element(s): ['N', 'O'] AFLOW prototype label: A2B5_hP14_194_bc_fh Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6013', '1.1782086', '0.42288663', '0.86938668'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.42288663] [0.86938668 0.73877336 0.25 ]] spacegroup = 194 cell = [[5.6013, 0, 0], [-2.80065, 4.8508680942178, 0], [0, 0, 6.5995]] ========================================= Step Time Energy fmax BFGS: 0 16:37:26 -43.221340 12.992656 BFGS: 1 16:37:26 -45.784366 4.124595 BFGS: 2 16:37:26 -45.309235 16.018952 BFGS: 3 16:37:27 -45.791758 3.089404 BFGS: 4 16:37:27 -45.796698 4.306163 BFGS: 5 16:37:27 -45.809229 0.368453 BFGS: 6 16:37:28 -45.808271 0.292439 BFGS: 7 16:37:28 -45.816339 0.252051 BFGS: 8 16:37:29 -45.846277 0.626028 BFGS: 9 16:37:29 -45.875426 0.880153 BFGS: 10 16:37:29 -45.904107 0.974341 BFGS: 11 16:37:30 -45.932185 0.980171 BFGS: 12 16:37:30 -45.959456 0.933431 BFGS: 13 16:37:31 -45.985745 0.854465 BFGS: 14 16:37:31 -46.010933 0.755834 BFGS: 15 16:37:31 -46.034955 0.645652 BFGS: 16 16:37:32 -46.057786 0.529292 BFGS: 17 16:37:32 -46.079437 0.423073 BFGS: 18 16:37:32 -46.099936 0.384609 BFGS: 19 16:37:32 -46.119326 0.346164 BFGS: 20 16:37:33 -46.137653 0.308181 BFGS: 21 16:37:33 -46.154969 0.270954 BFGS: 22 16:37:34 -46.171327 0.234683 BFGS: 23 16:37:34 -46.186777 0.263097 BFGS: 24 16:37:35 -46.201370 0.361400 BFGS: 25 16:37:35 -46.215154 0.454757 BFGS: 26 16:37:35 -46.228174 0.542970 BFGS: 27 16:37:36 -46.240473 0.625875 BFGS: 28 16:37:36 -46.252092 0.703328 BFGS: 29 16:37:37 -46.263067 0.775184 BFGS: 30 16:37:37 -46.273434 0.841293 BFGS: 31 16:37:37 -46.283225 0.901481 BFGS: 32 16:37:37 -46.292468 0.955545 BFGS: 33 16:37:37 -46.301191 1.003257 BFGS: 34 16:37:38 -46.309416 1.044388 BFGS: 35 16:37:38 -46.317168 1.078784 BFGS: 36 16:37:38 -46.324466 1.106331 BFGS: 37 16:37:38 -46.331333 1.126946 BFGS: 38 16:37:39 -46.337787 1.140580 BFGS: 39 16:37:39 -46.343847 1.147227 BFGS: 40 16:37:39 -46.349529 1.146930 BFGS: 41 16:37:39 -46.354850 1.139788 BFGS: 42 16:37:40 -46.359824 1.125977 BFGS: 43 16:37:40 -46.364465 1.105758 BFGS: 44 16:37:40 -46.368787 1.079480 BFGS: 45 16:37:40 -46.372802 1.047569 BFGS: 46 16:37:41 -46.376520 1.010434 BFGS: 47 16:37:41 -46.379953 0.968451 BFGS: 48 16:37:41 -46.383108 0.922014 BFGS: 49 16:37:41 -46.385995 0.871500 BFGS: 50 16:37:42 -46.388619 0.817274 BFGS: 51 16:37:42 -46.390989 0.759672 BFGS: 52 16:37:42 -46.393110 0.698990 BFGS: 53 16:37:42 -46.394988 0.635503 BFGS: 54 16:37:43 -46.396627 0.569283 BFGS: 55 16:37:43 -46.398033 0.500169 BFGS: 56 16:37:43 -46.399209 0.427906 BFGS: 57 16:37:43 -46.400158 0.352301 BFGS: 58 16:37:43 -46.400885 0.272924 BFGS: 59 16:37:43 -46.401392 