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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 10:17:03 -125.230201 1.018912 BFGS: 1 10:17:04 -125.422598 0.451401 BFGS: 2 10:17:04 -125.472797 0.471066 BFGS: 3 10:17:05 -125.523648 0.484355 BFGS: 4 10:17:05 -125.574108 0.479780 BFGS: 5 10:17:06 -125.609526 0.456661 BFGS: 6 10:17:06 -125.642615 0.422302 BFGS: 7 10:17:07 -125.684310 0.386761 BFGS: 8 10:17:07 -125.728890 0.369530 BFGS: 9 10:17:08 -125.775957 0.394720 BFGS: 10 10:17:08 -125.824149 0.402649 BFGS: 11 10:17:09 -125.872205 0.398985 BFGS: 12 10:17:10 -125.919110 0.387629 BFGS: 13 10:17:10 -125.964143 0.371534 BFGS: 14 10:17:11 -126.006876 0.352911 BFGS: 15 10:17:12 -126.047118 0.333422 BFGS: 16 10:17:12 -126.084848 0.313368 BFGS: 17 10:17:13 -126.120109 0.295654 BFGS: 18 10:17:14 -126.153239 0.279475 BFGS: 19 10:17:15 -126.184432 0.265255 BFGS: 20 10:17:15 -126.213950 0.253110 BFGS: 21 10:17:16 -126.242065 0.242995 BFGS: 22 10:17:16 -126.269035 0.234760 BFGS: 23 10:17:17 -126.295092 0.228194 BFGS: 24 10:17:18 -126.320440 0.223061 BFGS: 25 10:17:18 -126.345249 0.219095 BFGS: 26 10:17:19 -126.369664 0.216164 BFGS: 27 10:17:19 -126.393799 0.213840 BFGS: 28 10:17:20 -126.417747 0.212124 BFGS: 29 10:17:20 -126.441604 0.210588 BFGS: 30 10:17:21 -126.465463 0.208920 BFGS: 31 10:17:21 -126.489355 0.206961 BFGS: 32 10:17:22 -126.513286 0.204701 BFGS: 33 10:17:22 -126.537247 0.202184 BFGS: 34 10:17:23 -126.561222 0.199487 BFGS: 35 10:17:23 -126.585190 0.196695 BFGS: 36 10:17:24 -126.609161 0.193851 BFGS: 37 10:17:24 -126.633130 0.191104 BFGS: 38 10:17:25 -126.656932 0.188528 BFGS: 39 10:17:25 -126.680651 0.186142 BFGS: 40 10:17:26 -126.704260 0.183986 BFGS: 41 10:17:26 -126.727685 0.182486 BFGS: 42 10:17:27 -126.751003 0.181014 BFGS: 43 10:17:27 -126.774212 0.179378 BFGS: 44 10:17:28 -126.797295 0.177574 BFGS: 45 10:17:28 -126.820233 0.175600 BFGS: 46 10:17:29 -126.843006 0.173459 BFGS: 47 10:17:30 -126.865596 0.171158 BFGS: 48 10:17:30 -126.887985 0.168701 BFGS: 49 10:17:31 -126.910155 0.166092 BFGS: 50 10:17:31 -126.932088 0.163337 BFGS: 51 10:17:31 -126.953767 0.160442 BFGS: 52 10:17:32 -126.975177 0.157410 BFGS: 53 10:17:32 -126.996300 0.154247 BFGS: 54 10:17:33 -127.017122 0.150959 BFGS: 55 10:17:34 -127.037628 0.147549 BFGS: 56 10:17:34 -127.057804 0.144023 BFGS: 57 10:17:35 -127.077637 0.140386 BFGS: 58 10:17:35 -127.097112 0.136643 BFGS: 59 10:17:36 -127.115939 0.133813 BFGS: 60 10:17:36 -127.134682 0.132346 BFGS: 61 10:17:37 -127.153035 0.130752 BFGS: 62 10:17:37 -127.170983 0.129215 BFGS: 63 10:17:38 -127.188519 0.127643 BFGS: 64 10:17:38 -127.205633 0.126080 BFGS: 65 10:17:39 -127.222318 0.124508 BFGS: 66 10:17:39 -127.238383 0.123129 BFGS: 67 10:17:40 -127.254198 0.121483 BFGS: 68 10:17:40 -127.269561 0.119932 BFGS: 69 10:17:40 -127.284468 0.118344 BFGS: 70 10:17:41 -127.298913 0.116800 