element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 17:03:54 -135.313186 0.559336 BFGS: 1 17:03:54 -135.350083 0.246140 BFGS: 2 17:03:55 -135.377349 0.195610 BFGS: 3 17:03:55 -135.385108 0.163042 BFGS: 4 17:03:55 -135.392483 0.141737 BFGS: 5 17:03:56 -135.401115 0.187587 BFGS: 6 17:03:56 -135.411584 0.184702 BFGS: 7 17:03:57 -135.418689 0.110919 BFGS: 8 17:03:57 -135.423739 0.105671 BFGS: 9 17:03:58 -135.427925 0.098057 BFGS: 10 17:03:59 -135.435192 0.130479 BFGS: 11 17:03:59 -135.444806 0.165027 BFGS: 12 17:04:00 -135.453678 0.156845 BFGS: 13 17:04:01 -135.459560 0.108427 BFGS: 14 17:04:02 -135.463256 0.121399 BFGS: 15 17:04:02 -135.466101 0.106649 BFGS: 16 17:04:03 -135.469107 0.097744 BFGS: 17 17:04:04 -135.472785 0.120981 BFGS: 18 17:04:04 -135.477866 0.118785 BFGS: 19 17:04:05 -135.483497 0.106016 BFGS: 20 17:04:06 -135.487403 0.099711 BFGS: 21 17:04:06 -135.489879 0.075212 BFGS: 22 17:04:06 -135.492232 0.080563 BFGS: 23 17:04:07 -135.495044 0.107819 BFGS: 24 17:04:08 -135.498459 0.100142 BFGS: 25 17:04:09 -135.501275 0.082470 BFGS: 26 17:04:09 -135.503233 0.068001 BFGS: 27 17:04:10 -135.505338 0.100672 BFGS: 28 17:04:11 -135.508947 0.150333 BFGS: 29 17:04:11 -135.514103 0.162496 BFGS: 30 17:04:13 -135.518793 0.107643 BFGS: 31 17:04:14 -135.521253 0.052349 BFGS: 32 17:04:15 -135.522686 0.070086 BFGS: 33 17:04:16 -135.524670 0.107788 BFGS: 34 17:04:16 -135.528129 0.138378 BFGS: 35 17:04:17 -135.532784 0.126619 BFGS: 36 17:04:18 -135.536671 0.085529 BFGS: 37 17:04:19 -135.539174 0.061036 BFGS: 38 17:04:19 -135.540321 0.052999 BFGS: 39 17:04:20 -135.541876 0.063911 BFGS: 40 17:04:21 -135.543639 0.069347 BFGS: 41 17:04:21 -135.545666 0.087658 BFGS: 42 17:04:22 -135.547621 0.077667 BFGS: 43 17:04:22 -135.549320 0.056526 BFGS: 44 17:04:23 -135.550589 0.055699 BFGS: 45 17:04:23 -135.551516 0.042462 BFGS: 46 17:04:24 -135.552399 0.052216 BFGS: 47 17:04:24 -135.553498 0.067901 BFGS: 48 17:04:25 -135.554578 0.061108 BFGS: 49 17:04:25 -135.555293 0.040489 BFGS: 50 17:04:25 -135.555817 0.034750 BFGS: 51 17:04:26 -135.556550 0.050264 BFGS: 52 17:04:26 -135.557789 0.073931 BFGS: 53 17:04:27 -135.559517 0.081931 BFGS: 54 17:04:27 -135.561019 0.052986 BFGS: 55 17:04:28 -135.561618 0.017942 BFGS: 56 17:04:28 -135.561746 0.018011 BFGS: 57 17:04:28 -135.561852 0.021250 BFGS: 58 17:04:29 -135.562110 0.031062 BFGS: 59 17:04:29 -135.562618 0.040304 BFGS: 60 17:04:29 -135.563499 0.042137 BFGS: 61 17:04:30 -135.564442 0.035038 BFGS: 62 17:04:30 -135.564969 0.015848 BFGS: 63 17:04:30 -135.565102 0.015644 BFGS: 64 17:04:30 -135.565134 0.015665 BFGS: 65 17:04:31 -135.565183 0.015735 BFGS: 66 17:04:31 -135.565294 0.015852 BFGS: 67 17:04:31 -135.565531 0.015995 BFGS: 68 17:04:31 -135.565956 0.016085 BFGS: 69 17:04:31 -135.566473 0.017108 BFGS: 70 17:04:32 -135.566804 0.019330 BFGS: 71 