0.188746 BFGS: 60 16:37:44 -46.401683 0.096959 BFGS: 61 16:37:44 -46.401759 0.012242 BFGS: 62 16:37:44 -46.401759 0.001937 BFGS: 63 16:37:44 -46.401759 0.002285 BFGS: 64 16:37:44 -46.401758 0.000726 BFGS: 65 16:37:44 -46.401758 0.001231 BFGS: 66 16:37:45 -46.401758 0.002412 BFGS: 67 16:37:45 -46.401757 0.005180 BFGS: 68 16:37:45 -46.401757 0.008960 BFGS: 69 16:37:45 -46.401756 0.014673 BFGS: 70 16:37:45 -46.401756 0.021023 BFGS: 71 16:37:45 -46.401757 0.022787 BFGS: 72 16:37:45 -46.401761 0.014859 BFGS: 73 16:37:46 -46.401766 0.016310 BFGS: 74 16:37:46 -46.401771 0.015769 BFGS: 75 16:37:46 -46.401773 0.003346 BFGS: 76 16:37:46 -46.401774 0.000303 BFGS: 77 16:37:46 -46.401774 0.000050 BFGS: 78 16:37:47 -46.401774 0.000006 BFGS: 79 16:37:47 -46.401774 0.000000 BFGS: 80 16:37:47 -46.401774 0.000000 Minimization converged after 80 steps. Maximum force component: 1.7651651942286731e-09 eV/Angstrom Maximum stress component: 2.4413787197043438e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.78459681e-34 2.40004110e-34 2.50000000e-01] [1.87750704e-33 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 4.06131032e-01] [6.66666667e-01 3.33333333e-01 9.06131032e-01] [6.66666667e-01 3.33333333e-01 5.93868968e-01] [3.33333333e-01 6.66666667e-01 9.38689683e-02] [8.89617980e-01 7.79235959e-01 2.50000000e-01] [2.20764041e-01 1.10382020e-01 2.50000000e-01] [8.89617980e-01 1.10382020e-01 2.50000000e-01] [1.10382020e-01 2.20764041e-01 7.50000000e-01] [7.79235959e-01 8.89617980e-01 7.50000000e-01] [1.10382020e-01 8.89617980e-01 7.50000000e-01]] cellpar = Cell([[6.700839351306288, 2.6140362299166553e-17, 1.031797031418121e-35], [-3.350419675653144, 5.8030971049096856, 5.684308950380202e-36], [-4.649144390934688e-35, -2.960794799679178e-35, 7.629077550442711]]) forces = [[-4.77542741e-68 -3.04121779e-68 7.83630341e-33] [-2.20251258e-31 3.81486370e-31 -7.83630341e-33] [ 1.52908404e-27 -1.05120357e-27 3.90276274e-64] [-1.52237670e-27 1.07426562e-27 -3.36856044e-64] [-7.52440244e-28 4.71445624e-28 1.53411034e-09] [ 1.32503157e-27 -7.32453830e-28 1.53411034e-09] [ 8.73956992e-28 -7.32453830e-28 -1.53411034e-09] [-1.12799617e-27 6.95175458e-28 -1.53411034e-09] [ 2.28140306e-25 1.76516519e-09 7.83630341e-33] [-1.52867790e-09 -8.82582597e-10 -3.91815171e-33] [ 1.52867790e-09 -8.82582597e-10 7.83630341e-33] [-2.28140306e-25 -1.76516519e-09 -7.83630341e-33] [ 1.52867790e-09 8.82582597e-10 3.91815171e-33] [-1.52867790e-09 8.82582597e-10 -7.83630341e-33]] stress = [ 2.44137872e-11 2.44137872e-11 -2.40481282e-11 -7.60251492e-31 -1.31679421e-30 -6.06593556e-27] energy per atom = -3.222296592673674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0