BFGS: 71 10:17:41 -127.312892 0.115252 BFGS: 72 10:17:42 -127.326400 0.113721 BFGS: 73 10:17:42 -127.339436 0.112204 BFGS: 74 10:17:43 -127.351762 0.110703 BFGS: 75 10:17:43 -127.363860 0.109268 BFGS: 76 10:17:44 -127.375482 0.107805 BFGS: 77 10:17:44 -127.386624 0.106361 BFGS: 78 10:17:45 -127.397288 0.104924 BFGS: 79 10:17:45 -127.407475 0.103499 BFGS: 80 10:17:46 -127.417186 0.102083 BFGS: 81 10:17:46 -127.426424 0.100674 BFGS: 82 10:17:47 -127.435192 0.099269 BFGS: 83 10:17:47 -127.443494 0.097866 BFGS: 84 10:17:48 -127.451336 0.096461 BFGS: 85 10:17:48 -127.458729 0.095042 BFGS: 86 10:17:48 -127.465668 0.093625 BFGS: 87 10:17:49 -127.472168 0.092187 BFGS: 88 10:17:49 -127.478238 0.090723 BFGS: 89 10:17:49 -127.483890 0.089227 BFGS: 90 10:17:50 -127.489136 0.087689 BFGS: 91 10:17:50 -127.493990 0.086097 BFGS: 92 10:17:51 -127.498469 0.084440 BFGS: 93 10:17:51 -127.502593 0.082700 BFGS: 94 10:17:51 -127.506384 0.080861 BFGS: 95 10:17:52 -127.509869 0.078899 BFGS: 96 10:17:52 -127.513085 0.076788 BFGS: 97 10:17:52 -127.516059 0.074489 BFGS: 98 10:17:53 -127.518839 0.075899 BFGS: 99 10:17:53 -127.521482 0.079067 BFGS: 100 10:17:54 -127.524051 0.081986 BFGS: 101 10:17:54 -127.526625 0.084575 BFGS: 102 10:17:54 -127.529298 0.086735 BFGS: 103 10:17:55 -127.532186 0.088094 BFGS: 104 10:17:55 -127.535418 0.088255 BFGS: 105 10:17:55 -127.539153 0.087299 BFGS: 106 10:17:56 -127.543648 0.084491 BFGS: 107 10:17:56 -127.549367 0.078443 BFGS: 108 10:17:56 -127.557462 0.066268 BFGS: 109 10:17:57 -127.563290 0.049576 BFGS: 110 10:17:57 -127.566818 0.047748 BFGS: 111 10:17:58 -127.569335 0.045444 BFGS: 112 10:17:58 -127.571320 0.041971 BFGS: 113 10:17:58 -127.572880 0.037641 BFGS: 114 10:17:59 -127.574086 0.032452 BFGS: 115 10:17:59 -127.575049 0.026644 BFGS: 116 10:17:59 -127.575989 0.029191 BFGS: 117 10:18:00 -127.578519 0.041276 BFGS: 118 10:18:00 -127.581562 0.051714 BFGS: 119 10:18:01 -127.583279 0.050178 BFGS: 120 10:18:01 -127.584465 0.043013 BFGS: 121 10:18:01 -127.585271 0.034446 BFGS: 122 10:18:02 -127.585750 0.025537 BFGS: 123 10:18:02 -127.586012 0.022675 BFGS: 124 10:18:02 -127.586349 0.021120 BFGS: 125 10:18:03 -127.587217 0.028359 BFGS: 126 10:18:03 -127.588308 0.035994 BFGS: 127 10:18:03 -127.589594 0.037909 BFGS: 128 10:18:04 -127.590741 0.036438 BFGS: 129 10:18:04 -127.591757 0.033595 BFGS: 130 10:18:04 -127.592575 0.031589 BFGS: 131 10:18:05 -127.593116 0.032867 BFGS: 132 10:18:05 -127.593575 0.034924 BFGS: 133 10:18:05 -127.594318 0.037057 BFGS: 134 10:18:06 -127.595464 0.043599 BFGS: 135 10:18:06 -127.597118 0.051704 BFGS: 136 10:18:06 -127.599216 0.057635 BFGS: 137 10:18:07 -127.601757 0.060959 BFGS: 138 10:18:07 -127.604727 0.061583 BFGS: 139 10:18:07 -127.607988 0.058442 BFGS: 140 10:18:08 -127.611648 0.049138 BFGS: 141 10:18:08 -127.615281 0.023542 BFGS: 142 10:18:08 -127.616114 0.012806 BFGS: 143 