17:04:32 -135.566910 0.018466 BFGS: 72 17:04:33 -135.566971 0.017123 BFGS: 73 17:04:34 -135.567107 0.014574 BFGS: 74 17:04:34 -135.567411 0.016984 BFGS: 75 17:04:35 -135.568045 0.020990 BFGS: 76 17:04:35 -135.568908 0.020316 BFGS: 77 17:04:36 -135.569671 0.013446 BFGS: 78 17:04:36 -135.570011 0.011164 BFGS: 79 17:04:37 -135.570070 0.009736 BFGS: 80 17:04:38 -135.570113 0.010055 BFGS: 81 17:04:39 -135.570178 0.010403 BFGS: 82 17:04:40 -135.570352 0.010943 BFGS: 83 17:04:40 -135.570672 0.011276 BFGS: 84 17:04:41 -135.571134 0.010942 BFGS: 85 17:04:41 -135.571484 0.012297 BFGS: 86 17:04:42 -135.571616 0.012020 BFGS: 87 17:04:43 -135.571663 0.011432 BFGS: 88 17:04:44 -135.571726 0.010616 BFGS: 89 17:04:44 -135.571876 0.012352 BFGS: 90 17:04:45 -135.572187 0.014233 BFGS: 91 17:04:46 -135.572697 0.014052 BFGS: 92 17:04:47 -135.573195 0.014249 BFGS: 93 17:04:48 -135.573431 0.012949 BFGS: 94 17:04:48 -135.573506 0.012735 BFGS: 95 17:04:49 -135.573572 0.012702 BFGS: 96 17:04:49 -135.573731 0.012336 BFGS: 97 17:04:50 -135.574072 0.011538 BFGS: 98 17:04:51 -135.574706 0.012876 BFGS: 99 17:04:51 -135.575296 0.012321 BFGS: 100 17:04:52 -135.575763 0.010484 BFGS: 101 17:04:53 -135.575998 0.012191 BFGS: 102 17:04:53 -135.576026 0.011813 BFGS: 103 17:04:54 -135.576062 0.010864 BFGS: 104 17:04:55 -135.576114 0.009508 BFGS: 105 17:04:55 -135.576239 0.007831 BFGS: 106 17:04:56 -135.576409 0.007652 BFGS: 107 17:04:57 -135.576550 0.006361 BFGS: 108 17:04:57 -135.576598 0.005166 BFGS: 109 17:04:58 -135.576608 0.004277 BFGS: 110 17:04:58 -135.576614 0.003773 BFGS: 111 17:04:59 -135.576632 0.003649 BFGS: 112 17:04:59 -135.576670 0.003949 BFGS: 113 17:05:00 -135.576756 0.004268 BFGS: 114 17:05:00 -135.576896 0.004877 BFGS: 115 17:05:00 -135.577035 0.005682 BFGS: 116 17:05:01 -135.577095 0.005311 BFGS: 117 17:05:01 -135.577107 0.004853 BFGS: 118 17:05:01 -135.577111 0.004612 BFGS: 119 17:05:02 -135.577123 0.004088 BFGS: 120 17:05:02 -135.577148 0.003225 BFGS: 121 17:05:02 -135.577196 0.002672 BFGS: 122 17:05:03 -135.577250 0.002809 BFGS: 123 17:05:03 -135.577280 0.002440 BFGS: 124 17:05:03 -135.577287 0.002431 BFGS: 125 17:05:04 -135.577289 0.002440 BFGS: 126 17:05:04 -135.577292 0.002448 BFGS: 127 17:05:04 -135.577299 0.002511 BFGS: 128 17:05:05 -135.577315 0.002832 BFGS: 129 17:05:05 -135.577350 0.002999 BFGS: 130 17:05:05 -135.577404 0.002625 BFGS: 131 17:05:06 -135.577450 0.001882 BFGS: 132 17:05:06 -135.577466 0.001303 BFGS: 133 17:05:06 -135.577467 0.001294 BFGS: 134 17:05:07 -135.577467 0.001305 BFGS: 135 17:05:07 -135.577466 0.001315 BFGS: 136 17:05:07 -135.577466 0.001334 BFGS: 137 17:05:08 -135.577467 0.001361 BFGS: 138 17:05:08 -135.577469 0.001399 BFGS: 139 17:05:08 -135.577474 0.001444 BFGS: 140 17:05:09 -135.577488 0.001486 BFGS: 141 17:05:09 -135.577518 0.001915 BFGS: 142 17:05:09 -135.577562 0.001867 BFGS: 143 17:05:10 -135.577597 0.001358 BFGS: 144 17:05:10 -135.577609 0.000686 BFGS: 145 17:05:10 -135.577611 0.000677 BFGS: 146 17:05:11 -135.577611 0.000682 BFGS: 147 17:05:11 -135.577612 0.000691 BFGS: 148 17:05:11 -135.577614 0.000699 BFGS: 149 17:05:12 -135.577617 0.000729 BFGS: 150 17:05:12 -135.577624 0.001063 BFGS: 151 17:05:13 -135.577636 0.001548 BFGS: 152 17:05:13 -135.577650 0.001526 BFGS: 153 17:05:14 -135.577658 0.000828 BFGS: 154 17:05:14 -135.577659 0.000180 BFGS: 155 17:05:15 -135.577658 0.000012 BFGS: 156 17:05:15 -135.577658 0.000002 BFGS: 157 17:05:15 -135.577658 0.000001 BFGS: 158 17:05:16 -135.577658 0.000001 BFGS: 159 17:05:16 -135.577658 0.000000 BFGS: 160 17:05:17 -135.577658 0.000000 BFGS: 161 17:05:17 -135.577658 0.000000 Minimization converged after 161 steps. Maximum force component: 2.390354155293365e-09 eV/Angstrom Maximum stress component: 1.166866558097445e-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 = [[0.81989078 0.48031187 0.96085623] [0.68010922 0.51968813 0.46085623] [0.18010922 0.98031187 0.53914377] [0.31989078 0.01968813 0.03914377] [0.79311127 0.76410731 0.07803051] [0.70688873 0.23589269 0.57803051] [0.20688873 0.26410731 0.42196949] [0.29311127 0.73589269 0.92196949] [0.47657365 0.26599292 0.77373694] [0.02342635 0.73400708 0.27373694] [0.52342635 0.76599292 0.72626306] [0.97657365 0.23400708 0.22626306] [0.34249269 0.37650561 0.65664986] [0.15750731 0.62349439 0.15664986] [0.65750731 0.87650561 0.84335014] [0.84249269 0.12349439 0.34335014] [0.47762905 0.60101689 0.27894885] [0.02237095 0.39898311 0.77894885] [0.52237095 0.10101689 0.22105115] [0.97762905 0.89898311 0.72105115] [0.41413697 0.87433859 0.40242707] [0.08586303 0.12566141 0.90242707] [0.58586303 0.37433859 0.09757293] [0.91413697 0.62566141 0.59757293] [0.73827958 0.62397034 0.00303356] [0.76172042 0.37602966 0.50303356] [0.26172042 0.12397034 0.49696644] [0.23827958 0.87602966 0.99696644] [0.39527998 0.44637122 0.75375955] [0.10472002 0.55362878 0.25375955] [0.60472002 0.94637122 0.74624045] [0.89527998 0.05362878 0.24624045] [0.51027965 0.79044354 0.35233079] [0.98972035 0.20955646 0.85233079] [0.48972035 0.29044354 0.14766921] [0.01027965 0.70955646 0.64766921]] cellpar = Cell([8.569586527496677, 3.973446195287227, 8.588586664988872]) forces = [[ 4.31046348e-11 2.30806278e-09 2.15999403e-09] [-4.31046348e-11 -2.30806278e-09 2.15999403e-09] [-4.31046348e-11 2.30806278e-09 -2.15999403e-09] [ 4.31046348e-11 -2.30806278e-09 -2.15999403e-09] [ 6.07121080e-10 -2.39035416e-09 -1.93887496e-09] [-6.07121080e-10 2.39035416e-09 -1.93887496e-09] [-6.07121080e-10 -2.39035416e-09 1.93887496e-09] [ 6.07121080e-10 2.39035416e-09 1.93887496e-09] [-3.95476860e-10 -1.20431715e-09 -1.13504876e-09] [ 3.95476860e-10 1.20431715e-09 -1.13504876e-09] [ 