element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 10:17:02 -135.973541 0.337341 BFGS: 1 10:17:02 -135.995417 0.269408 BFGS: 2 10:17:03 -136.005303 0.241722 BFGS: 3 10:17:03 -136.013020 0.224263 BFGS: 4 10:17:04 -136.040978 0.234681 BFGS: 5 10:17:04 -136.073118 0.277150 BFGS: 6 10:17:05 -136.106718 0.315417 BFGS: 7 10:17:05 -136.141263 0.323443 BFGS: 8 10:17:06 -136.175063 0.307499 BFGS: 9 10:17:06 -136.206150 0.272300 BFGS: 10 10:17:07 -136.232598 0.222080 BFGS: 11 10:17:08 -136.252735 0.161000 BFGS: 12 10:17:08 -136.265029 0.094689 BFGS: 13 10:17:09 -136.268637 0.053489 BFGS: 14 10:17:09 -136.269344 0.043490 BFGS: 15 10:17:10 -136.270572 0.041762 BFGS: 16 10:17:11 -136.271236 0.042134 BFGS: 17 10:17:11 -136.272490 0.055074 BFGS: 18 10:17:12 -136.274160 0.068465 BFGS: 19 10:17:13 -136.276379 0.078744 BFGS: 20 10:17:13 -136.278451 0.077669 BFGS: 21 10:17:14 -136.280215 0.061812 BFGS: 22 10:17:15 -136.281632 0.045109 BFGS: 23 10:17:15 -136.282506 0.039618 BFGS: 24 10:17:16 -136.283136 0.032638 BFGS: 25 10:17:17 -136.283880 0.040650 BFGS: 26 10:17:17 -136.285129 0.050484 BFGS: 27 10:17:18 -136.287343 0.060246 BFGS: 28 10:17:19 -136.290494 0.055129 BFGS: 29 10:17:19 -136.292943 0.034794 BFGS: 30 10:17:20 -136.294433 0.028703 BFGS: 31 10:17:20 -136.294868 0.031242 BFGS: 32 10:17:21 -136.295172 0.028106 BFGS: 33 10:17:22 -136.295631 0.024271 BFGS: 34 10:17:22 -136.296253 0.021300 BFGS: 35 10:17:23 -136.296656 0.016772 BFGS: 36 10:17:23 -136.296830 0.014113 BFGS: 37 10:17:24 -136.296915 0.013117 BFGS: 38 10:17:24 -136.297030 0.012343 BFGS: 39 10:17:25 -136.297229 0.015002 BFGS: 40 10:17:25 -136.297433 0.018622 BFGS: 41 10:17:25 -136.297627 0.015274 BFGS: 42 10:17:26 -136.297731 0.015176 BFGS: 43 10:17:27 -136.297728 0.015751 BFGS: 44 10:17:27 -136.297731 0.015788 BFGS: 45 10:17:28 -136.297747 0.015643 BFGS: 46 10:17:28 -136.297788 0.015252 BFGS: 47 10:17:29 -136.297896 0.014954 BFGS: 48 10:17:29 -136.297957 0.024186 BFGS: 49 10:17:30 -136.298331 0.036473 BFGS: 50 10:17:31 -136.298960 0.043690 BFGS: 51 10:17:31 -136.299656 0.048069 BFGS: 52 10:17:32 -136.300400 0.050550 BFGS: 53 10:17:32 -136.301174 0.051653 BFGS: 54 10:17:33 -136.301963 0.051690 BFGS: 55 10:17:34 -136.302752 0.050876 BFGS: 56 10:17:34 -136.303528 0.049375 BFGS: 57 10:17:35 -136.304281 0.047310 BFGS: 58 10:17:36 -136.304969 0.044779 BFGS: 59 10:17:36 -136.305626 0.041256 BFGS: 60 10:17:37 -136.306232 0.037249 BFGS: 61 10:17:37 -136.306780 0.033131 BFGS: 62 10:17:38 -136.307264 0.028879 BFGS: 63 10:17:39 -136.307678 0.024485 BFGS: 64 10:17:39 -136.308018 0.019985 BFGS: 65 10:17:40 -136.308282 0.015361 BFGS: 66 10:17:41 -136.308466 0.010517 BFGS: 67 10:17:41 -136.308567 0.005401 BFGS: 68 10:17:42 -136.308581 0.000379 BFGS: 69 10:17:42 -136.308582 0.000187 BFGS: 70 10:17:43 -136.308582 0.000054 BFGS: 71 10:17:43 -136.308582 0.000047 BFGS: 72 10:17:44 -136.308582 0.000016 BFGS: 73 10:17:45 -136.308582 0.000006 BFGS: 74 10:17:45 -136.308582 0.000001 BFGS: 75 10:17:46 -136.308582 0.000000 BFGS: 76 10:17:47 -136.308582 0.000000 BFGS: 77 10:17:47 -136.308582 0.000000 Minimization converged after 77 steps. Maximum force component: 7.733809045764952e-09 eV/Angstrom Maximum stress component: 2.0105448647363823e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.77703002e-01 2.25783743e-33 6.96161890e-01] [1.00000000e+00 6.77703002e-01 6.96161890e-01] [3.22296998e-01 3.22296998e-01 6.96161890e-01] [3.22296998e-01 0.00000000e+00 1.96161890e-01] [1.00000000e+00 3.22296998e-01 1.96161890e-01] [6.77703002e-01 6.77703002e-01 1.96161890e-01] [5.64290938e-01 