708984e-29 8.61120160e-30 -2.27855461e-09] [-1.93386230e-29 8.75154601e-66 -2.27855461e-09] [-6.18835935e-29 2.80049472e-65 -2.27855461e-09] [ 3.86772460e-29 -4.30560080e-30 -2.27855461e-09] [-6.18835935e-29 -8.61120160e-30 2.27855461e-09] [-1.16031738e-29 8.61120160e-30 2.27855461e-09] [-7.25198362e-31 4.51799321e-10 -6.95216329e-10] [-7.77768617e-46 -4.51799321e-10 -6.95216329e-10] [ 7.77768617e-46 4.51799321e-10 6.95216329e-10] [-9.66931149e-31 -4.51799321e-10 6.95216329e-10] [-1.93386230e-30 4.51799321e-10 -6.95216329e-10] [ 9.66931149e-31 -4.51799321e-10 -6.95216329e-10] [ 7.77768617e-46 4.51799321e-10 6.95216329e-10] [-7.77768617e-46 -4.51799321e-10 6.95216329e-10]] stress = [5.90165441e-11 4.03037785e-11 5.65302185e-11 0.00000000e+00 0.00000000e+00 2.94789491e-32] energy per atom = -8.167799601759436 =============================================== ==== 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 16:40:18 -123.812039 4.017264 BFGS: 1 16:40:18 -124.369836 4.284842 BFGS: 2 16:40:19 -123.883556 6.940093 BFGS: 3 16:40:19 -124.328652 3.347849 BFGS: 4 16:40:19 -124.869221 1.969920 BFGS: 5 16:40:19 -124.972507 1.747030 BFGS: 6 16:40:20 -125.100147 1.475136 BFGS: 7 16:40:20 -125.206508 1.101843 BFGS: 8 16:40:21 -125.296037 1.079323 BFGS: 9 16:40:21 -125.359458 0.777859 BFGS: 10 16:40:22 -125.422623 0.772817 BFGS: 11 16:40:22 -125.474333 0.697583 BFGS: 12 16:40:22 -125.514650 0.588250 BFGS: 13 16:40:22 -125.542623 0.479580 BFGS: 14 16:40:23 -125.558240 0.314895 BFGS: 15 16:40:23 -125.561171 0.126333 BFGS: 16 16:40:24 -125.562457 0.072993 BFGS: 17 16:40:24 -125.562910 0.064465 BFGS: 18 16:40:24 -125.563093 0.072251 BFGS: 19 16:40:25 -125.563887 0.104063 BFGS: 20 16:40:25 -125.565515 0.156258 BFGS: 21 16:40:26 -125.568537 0.261816 BFGS: 22 16:40:26 -125.571787 0.325319 BFGS: 23 16:40:27 -125.575300 0.365075 BFGS: 24 16:40:27 -125.578999 0.390194 BFGS: 25 16:40:27 -125.582820 0.405714 BFGS: 26 16:40:28 -125.586715 0.414899 BFGS: 27 16:40:28 -125.590658 0.420039 BFGS: 28 16:40:28 -125.594635 0.422491 BFGS: 29 16:40:29 -125.598640 0.421878 BFGS: 30 16:40:29 -125.602726 0.418759 BFGS: 31 16:40:29 -125.606770 0.403493 BFGS: 32 16:40:29 -125.610632 0.369067 BFGS: 33 16:40:29 -125.614280 0.317807 BFGS: 34 16:40:29 -125.617746 0.260755 BFGS: 35 16:40:29 -125.621041 0.207280 BFGS: 36 16:40:29 -125.624137 0.160210 BFGS: 37 16:40:29 -125.626997 0.119120 BFGS: 38 16:40:29 -125.629598 0.143866 BFGS: 39 16:40:29 -125.631938 0.171471 BFGS: 40 16:40:29 -125.634040 0.196946 BFGS: 41 16:40:29 -125.636075 0.215785 BFGS: 42 16:40:29 -125.638071 0.222521 BFGS: 43 16:40:29 -125.639789 0.262066 BFGS: 44 16:40:29 -125.641510 0.261578 BFGS: 45 16:40:29 -125.643250 0.297404 BFGS: 46 16:40:30 -125.645193 0.301430 BFGS: 47 16:40:30 -125.647327 0.321410 BFGS: 48 16:40:30 -125.649748 0.329831 BFGS: 49 16:40:30 -125.652428 0.342856 BFGS: 50 16:40:31 -125.655407 0.351419 BFGS: 51 16:40:31 -125.658660 0.361332 BFGS: 52 16:40:32 -125.662210 0.368863 BFGS: 53 16:40:32 -125.666034 0.376750 BFGS: 54 16:40:32 -125.670151 0.382833 BFGS: 55 16:40:33 -125.674541 0.388919 BFGS: 56 16:40:33 -125.679225 0.393215 BFGS: 57 16:40:33 -125.684178 0.397452 BFGS: 58 16:40:34 -125.689431 0.399531 BFGS: 59 16:40:34 -125.694942 0.401856 BFGS: 60 16:40:35 -125.700769 0.401051 BFGS: 61 16:40:35 -125.706822 0.401737 BFGS: 62 16:40:36 -125.713243 0.396596 BFGS: 63 16:40:36 -125.719775 0.397374 BFGS: 64 16:40:36 -125.726870 0.383531 BFGS: 65 