3.95476860e-10 -1.20431715e-09 1.13504876e-09] [-3.95476860e-10 1.20431715e-09 1.13504876e-09] [ 1.52601488e-09 -5.50957751e-10 1.93945105e-09] [-1.52601488e-09 5.50957751e-10 1.93945105e-09] [-1.52601488e-09 -5.50957751e-10 -1.93945105e-09] [ 1.52601488e-09 5.50957751e-10 -1.93945105e-09] [ 4.64403363e-10 -2.80870458e-11 -2.02274468e-11] [-4.64403363e-10 2.80870458e-11 -2.02274468e-11] [-4.64403363e-10 -2.80870458e-11 2.02274468e-11] [ 4.64403363e-10 2.80870458e-11 2.02274468e-11] [ 1.81655854e-09 -9.15901494e-12 -7.26307940e-10] [-1.81655854e-09 9.15901494e-12 -7.26307940e-10] [-1.81655854e-09 -9.15901494e-12 7.26307940e-10] [ 1.81655854e-09 9.15901494e-12 7.26307940e-10] [ 5.91723833e-11 -2.64166044e-10 3.66450858e-11] [-5.91723833e-11 2.64166044e-10 3.66450858e-11] [-5.91723833e-11 -2.64166044e-10 -3.66450858e-11] [ 5.91723833e-11 2.64166044e-10 -3.66450858e-11] [ 2.73533811e-10 2.10348488e-09 -1.08952563e-09] [-2.73533811e-10 -2.10348488e-09 -1.08952563e-09] [-2.73533811e-10 2.10348488e-09 1.08952563e-09] [ 2.73533811e-10 -2.10348488e-09 1.08952563e-09] [-1.62904366e-09 -3.06340949e-10 1.49671484e-09] [ 1.62904366e-09 3.06340949e-10 1.49671484e-09] [ 1.62904366e-09 -3.06340949e-10 -1.49671484e-09] [-1.62904366e-09 3.06340949e-10 -1.49671484e-09]] stress = [1.16686656e-10 1.16561105e-10 8.63563816e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7298318708052633 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 17:05:24 -135.257049 0.595033 BFGS: 1 17:05:24 -135.315431 0.271120 BFGS: 2 17:05:24 -135.347827 0.173488 BFGS: 3 17:05:25 -135.352944 0.114948 BFGS: 4 17:05:25 -135.356798 0.104209 BFGS: 5 17:05:26 -135.361685 0.128187 BFGS: 6 17:05:26 -135.370520 0.176481 BFGS: 7 17:05:27 -135.379506 0.174887 BFGS: 8 17:05:28 -135.386492 0.118980 BFGS: 9 17:05:28 -135.390894 0.089612 BFGS: 10 17:05:29 -135.396364 0.121688 BFGS: 11 17:05:29 -135.407577 0.191128 BFGS: 12 17:05:29 -135.422479 0.248681 BFGS: 13 17:05:30 -135.435621 0.223966 BFGS: 14 17:05:30 -135.445447 0.141096 BFGS: 15 17:05:31 -135.451566 0.125524 BFGS: 16 17:05:31 -135.456890 0.138405 BFGS: 17 17:05:32 -135.461496 0.129400 BFGS: 18 17:05:33 -135.467419 0.105792 BFGS: 19 17:05:33 -135.471549 0.089046 BFGS: 20 17:05:33 -135.475224 0.091877 BFGS: 21 17:05:34 -135.479146 0.103206 BFGS: 22 17:05:35 -135.484072 0.115095 BFGS: 23 17:05:35 -135.489731 0.133835 BFGS: 24 17:05:36 -135.496260 0.135248 BFGS: 25 17:05:36 -135.503140 0.106711 BFGS: 26 17:05:36 -135.508361 0.103231 BFGS: 27 17:05:37 -135.511185 0.081959 BFGS: 28 17:05:37 -135.513391 0.073369 BFGS: 29 17:05:37 -135.516541 0.092996 BFGS: 30 17:05:38 -135.520415 0.090111 BFGS: 31 17:05:38 -135.523559 0.084124 BFGS: 32 17:05:39 -135.525268 0.072764 BFGS: 33 17:05:39 -135.526768 0.071030 BFGS: 34 17:05:39 -135.529509 0.103119 BFGS: 35 17:05:40 -135.534594 