1.35468207e-33 5.08219526e-01] [1.00000000e+00 5.64290938e-01 5.08219526e-01] [4.35709062e-01 4.35709062e-01 5.08219526e-01] [4.35709062e-01 0.00000000e+00 8.21952650e-03] [1.00000000e+00 4.35709062e-01 8.21952650e-03] [5.64290938e-01 5.64290938e-01 8.21952650e-03] [7.79057811e-01 1.17382227e-01 9.78938235e-01] [8.82617773e-01 6.61675583e-01 9.78938235e-01] [3.38324417e-01 2.20942189e-01 9.78938235e-01] [2.20942189e-01 8.82617773e-01 4.78938235e-01] [1.17382227e-01 3.38324417e-01 4.78938235e-01] [6.61675583e-01 7.79057811e-01 4.78938235e-01] [8.82617773e-01 2.20942189e-01 4.78938235e-01] [3.38324417e-01 1.17382227e-01 4.78938235e-01] [7.79057811e-01 6.61675583e-01 4.78938235e-01] [1.17382227e-01 7.79057811e-01 9.78938235e-01] [6.61675583e-01 8.82617773e-01 9.78938235e-01] [2.20942189e-01 3.38324417e-01 9.78938235e-01] [6.84059997e-01 2.48366917e-33 5.52621855e-01] [1.00000000e+00 6.84059997e-01 5.52621855e-01] [3.15940003e-01 3.15940003e-01 5.52621855e-01] [3.15940003e-01 0.00000000e+00 5.26218551e-02] [1.00000000e+00 3.15940003e-01 5.26218551e-02] [6.84059997e-01 6.84059997e-01 5.26218551e-02] [3.45903180e-01 0.00000000e+00 4.35120258e-01] [1.00000000e+00 3.45903180e-01 4.35120258e-01] [6.54096820e-01 6.54096820e-01 4.35120258e-01] [6.54096820e-01 0.00000000e+00 9.35120258e-01] [1.00000000e+00 6.54096820e-01 9.35120258e-01] [3.45903180e-01 3.45903180e-01 9.35120258e-01]] cellpar = Cell([[7.879107358271075, -1.5498351424950225e-17, -6.310662774612836e-38], [-3.9395536791355377, 6.823507131407655, -3.3438788189280825e-37], [-3.6214414579841843e-37, 1.5366574174591965e-36, 7.067780624603138]]) forces = [[-1.14255660e-09 2.24743019e-27 -4.21028525e-09] [ 5.71278301e-10 -9.89483043e-10 -4.21028525e-09] [ 5.71278301e-10 9.89483043e-10 -4.21028525e-09] [ 1.14255660e-09 -2.24737412e-27 -4.21028525e-09] [-5.71278301e-10 9.89483043e-10 -4.21028525e-09] [-5.71278301e-10 -9.89483043e-10 -4.21028525e-09] [ 5.80920925e-10 -1.14245803e-27 1.04073486e-10] [-2.90460463e-10 5.03092279e-10 1.04073486e-10] [-2.90460463e-10 -5.03092279e-10 1.04073486e-10] [-5.80920925e-10 1.14279446e-27 1.04073486e-10] [ 2.90460463e-10 -5.03092279e-10 1.04073486e-10] [ 2.90460463e-10 5.03092279e-10 1.04073486e-10] [-1.83186467e-09 2.47079151e-09 1.77715249e-09] [-1.22383588e-09 -2.82183709e-09 1.77715249e-09] [ 3.05570055e-09 3.51045585e-10 1.77715249e-09] [ 1.83186467e-09 -2.47079151e-09 1.77715249e-09] [ 1.22383588e-09 2.82183709e-09 1.77715249e-09] [-3.05570055e-09 -3.51045585e-10 1.77715249e-09] [-3.05570055e-09 3.51045585e-10 1.77715249e-09] [ 1.83186467e-09 2.47079151e-09 1.77715249e-09] [ 1.22383588e-09 -2.82183709e-09 1.77715249e-09] [ 3.05570055e-09 -3.51045585e-10 1.77715249e-09] [-1.83186467e-09 -2.47079151e-09 1.77715249e-09] [-1.22383588e-09 2.82183709e-09 1.77715249e-09] [ 4.24370610e-09 -8.34744922e-27 7.73380905e-09] [-2.12185305e-09 3.67515729e-09 7.73380905e-09] [-2.12185305e-09 -3.67515729e-09 7.73380905e-09] [-4.24370610e-09 8.34834635e-27 7.73380905e-09] [ 2.12185305e-09 -3.67515729e-09 7.73380905e-09] [ 2.12185305e-09 3.67515729e-09 7.73380905e-09] [-5.23197158e-09 1.02913859e-26 -7.18190042e-09] [ 2.61598579e-09 -4.53102030e-09 -7.18190042e-09] [ 2.61598579e-09 4.53102030e-09 -7.18190042e-09] [ 5.23197158e-09 -1.02884702e-26 -7.18190042e-09] [-2.61598579e-09 4.53102030e-09 -7.18190042e-09] [-2.61598579e-09 -4.53102030e-09 -7.18190042e-09]] stress = [-2.01054486e-10 -2.01054486e-10 1.61287796e-11 4.69276426e-47 1.88877007e-32 4.21697191e-26] energy per atom = -3.7501353121890713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0