16:40:37 -125.733653 0.391019 BFGS: 66 16:40:37 -125.741611 0.359450 BFGS: 67 16:40:38 -125.748463 0.374377 BFGS: 68 16:40:38 -125.756687 0.345732 BFGS: 69 16:40:39 -125.764189 0.344325 BFGS: 70 16:40:39 -125.772455 0.322914 BFGS: 71 16:40:40 -125.780453 0.309282 BFGS: 72 16:40:40 -125.788843 0.285626 BFGS: 73 16:40:41 -125.797027 0.263613 BFGS: 74 16:40:41 -125.805359 0.233975 BFGS: 75 16:40:42 -125.813336 0.204040 BFGS: 76 16:40:42 -125.821189 0.166173 BFGS: 77 16:40:42 -125.828325 0.127331 BFGS: 78 16:40:42 -125.834840 0.128131 BFGS: 79 16:40:43 -125.839320 0.139746 BFGS: 80 16:40:43 -125.842169 0.182945 BFGS: 81 16:40:44 -125.843981 0.198404 BFGS: 82 16:40:44 -125.845066 0.257632 BFGS: 83 16:40:44 -125.846904 0.205748 BFGS: 84 16:40:45 -125.847879 0.176850 BFGS: 85 16:40:45 -125.848561 0.099111 BFGS: 86 16:40:46 -125.848830 0.052979 BFGS: 87 16:40:46 -125.848997 0.007588 BFGS: 88 16:40:47 -125.849022 0.007328 BFGS: 89 16:40:47 -125.849027 0.007740 BFGS: 90 16:40:47 -125.849032 0.006596 BFGS: 91 16:40:48 -125.849038 0.004775 BFGS: 92 16:40:48 -125.849041 0.002405 BFGS: 93 16:40:49 -125.849041 0.000491 BFGS: 94 16:40:49 -125.849041 0.000057 BFGS: 95 16:40:49 -125.849041 0.000007 BFGS: 96 16:40:50 -125.849041 0.000000 BFGS: 97 16:40:50 -125.849041 0.000000 BFGS: 98 16:40:50 -125.849041 0.000000 BFGS: 99 16:40:51 -125.849041 0.000000 Minimization converged after 99 steps. Maximum force component: 4.6875610225681475e-09 eV/Angstrom Maximum stress component: 2.6353836627547756e-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 1.29737802e-01] [7.50000000e-01 7.50000000e-01 1.29737802e-01] [7.50000000e-01 2.50000000e-01 8.70262198e-01] [2.50000000e-01 7.50000000e-01 8.70262198e-01] [7.50000000e-01 7.50000000e-01 8.70262198e-01] [2.50000000e-01 2.50000000e-01 8.70262198e-01] [2.50000000e-01 7.50000000e-01 1.29737802e-01] [7.50000000e-01 2.50000000e-01 1.29737802e-01] [9.03851199e-17 1.34687540e-01 7.62883783e-01] [9.03851199e-17 8.65312460e-01 7.62883783e-01] [9.03851199e-17 1.34687540e-01 2.37116217e-01] [9.03851199e-17 8.65312460e-01 2.37116217e-01] [5.00000000e-01 6.34687540e-01 7.62883783e-01] [5.00000000e-01 3.65312460e-01 7.62883783e-01] [5.00000000e-01 6.34687540e-01 2.37116217e-01] [5.00000000e-01 3.65312460e-01 2.37116217e-01]] cellpar = Cell([[4.773193653844577, 9.722465295418958e-36, 0.0], [-3.940015162724997e-36, 5.306278872778388, 0.0], [0.0, 0.0, 5.554029321829087]]) forces = [[-3.76538587e-30 -7.66967277e-66 -4.68756102e-09] [ 0.00000000e+00 0.00000000e+00 -4.68756102e-09] [-7.53077173e-30 4.18591595e-30 4.68756102e-09] [ 1.50615435e-29 -4.18591595e-30 4.68756102e-09] [-7.53077173e-30 -8.37183191e-30 4.68756102e-09] [ 3.76538587e-30 5.23239494e-30 4.68756102e-09] [ 0.00000000e+00 0.00000000e+00 -4.68756102e-09] [-7.53077173e-30 -2.09295798e-30 -4.68756102e-09] [-4.70673233e-31 -1.75163320e-09 -2.84694658e-09] [-1.30062169e-45 1.75163320e-09 -2.84694658e-09] [ 1.30062169e-45 -1.75163320e-09 2.84694658e-09] [ 9.41346467e-31 1.75163320e-09 2.84694658e-09] [-1.88269293e-30 -1.75163320e-09 -2.84694658e-09] [-1.30062169e-45 1.75163320e-09 -2.84694658e-09] [ 1.29435139e-30 -1.75163320e-09 2.84694658e-09] [-1.30062169e-45 1.75163320e-09 2.84694658e-09]] stress = [-2.63538366e-10 -6.35161601e-11 6.05890211e-12 0.00000000e+00 0.00000000e+00 6.22918607e-32] energy per atom = -7.757329032124734 =============================================== 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