element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:42:48 -129.079656 9.708727 BFGS: 1 16:42:48 -130.863654 7.809365 BFGS: 2 16:42:49 -131.923080 5.484080 BFGS: 3 16:42:50 -133.087462 6.697762 BFGS: 4 16:42:50 -133.821750 7.020087 BFGS: 5 16:42:51 -134.811905 5.551297 BFGS: 6 16:42:52 -134.927160 6.005413 BFGS: 7 16:42:52 -135.160216 3.024153 BFGS: 8 16:42:53 -135.109902 3.731544 BFGS: 9 16:42:54 -135.422692 1.161605 BFGS: 10 16:42:55 -135.465412 1.292089 BFGS: 11 16:42:56 -135.482744 0.435838 BFGS: 12 16:42:56 -135.493449 0.513962 BFGS: 13 16:42:57 -135.501021 0.339075 BFGS: 14 16:42:58 -135.503398 0.270414 BFGS: 15 16:42:59 -135.506585 0.343164 BFGS: 16 16:42:59 -135.512016 0.398937 BFGS: 17 16:43:00 -135.517949 0.283139 BFGS: 18 16:43:01 -135.524988 0.261466 BFGS: 19 16:43:02 -135.530968 0.197891 BFGS: 20 16:43:02 -135.534391 0.183078 BFGS: 21 16:43:03 -135.535907 0.155865 BFGS: 22 16:43:04 -135.536854 0.130035 BFGS: 23 16:43:04 -135.537414 0.081729 BFGS: 24 16:43:05 -135.537881 0.057380 BFGS: 25 16:43:06 -135.538167 0.064605 BFGS: 26 16:43:06 -135.538318 0.057232 BFGS: 27 16:43:07 -135.538466 0.046228 BFGS: 28 16:43:08 -135.538611 0.020259 BFGS: 29 16:43:08 -135.538662 0.030033 BFGS: 30 16:43:09 -135.538683 0.026223 BFGS: 31 16:43:10 -135.538710 0.023949 BFGS: 32 16:43:10 -135.538764 0.023212 BFGS: 33 16:43:11 -135.538831 0.016780 BFGS: 34 16:43:12 -135.538875 0.007675 BFGS: 35 16:43:12 -135.538886 0.003076 BFGS: 36 16:43:13 -135.538887 0.002646 BFGS: 37 16:43:14 -135.538887 0.002567 BFGS: 38 16:43:14 -135.538888 0.002356 BFGS: 39 16:43:15 -135.538889 0.002070 BFGS: 40 16:43:15 -135.538891 0.002294 BFGS: 41 16:43:16 -135.538892 0.001489 BFGS: 42 16:43:17 -135.538893 0.000423 BFGS: 43 16:43:17 -135.538893 0.000062 BFGS: 44 16:43:17 -135.538893 0.000015 BFGS: 45 16:43:18 -135.538893 0.000007 BFGS: 46 16:43:19 -135.538893 0.000003 BFGS: 47 16:43:19 -135.538893 0.000000 BFGS: 48 16:43:20 -135.538893 0.000000 BFGS: 49 16:43:20 -135.538893 0.000000 Minimization converged after 49 steps. Maximum force component: 7.974488563952458e-09 eV/Angstrom Maximum stress component: 1.1618246114844003e-09 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 = [[4.80039341e-02 0.00000000e+00 1.35365828e-01] [9.51996066e-01 0.00000000e+00 8.64634172e-01] [5.48003934e-01 5.00000000e-01 1.35365828e-01] [4.51996066e-01 5.00000000e-01 8.64634172e-01] [5.48170641e-01 0.00000000e+00 3.42435558e-01] [4.51829359e-01 0.00000000e+00 6.57564442e-01] [4.81706409e-02 5.00000000e-01 3.42435558e-01] [9.51829359e-01 5.00000000e-01 6.57564442e-01] [2.12575555e-01 0.00000000e+00 9.39187577e-01] [7.87424445e-01 0.00000000e+00 6.08124229e-02] [7.12575555e-01 5.00000000e-01 9.39187577e-01] [2.87424445e-01 5.00000000e-01 6.08124229e-02] [7.27205583e-01 0.00000000e+00 4.19390573e-01] [2.72794417e-01 3.02779664e-34 5.80609427e-01] [2.27205583e-01 5.00000000e-01 4.19390573e-01] [7.72794417e-01 5.00000000e-01 5.80609427e-01]] cellpar = Cell([[9.475753310769685, -2.1194807607608046e-19, 0.02537623756322518], [-5.2791604824332265e-20, 2.5443319645752056, -1.9644272587208376e-18], [0.5346141501817452, -3.264914485862931e-18, 4.1980817505578365]]) forces = [[ 4.54586962e-09 -5.95651297e-27 7.56551423e-09] [-4.54586962e-09 5.95645025e-27 -7.56551423e-09] [ 4.54586962e-09 -5.95651297e-27 7.56551423e-09] [-4.54586962e-09 5.95651297e-27 -7.56551423e-09] [-1.22278868e-09 -5.95335783e-27 7.71245718e-09] [ 1.22278868e-09 5.95335783e-27 -7.71245718e-09] [-1.22278868e-09 -5.95335783e-27 7.71245718e-09] [ 1.22278868e-09 5.95335783e-27 -7.71245718e-09] [-6.35724231e-10 -2.96863568e-27 3.84648889e-09] [ 6.35724231e-10 2.96863568e-27 -3.84648889e-09] [-6.35724231e-10 -2.96863568e-27 3.84648889e-09] [ 6.35724231e-10 2.96863568e-27 -3.84648889e-09] [-1.34411581e-10 -6.17855158e-27 7.97448856e-09] [ 1.34411581e-10 6.17855158e-27 -7.97448856e-09] [-1.34411581e-10 -6.17855158e-27 7.97448856e-09] [ 1.34411581e-10 6.17855158e-27 -7.97448856e-09]] stress = [-9.61644666e-10 -1.13716038e-09 -1.16182461e-09 -2.52499195e-25 7.73591449e-11 -1.82298809e-29] energy per atom = -8.296434599883831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0