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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_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 16:37:18 -135.974147 0.335015 BFGS: 1 16:37:19 -135.996164 0.269340 BFGS: 2 16:37:19 -136.006057 0.241442 BFGS: 3 16:37:19 -136.013749 0.224296 BFGS: 4 16:37:20 -136.042502 0.233081 BFGS: 5 16:37:20 -136.074544 0.284812 BFGS: 6 16:37:20 -136.108535 0.320460 BFGS: 7 16:37:21 -136.143671 0.325299 BFGS: 8 16:37:21 -136.178010 0.305887 BFGS: 9 16:37:21 -136.209392 0.267439 BFGS: 10 16:37:22 -136.235805 0.214736 BFGS: 11 16:37:22 -136.255608 0.152627 BFGS: 12 16:37:22 -136.267585 0.088449 BFGS: 13 16:37:22 -136.271041 0.055734 BFGS: 14 16:37:22 -136.271920 0.046477 BFGS: 15 16:37:23 -136.273247 0.041032 BFGS: 16 16:37:23 -136.274004 0.041168 BFGS: 17 16:37:24 -136.275282 0.056911 BFGS: 18 16:37:24 -136.276889 0.067790 BFGS: 19 16:37:25 -136.278979 0.072731 BFGS: 20 16:37:25 -136.280809 0.067361 BFGS: 21 16:37:26 -136.282281 0.050188 BFGS: 22 16:37:26 -136.283405 0.037782 BFGS: 23 16:37:26 -136.284149 0.033930 BFGS: 24 16:37:27 -136.284711 0.030592 BFGS: 25 16:37:27 -136.285444 0.043511 BFGS: 26 16:37:28 -136.286703 0.053276 BFGS: 27 16:37:28 -136.288865 0.063692 BFGS: 28 16:37:29 -136.291731 0.057220 BFGS: 29 16:37:29 -136.293952 0.035804 BFGS: 30 16:37:30 -136.295189 0.041066 BFGS: 31 16:37:30 -136.295743 0.041697 BFGS: 32 16:37:31 -136.296443 0.035117 BFGS: 33 16:37:31 -136.297355 0.025253 BFGS: 34 16:37:32 -136.298208 0.020704 BFGS: 35 16:37:32 -136.298609 0.016333 BFGS: 36 16:37:32 -136.298747 0.014413 BFGS: 37 16:37:33 -136.298820 0.013722 BFGS: 38 16:37:33 -136.298947 0.012989 BFGS: 39 16:37:34 -136.299157 0.012865 BFGS: 40 16:37:34 -136.299428 0.016194 BFGS: 41 16:37:34 -136.299609 0.013841 BFGS: 42 16:37:35 -136.299643 0.015149 BFGS: 43 16:37:36 -136.299640 0.015568 BFGS: 44 16:37:36 -136.299643 0.015607 BFGS: 45 16:37:37 -136.299661 0.015490 BFGS: 46 16:37:37 -136.299706 0.015151 BFGS: 47 16:37:37 -136.299822 0.015572 BFGS: 48 16:37:38 -136.300103 0.025054 BFGS: 49 16:37:38 -136.300669 0.036128 BFGS: 50 16:37:39 -136.301295 0.043171 BFGS: 51 16:37:39 -136.301986 0.047394 BFGS: 52 16:37:39 -136.302724 0.049760 BFGS: 53 16:37:40 -136.303490 0.050778 BFGS: 54 16:37:40 -136.304270 0.050749 BFGS: 55 16:37:41 -136.305049 0.049883 BFGS: 56 16:37:41 -136.305815 0.048337 BFGS: 57 16:37:41 -136.306557 0.046233 BFGS: 58 16:37:42 -136.307264 0.043668 BFGS: 59 16:37:42 -136.307928 0.040718 BFGS: 60 16:37:43 -136.308542 0.037439 BFGS: 61 16:37:43 -136.309100 0.033873 BFGS: 62 16:37:43 -136.309597 0.030049 BFGS: 63 16:37:44 -136.310028 0.025985 BFGS: 64 16:37:44 -136.310390 0.021689 BFGS: 65 16:37:45 -136.310677 0.017156 BFGS: 66 16:37:45 -136.310887 0.012368 BFGS: 67 16:37:46 -136.311015 0.007271 BFGS: 68 16:37:46 -136.311055 0.001710 BFGS: 69 16:37:46 -136.311053 0.000414 BFGS: 70 16:37:46 -136.311053 0.000256 BFGS: 71 16:37:47 -136.311053 0.000058 BFGS: 72 16:37:47 -136.311053 0.000025 BFGS: 73 16:37:47 -136.311053 0.000005 BFGS: 74 16:37:48 -136.311053 0.000002 BFGS: 75 16:37:48 -136.311053 0.000000 BFGS: 76 16:37:49 -136.311053 0.000000 BFGS: 77 16:37:49 -136.311053 0.000000 Minimization converged after 77 steps. Maximum force component: 5.840208432811304e-09 eV/Angstrom Maximum stress component: 1.0619940283727166e-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 = [[6.78021286e-01 0.00000000e+00 6.96146976e-01] [1.00000000e+00 6.78021286e-01 6.96146976e-01] [3.21978714e-01 3.21978714e-01 6.96146976e-01] [3.21978714e-01 0.00000000e+00 1.96146976e-01] [1.00000000e+00 3.21978714e-01 1.96146976e-01] [6.78021286e-01 