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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== 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 16:33:38 -135.973541 0.337341 BFGS: 1 16:33:38 -135.995417 0.269408 BFGS: 2 16:33:38 -136.005303 0.241722 BFGS: 3 16:33:38 -136.013020 0.224263 BFGS: 4 16:33:38 -136.040978 0.234681 BFGS: 5 16:33:38 -136.073118 0.277150 BFGS: 6 16:33:38 -136.106718 0.315417 BFGS: 7 16:33:38 -136.141263 0.323443 BFGS: 8 16:33:38 -136.175063 0.307499 BFGS: 9 16:33:38 -136.206150 0.272300 BFGS: 10 16:33:38 -136.232598 0.222080 BFGS: 11 16:33:39 -136.252735 0.161000 BFGS: 12 16:33:39 -136.265029 0.094689 BFGS: 13 16:33:40 -136.268637 0.053489 BFGS: 14 16:33:40 -136.269344 0.043490 BFGS: 15 16:33:41 -136.270572 0.041762 BFGS: 16 16:33:41 -136.271236 0.042134 BFGS: 17 16:33:42 -136.272490 0.055074 BFGS: 18 16:33:43 -136.274160 0.068465 BFGS: 19 16:33:43 -136.276379 0.078744 BFGS: 20 16:33:44 -136.278451 0.077669 BFGS: 21 16:33:44 -136.280215 0.061812 BFGS: 22 16:33:45 -136.281632 0.045109 BFGS: 23 16:33:46 -136.282506 0.039618 BFGS: 24 16:33:46 -136.283136 0.032638 BFGS: 25 16:33:47 -136.283880 0.040650 BFGS: 26 16:33:47 -136.285129 0.050484 BFGS: 27 16:33:48 -136.287343 0.060246 BFGS: 28 16:33:48 -136.290494 0.055129 BFGS: 29 16:33:49 -136.292943 0.034794 BFGS: 30 16:33:49 -136.294433 0.028703 BFGS: 31 16:33:49 -136.294868 0.031242 BFGS: 32 16:33:50 -136.295172 0.028106 BFGS: 33 16:33:51 -136.295631 0.024271 BFGS: 34 16:33:51 -136.296253 0.021300 BFGS: 35 16:33:52 -136.296656 0.016772 BFGS: 36 16:33:52 -136.296830 0.014113 BFGS: 37 16:33:53 -136.296915 0.013117 BFGS: 38 16:33:53 -136.297030 0.012343 BFGS: 39 16:33:54 -136.297229 0.015002 BFGS: 40 16:33:54 -136.297433 0.018622 BFGS: 41 16:33:55 -136.297627 0.015274 BFGS: 42 16:33:55 -136.297731 0.015176 BFGS: 43 16:33:55 -136.297728 0.015751 BFGS: 44 16:33:56 -136.297731 0.015788 BFGS: 45 16:33:57 -136.297747 0.015643 BFGS: 46 16:33:57 -136.297788 0.015252 BFGS: 47 16:33:58 -136.297896 0.014954 BFGS: 48 16:33:58 -136.297957 0.024186 BFGS: 49 16:33:58 -136.298331 0.036473 BFGS: 50 16:33:59 -136.298960 0.043690 BFGS: 51 16:33:59 -136.299656 0.048069 BFGS: 52 16:34:00 -136.300400 0.050550 BFGS: 53 16:34:00 -136.301174 0.051653 BFGS: 54 16:34:00 -136.301963 0.051690 BFGS: 55 16:34:01 -136.302752 0.050876 BFGS: 56 16:34:01 -136.303528 0.049375 BFGS: 57 16:34:02 -136.304281 0.047310 BFGS: 58 16:34:02 -136.304969 0.044779 BFGS: 59 16:34:02 -136.305626 0.041256 BFGS: 60 16:34:03 -136.306232 0.037249 BFGS: 61 16:34:03 -136.306780 0.033131 BFGS: 62 16:34:03 -136.307264 0.028879 BFGS: 63 16:34:04 -136.307678 0.024485 BFGS: 64 16:34:04 -136.308018 0.019985 BFGS: 65 16:34:04 -136.308282 0.015361 BFGS: 66 16:34:05 -136.308466 0.010517 BFGS: 67 16:34:05 -136.308567 0.005401 BFGS: 68 16:34:05 -136.308581 0.000379 BFGS: 69 16:34:06 -136.308582 0.000187 BFGS: 70 16:34:06 -136.308582 0.000054 BFGS: 71 16:34:06 -136.308582 0.000047 BFGS: 72 16:34:07 -136.308582 0.000016 BFGS: 73 16:34:07 -136.308582 0.000006 BFGS: 74 16:34:08 -136.308582 0.000001 BFGS: 75 16:34:08 -136.308582 0.000000 BFGS: 76 16:34:08 -136.308582 0.000000 BFGS: 77 16:34:09 -136.308582 0.000000 Minimization converged after 77 steps. Maximum force component: 7.734011732679106e-09 