10:18:09 -127.616618 0.005554 BFGS: 144 10:18:09 -127.616725 0.004548 BFGS: 145 10:18:09 -127.616742 0.004885 BFGS: 146 10:18:10 -127.616766 0.004646 BFGS: 147 10:18:10 -127.616804 0.005018 BFGS: 148 10:18:10 -127.616853 0.003760 BFGS: 149 10:18:11 -127.616882 0.002447 BFGS: 150 10:18:11 -127.616886 0.001394 BFGS: 151 10:18:11 -127.616884 0.001351 BFGS: 152 10:18:12 -127.616885 0.001409 BFGS: 153 10:18:12 -127.616885 0.001405 BFGS: 154 10:18:12 -127.616885 0.001397 BFGS: 155 10:18:12 -127.616885 0.001358 BFGS: 156 10:18:13 -127.616887 0.001873 BFGS: 157 10:18:13 -127.616890 0.003498 BFGS: 158 10:18:13 -127.616899 0.005858 BFGS: 159 10:18:14 -127.616925 0.009862 BFGS: 160 10:18:14 -127.616973 0.013191 BFGS: 161 10:18:14 -127.617027 0.015121 BFGS: 162 10:18:15 -127.617089 0.016121 BFGS: 163 10:18:15 -127.617155 0.016543 BFGS: 164 10:18:15 -127.617224 0.016520 BFGS: 165 10:18:16 -127.617294 0.016157 BFGS: 166 10:18:16 -127.617363 0.015511 BFGS: 167 10:18:16 -127.617430 0.014631 BFGS: 168 10:18:17 -127.617495 0.013550 BFGS: 169 10:18:17 -127.617554 0.012291 BFGS: 170 10:18:17 -127.617608 0.010872 BFGS: 171 10:18:18 -127.617656 0.009303 BFGS: 172 10:18:18 -127.617696 0.007586 BFGS: 173 10:18:18 -127.617727 0.005717 BFGS: 174 10:18:19 -127.617748 0.003678 BFGS: 175 10:18:19 -127.617758 0.001409 BFGS: 176 10:18:19 -127.617760 0.000369 BFGS: 177 10:18:20 -127.617760 0.000208 BFGS: 178 10:18:20 -127.617761 0.000017 BFGS: 179 10:18:20 -127.617761 0.000005 BFGS: 180 10:18:21 -127.617761 0.000001 BFGS: 181 10:18:21 -127.617761 0.000000 BFGS: 182 10:18:21 -127.617761 0.000000 BFGS: 183 10:18:22 -127.617761 0.000000 Minimization converged after 183 steps. Maximum force component: 7.805667952116755e-09 eV/Angstrom Maximum stress component: 8.829837195842576e-11 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 = [[6.52051863e-01 0.00000000e+00 6.81827259e-01] [1.00000000e+00 6.52051863e-01 6.81827259e-01] [3.47948137e-01 3.47948137e-01 6.81827259e-01] [3.47948137e-01 1.92585508e-32 1.81827259e-01] [1.00000000e+00 3.47948137e-01 1.81827259e-01] [6.52051863e-01 6.52051863e-01 1.81827259e-01] [5.53225497e-01 9.83413865e-33 5.22700403e-01] [1.00000000e+00 5.53225497e-01 5.22700403e-01] [4.46774503e-01 4.46774503e-01 5.22700403e-01] [4.46774503e-01 4.50732109e-33 2.27004032e-02] [1.00000000e+00 4.46774503e-01 2.27004032e-02] [5.53225497e-01 5.53225497e-01 2.27004032e-02] [7.84038773e-01 1.05553171e-01 9.72111390e-01] [8.94446829e-01 6.78485602e-01 9.72111390e-01] [3.21514398e-01 2.15961227e-01 9.72111390e-01] [2.15961227e-01 8.94446829e-01 4.72111390e-01] [1.05553171e-01 3.21514398e-01 4.72111390e-01] [6.78485602e-01 7.84038773e-01 4.72111390e-01] [8.94446829e-01 2.15961227e-01 4.72111390e-01] [3.21514398e-01 1.05553171e-01 4.72111390e-01] [7.84038773e-01 6.78485602e-01 4.72111390e-01] [1.05553171e-01 7.84038773e-01 