6.78021286e-01 1.96146976e-01] [5.64524396e-01 0.00000000e+00 5.08142201e-01] [1.00000000e+00 5.64524396e-01 5.08142201e-01] [4.35475604e-01 4.35475604e-01 5.08142201e-01] [4.35475604e-01 3.38674094e-33 8.14220137e-03] [1.00000000e+00 4.35475604e-01 8.14220137e-03] [5.64524396e-01 5.64524396e-01 8.14220137e-03] [7.78845911e-01 1.17377705e-01 9.79037098e-01] [8.82622295e-01 6.61468205e-01 9.79037098e-01] [3.38531795e-01 2.21154089e-01 9.79037098e-01] [2.21154089e-01 8.82622295e-01 4.79037098e-01] [1.17377705e-01 3.38531795e-01 4.79037098e-01] [6.61468205e-01 7.78845911e-01 4.79037098e-01] [8.82622295e-01 2.21154089e-01 4.79037098e-01] [3.38531795e-01 1.17377705e-01 4.79037098e-01] [7.78845911e-01 6.61468205e-01 4.79037098e-01] [1.17377705e-01 7.78845911e-01 9.79037098e-01] [6.61468205e-01 8.82622295e-01 9.79037098e-01] [2.21154089e-01 3.38531795e-01 9.79037098e-01] [6.84302146e-01 0.00000000e+00 5.52499614e-01] [1.00000000e+00 6.84302146e-01 5.52499614e-01] [3.15697854e-01 3.15697854e-01 5.52499614e-01] [3.15697854e-01 0.00000000e+00 5.24996143e-02] [1.00000000e+00 3.15697854e-01 5.24996143e-02] [6.84302146e-01 6.84302146e-01 5.24996143e-02] [3.46087527e-01 0.00000000e+00 4.35137012e-01] [1.00000000e+00 3.46087527e-01 4.35137012e-01] [6.53912473e-01 6.53912473e-01 4.35137012e-01] [6.53912473e-01 1.35465582e-33 9.35137012e-01] [1.00000000e+00 6.53912473e-01 9.35137012e-01] [3.46087527e-01 3.46087527e-01 9.35137012e-01]] cellpar = Cell([[7.879689002950379, -1.3129830132087978e-17, -2.1803463846512817e-37], [-3.9398445014751897, 6.8240108504759025, 1.9584567514629388e-37], [-2.2918016152458065e-37, 2.9699484065754876e-37, 7.06348651659552]]) forces = [[ 3.28607644e-09 -5.47577358e-27 -1.88487234e-09] [-1.64303822e-09 2.84582567e-09 -1.88487234e-09] [-1.64303822e-09 -2.84582567e-09 -1.88487234e-09] [-3.28607644e-09 5.47554928e-27 -1.88487234e-09] [ 1.64303822e-09 -2.84582567e-09 -1.88487234e-09] [ 1.64303822e-09 2.84582567e-09 -1.88487234e-09] [ 2.12911279e-09 -3.54749050e-27 -8.44953074e-11] [-1.06455640e-09 1.84386576e-09 -8.44953074e-11] [-1.06455640e-09 -1.84386576e-09 -8.44953074e-11] [-2.12911279e-09 3.54749050e-27 -8.44953074e-11] [ 1.06455640e-09 -1.84386576e-09 -8.44953074e-11] [ 1.06455640e-09 1.84386576e-09 -8.44953074e-11] [ 1.05369823e-10 -4.36433807e-09 3.01048950e-10] [ 3.72694272e-09 2.27342198e-09 3.01048950e-10] [-3.83231255e-09 2.09091609e-09 3.01048950e-10] [-1.05369823e-10 4.36433807e-09 3.01048950e-10] [-3.72694272e-09 -2.27342198e-09 3.01048950e-10] [ 3.83231255e-09 -2.09091609e-09 3.01048950e-10] [ 3.83231255e-09 2.09091609e-09 3.01048950e-10] [-1.05369823e-10 -4.36433807e-09 3.01048950e-10] [-3.72694272e-09 2.27342198e-09 3.01048950e-10] [-3.83231255e-09 -2.09091609e-09 3.01048950e-10] [ 1.05369823e-10 4.36433807e-09 3.01048950e-10] [ 3.72694272e-09 -2.27342198e-09 3.01048950e-10] [-1.84188422e-09 3.06821212e-27 2.09769504e-09] [ 9.20942110e-10 -1.59511853e-09 2.09769504e-09] [ 9.20942110e-10 1.59511853e-09 2.09769504e-09] [ 1.84188422e-09 -3.06776352e-27 2.09769504e-09] [-9.20942110e-10 1.59511853e-09 2.09769504e-09] [-9.20942110e-10 -1.59511853e-09 2.09769504e-09] [-5.84020843e-09 9.73146842e-27 -7.30427494e-10] [ 2.92010422e-09 -5.05776887e-09 -7.30427494e-10] [ 2.92010422e-09 5.05776887e-09 -7.30427494e-10] [ 5.84020843e-09 -9.73146842e-27 -7.30427494e-10] [-2.92010422e-09 5.05776887e-09 -7.30427494e-10] [-2.92010422e-09 -5.05776887e-09 -7.30427494e-10]] stress = [1.06199403e-10 1.06199403e-10 4.83031922e-11 1.53430917e-33 2.95277938e-34 8.24951343e-27] energy per atom = -3.750203939927312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0