eV/Angstrom Maximum stress component: 2.010413991732335e-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 9.73752234e-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 1.14099051e-32 1.96161890e-01] [1.00000000e+00 3.22296998e-01 1.96161890e-01] [6.77703002e-01 6.77703002e-01 1.96161890e-01] [5.64290938e-01 0.00000000e+00 5.08219527e-01] [1.00000000e+00 5.64290938e-01 5.08219527e-01] [4.35709062e-01 4.35709062e-01 5.08219527e-01] [4.35709062e-01 3.00595387e-33 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 0.00000000e+00 5.52621855e-01] [1.00000000e+00 6.84059997e-01 5.52621855e-01] [3.15940003e-01 3.15940003e-01 5.52621855e-01] [3.15940003e-01 8.02998602e-33 5.26218551e-02] [1.00000000e+00 3.15940003e-01 5.26218551e-02] [6.84059997e-01 6.84059997e-01 5.26218551e-02] [3.45903180e-01 3.81031668e-33 4.35120258e-01] [1.00000000e+00 3.45903180e-01 4.35120258e-01] [6.54096820e-01 6.54096820e-01 4.35120258e-01] [6.54096820e-01 1.15156661e-32 9.35120258e-01] [1.00000000e+00 6.54096820e-01 9.35120258e-01] [3.45903180e-01 3.45903180e-01 9.35120258e-01]] cellpar = Cell([[7.879107357945391, -1.2506638771297545e-18, -6.86821757784442e-38], [-3.9395536789726955, 6.823507131125601, -1.3160547262997553e-37], [-1.9806799269508314e-36, 7.612277830970081e-37, 7.067780624798075]]) forces = [[-1.14256838e-09 1.81305717e-28 -4.21056412e-09] [ 5.71284189e-10 -9.89493240e-10 -4.21056412e-09] [ 5.71284189e-10 9.89493240e-10 -4.21056412e-09] [ 1.14256838e-09 -1.81417859e-28 -4.21056412e-09] [-5.71284189e-10 9.89493240e-10 -4.21056412e-09] [-5.71284189e-10 -9.89493240e-10 -4.21056412e-09] [ 5.81318966e-10 -9.22737308e-29 1.04190574e-10] [-2.90659483e-10 5.03436992e-10 1.04190574e-10] [-2.90659483e-10 -5.03436992e-10 1.04190574e-10] [-5.81318966e-10 9.24980141e-29 1.04190574e-10] [ 2.90659483e-10 -5.03436992e-10 1.04190574e-10] [ 2.90659483e-10 5.03436992e-10 1.04190574e-10] [-1.83202959e-09 2.47072023e-09 1.77705192e-09] [-1.22369169e-09 -2.82194429e-09 1.77705192e-09] [ 3.05572128e-09 3.51224054e-10 1.77705192e-09] [ 1.83202959e-09 -2.47072023e-09 1.77705192e-09] [ 1.22369169e-09 2.82194429e-09 1.77705192e-09] [-3.05572128e-09 -3.51224054e-10 1.77705192e-09] [-3.05572128e-09 3.51224054e-10 1.77705192e-09] [ 1.83202959e-09 2.47072023e-09 1.77705192e-09] [ 1.22369169e-09 -2.82194429e-09 1.77705192e-09] [ 3.05572128e-09 -3.51224054e-10 1.77705192e-09] [-1.83202959e-09 -2.47072023e-09 1.77705192e-09] [-1.22369169e-09 2.82194429e-09 1.77705192e-09] [ 4.24317920e-09 -6.74424057e-28 7.73401173e-09] [-2.12158960e-09 3.67470098e-09 7.73401173e-09] [-2.12158960e-09 -3.67470098e-09 7.73401173e-09] [-4.24317920e-09 6.73078358e-28 7.73401173e-09] [ 2.12158960e-09 -3.67470098e-09 7.73401173e-09] [ 2.12158960e-09 3.67470098e-09 7.73401173e-09] [-5.23230023e-09 8.28737492e-28 -7.18174134e-09] [ 2.61615011e-09 -4.53130492e-09 -7.18174134e-09] [ 2.61615011e-09 4.53130492e-09 -7.18174134e-09] [ 5.23230023e-09 -8.34120290e-28 -7.18174134e-09] [-2.61615011e-09 4.53130492e-09 -7.18174134e-09] [-2.61615011e-09 -4.53130492e-09 -7.18174134e-09]] stress = [-2.01041399e-10 -2.01041399e-10 1.61448088e-11 -1.09048191e-32 -5.63406740e-47 -4.88492824e-26] energy per atom = -3.7501353121936694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0