9.72111390e-01] [6.78485602e-01 8.94446829e-01 9.72111390e-01] [2.15961227e-01 3.21514398e-01 9.72111390e-01] [6.56448186e-01 0.00000000e+00 5.66536452e-01] [1.00000000e+00 6.56448186e-01 5.66536452e-01] [3.43551814e-01 3.43551814e-01 5.66536452e-01] [3.43551814e-01 0.00000000e+00 6.65364520e-02] [1.00000000e+00 3.43551814e-01 6.65364520e-02] [6.56448186e-01 6.56448186e-01 6.65364520e-02] [3.21551789e-01 0.00000000e+00 4.34713104e-01] [1.00000000e+00 3.21551789e-01 4.34713104e-01] [6.78448211e-01 6.78448211e-01 4.34713104e-01] [6.78448211e-01 0.00000000e+00 9.34713104e-01] [1.00000000e+00 6.78448211e-01 9.34713104e-01] [3.21551789e-01 3.21551789e-01 9.34713104e-01]] cellpar = Cell([[8.683682757356706, 2.0129719677774868e-17, -2.066243114375528e-37], [-4.341841378678353, 7.5202898662758075, 1.0358570190053738e-37], [5.477998602809046e-37, 2.614316616051384e-37, 8.400040531467932]]) forces = [[ 7.34692168e-10 1.70309623e-27 7.69652060e-09] [-3.67346084e-10 6.36262082e-10 7.69652060e-09] [-3.67346084e-10 -6.36262082e-10 7.69652060e-09] [-7.34692168e-10 -1.70383779e-27 7.69652060e-09] [ 3.67346084e-10 -6.36262082e-10 7.69652060e-09] [ 3.67346084e-10 6.36262082e-10 7.69652060e-09] [-2.42358837e-10 -5.61566919e-28 -1.40767401e-09] [ 1.21179419e-10 -2.09888910e-10 -1.40767401e-09] [ 1.21179419e-10 2.09888910e-10 -1.40767401e-09] [ 2.42358837e-10 5.61752308e-28 -1.40767401e-09] [-1.21179419e-10 2.09888910e-10 -1.40767401e-09] [-1.21179419e-10 -2.09888910e-10 -1.40767401e-09] [-2.71564869e-09 -7.44532848e-09 -1.69959682e-09] [ 7.80566795e-09 1.37084349e-09 -1.69959682e-09] [-5.09001926e-09 6.07448500e-09 -1.69959682e-09] [ 2.71564869e-09 7.44532848e-09 -1.69959682e-09] [-7.80566795e-09 -1.37084349e-09 -1.69959682e-09] [ 5.09001926e-09 -6.07448500e-09 -1.69959682e-09] [ 5.09001926e-09 6.07448500e-09 -1.69959682e-09] [ 2.71564869e-09 -7.44532848e-09 -1.69959682e-09] [-7.80566795e-09 1.37084349e-09 -1.69959682e-09] [-5.09001926e-09 -6.07448500e-09 -1.69959682e-09] [-2.71564869e-09 7.44532848e-09 -1.69959682e-09] [ 7.80566795e-09 -1.37084349e-09 -1.69959682e-09] [-1.53175438e-09 -3.55176175e-27 -6.31181244e-09] [ 7.65877192e-10 -1.32653821e-09 -6.31181244e-09] [ 7.65877192e-10 1.32653821e-09 -6.31181244e-09] [ 1.53175438e-09 3.55077301e-27 -6.31181244e-09] [-7.65877192e-10 1.32653821e-09 -6.31181244e-09] [-7.65877192e-10 -1.32653821e-09 -6.31181244e-09] [-4.69962399e-09 -1.08942388e-26 3.42216157e-09] [ 2.34981200e-09 -4.06999377e-09 3.42216157e-09] [ 2.34981200e-09 4.06999377e-09 3.42216157e-09] [ 4.69962399e-09 1.08962163e-26 3.42216157e-09] [-2.34981200e-09 4.06999377e-09 3.42216157e-09] [-2.34981200e-09 -4.06999377e-09 3.42216157e-09]] stress = [ 5.19665778e-11 5.19665778e-11 -8.82983720e-11 -4.16258598e-33 7.20981040e-33 9.57680992e-27] energy per atom = -3.5092439462678446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0