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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:15:48 -43.221340 12.992656 BFGS: 1 15:15:48 -45.784366 4.124595 BFGS: 2 15:15:48 -45.309235 16.018952 BFGS: 3 15:15:48 -45.791758 3.089404 BFGS: 4 15:15:48 -45.796698 4.306163 BFGS: 5 15:15:48 -45.809229 0.368453 BFGS: 6 15:15:48 -45.808271 0.292439 BFGS: 7 15:15:48 -45.816339 0.252051 BFGS: 8 15:15:48 -45.846277 0.626028 BFGS: 9 15:15:48 -45.875426 0.880153 BFGS: 10 15:15:49 -45.904107 0.974341 BFGS: 11 15:15:49 -45.932185 0.980171 BFGS: 12 15:15:49 -45.959456 0.933431 BFGS: 13 15:15:49 -45.985745 0.854465 BFGS: 14 15:15:49 -46.010933 0.755834 BFGS: 15 15:15:49 -46.034955 0.645652 BFGS: 16 15:15:49 -46.057786 0.529292 BFGS: 17 15:15:49 -46.079437 0.423073 BFGS: 18 15:15:49 -46.099936 0.384609 BFGS: 19 15:15:49 -46.119326 0.346164 BFGS: 20 15:15:50 -46.137653 0.308181 BFGS: 21 15:15:50 -46.154969 0.270954 BFGS: 22 15:15:50 -46.171327 0.234683 BFGS: 23 15:15:50 -46.186777 0.263097 BFGS: 24 15:15:50 -46.201370 0.361400 BFGS: 25 15:15:50 -46.215154 0.454757 BFGS: 26 15:15:50 -46.228174 0.542970 BFGS: 27 15:15:51 -46.240473 0.625875 BFGS: 28 15:15:51 -46.252092 0.703328 BFGS: 29 15:15:51 -46.263067 0.775184 BFGS: 30 15:15:51 -46.273434 0.841293 BFGS: 31 15:15:51 -46.283225 0.901481 BFGS: 32 15:15:51 -46.292468 0.955545 BFGS: 33 15:15:51 -46.301191 1.003257 BFGS: 34 15:15:51 -46.309416 1.044388 BFGS: 35 15:15:51 -46.317168 1.078784 BFGS: 36 15:15:52 -46.324466 1.106331 BFGS: 37 15:15:52 -46.331333 1.126946 BFGS: 38 15:15:52 -46.337787 1.140580 BFGS: 39 15:15:52 -46.343847 1.147227 BFGS: 40 15:15:52 -46.349529 1.146930 BFGS: 41 15:15:52 -46.354850 1.139788 BFGS: 42 15:15:52 -46.359824 1.125977 BFGS: 43 15:15:52 -46.364465 1.105758 BFGS: 44 15:15:52 -46.368787 1.079480 BFGS: 45 15:15:52 -46.372802 1.047569 BFGS: 46 15:15:52 -46.376520 1.010434 BFGS: 47 15:15:52 -46.379953 0.968451 BFGS: 48 15:15:52 -46.383108 0.922014 BFGS: 49 15:15:52 -46.385995 0.871500 BFGS: 50 15:15:52 -46.388619 0.817274 BFGS: 51 15:15:52 -46.390989 0.759672 BFGS: 52 15:15:52 -46.393110 0.698990 BFGS: 53 15:15:52 -46.394988 0.635503 BFGS: 54 15:15:52 -46.396627 0.569283 BFGS: 55 15:15:52 -46.398033 0.500169 BFGS: 56 15:15:52 -46.399209 0.427906 BFGS: 57 15:15:52 -46.400158 0.352301 BFGS: 58 15:15:52 -46.400885 0.272924 BFGS: 59 15:15:53 -46.401392 0.188746 BFGS: 60 15:15:53 -46.401683 0.096959 BFGS: 61 15:15:53 -46.401759 0.012242 BFGS: 62 15:15:53 -46.401759 0.001937 BFGS: 63 15:15:53 -46.401759 0.002285 BFGS: 64 15:15:53 -46.401758 0.000726 BFGS: 65 15:15:53 -46.401758 0.001231 BFGS: 66 15:15:53 -46.401758 0.002412 BFGS: 67 15:15:53 -46.401757 0.005180 BFGS: 68 15:15:53 -46.401757 0.008960 BFGS: 69 15:15:53 -46.401756 0.014673 BFGS: 70 15:15:53 -46.401756 0.021023 BFGS: 71 15:15:53 -46.401757 0.022787 BFGS: 72 15:15:53 -46.401761 0.014859 BFGS: 73 15:15:53 -46.401766 0.016310 BFGS: 74 15:15:53 -46.401771 0.015769 BFGS: 75 15:15:53 -46.401773 0.003346 BFGS: 76 15:15:53 -46.401774 0.000303 BFGS: 77 15:15:53 -46.401774 0.000050 BFGS: 78 15:15:54 -46.401774 0.000006 BFGS: 79 15:15:54 -46.401774 0.000000 BFGS: 80 15:15:54 -46.401774 0.000000 Minimization converged after 80 steps. Maximum force component: 1.7638904922929927e-09 eV/Angstrom Maximum stress component: 2.4400466330552283e-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 = [[4.38606819e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 4.72164740e-34 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([[6.700839351299242, -9.879937029518275e-18, -3.6534475378103617e-36], [-3.350419675649621, 5.803097104903581, -1.850863824469949e-36], [8.643426680714916e-36, -1.0379578530534274e-35, 7.629077550490696]]) forces = [[ 1.65188444e-30 -1.33520229e-30 -1.95907585e-33] [ 8.81005033e-31 -1.52594548e-30 4.86691371e-67] [-1.44803846e-27 -2.26418121e-28 8.02437470e-30] [ 2.25537288e-28 -3.90642042e-28 1.24592991e-64] [-1.48509745e-27 1.20501709e-27 1.53956859e-09] [-3.38305933e-28 -9.76605106e-28 1.53956859e-09] [ 4.51074577e-28 7.81284085e-28 -1.53956859e-09] [-1.67215960e-27 9.43055168e-28 -1.53956859e-09] [ 2.13461622e-25 1.76389049e-09 -1.17544551e-32] [-1.52757398e-09 -8.81945246e-10 -3.91815171e-33] [ 1.52757398e-09 -8.81945246e-10 -2.73953737e-46] [-6.66646874e-27 -1.76389049e-09 1.11782755e-45] [ 1.52757398e-09 8.81945246e-10 -3.91815171e-33] [-1.52757398e-09 8.81945246e-10 2.73953737e-46]] stress = [ 2.44004663e-11 2.44004663e-11 -2.39346604e-11 1.33653599e-46 1.64599276e-31 -7.09068606e-27] energy per atom = -3.2222965926736613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0