0.143225 BFGS: 36 17:05:40 -135.539930 0.144399 BFGS: 37 17:05:41 -135.544785 0.120924 BFGS: 38 17:05:41 -135.548784 0.090742 BFGS: 39 17:05:42 -135.551478 0.059641 BFGS: 40 17:05:43 -135.552763 0.049935 BFGS: 41 17:05:43 -135.553589 0.049080 BFGS: 42 17:05:44 -135.555358 0.052704 BFGS: 43 17:05:45 -135.556353 0.039185 BFGS: 44 17:05:46 -135.556853 0.041339 BFGS: 45 17:05:46 -135.557282 0.050873 BFGS: 46 17:05:47 -135.558161 0.064685 BFGS: 47 17:05:47 -135.559650 0.076279 BFGS: 48 17:05:47 -135.561649 0.078489 BFGS: 49 17:05:48 -135.563183 0.048175 BFGS: 50 17:05:48 -135.563754 0.018159 BFGS: 51 17:05:49 -135.563903 0.017992 BFGS: 52 17:05:49 -135.564078 0.024248 BFGS: 53 17:05:50 -135.564417 0.037695 BFGS: 54 17:05:50 -135.565022 0.051704 BFGS: 55 17:05:50 -135.565946 0.056443 BFGS: 56 17:05:51 -135.566943 0.047775 BFGS: 57 17:05:51 -135.567620 0.031682 BFGS: 58 17:05:52 -135.567901 0.015398 BFGS: 59 17:05:52 -135.568024 0.016988 BFGS: 60 17:05:52 -135.568179 0.019758 BFGS: 61 17:05:53 -135.568460 0.028946 BFGS: 62 17:05:53 -135.568961 0.041285 BFGS: 63 17:05:53 -135.569653 0.043692 BFGS: 64 17:05:54 -135.570182 0.027611 BFGS: 65 17:05:54 -135.570355 0.011211 BFGS: 66 17:05:55 -135.570393 0.007812 BFGS: 67 17:05:56 -135.570420 0.009209 BFGS: 68 17:05:56 -135.570488 0.012447 BFGS: 69 17:05:57 -135.570612 0.017319 BFGS: 70 17:05:57 -135.570783 0.016719 BFGS: 71 17:05:58 -135.570900 0.008683 BFGS: 72 17:05:58 -135.570936 0.005410 BFGS: 73 17:05:59 -135.570943 0.005405 BFGS: 74 17:05:59 -135.570948 0.005428 BFGS: 75 17:06:00 -135.570961 0.005485 BFGS: 76 17:06:00 -135.570988 0.006020 BFGS: 77 17:06:01 -135.571039 0.008048 BFGS: 78 17:06:01 -135.571103 0.008215 BFGS: 79 17:06:02 -135.571145 0.005516 BFGS: 80 17:06:02 -135.571158 0.005372 BFGS: 81 17:06:03 -135.571163 0.005312 BFGS: 82 17:06:03 -135.571171 0.005249 BFGS: 83 17:06:04 -135.571190 0.005148 BFGS: 84 17:06:04 -135.571231 0.006911 BFGS: 85 17:06:05 -135.571305 0.008319 BFGS: 86 17:06:05 -135.571393 0.008040 BFGS: 87 17:06:06 -135.571445 0.005025 BFGS: 88 17:06:06 -135.571459 0.004992 BFGS: 89 17:06:07 -135.571464 0.005046 BFGS: 90 17:06:08 -135.571471 0.005096 BFGS: 91 17:06:08 -135.571488 0.005161 BFGS: 92 17:06:08 -135.571524 0.005204 BFGS: 93 17:06:09 -135.571591 0.006153 BFGS: 94 17:06:10 -135.571677 0.006653 BFGS: 95 17:06:10 -135.571732 0.005575 BFGS: 96 17:06:10 -135.571749 0.004379 BFGS: 97 17:06:10 -135.571755 0.004081 BFGS: 98 17:06:11 -135.571765 0.003997 BFGS: 99 17:06:11 -135.571790 0.004058 BFGS: 100 17:06:12 -135.571842 0.005346 BFGS: 101 17:06:12 -135.571935 0.007204 BFGS: 102 17:06:12 -135.572034 0.006884 BFGS: 103 17:06:12 -135.572086 0.004261 BFGS: 104 17:06:13 -135.572099 0.002525 BFGS: 105 17:06:13 -135.572104 0.002586 BFGS: 106 17:06:13 -135.572112 0.002952 BFGS: 107 17:06:14 -135.572131 0.003541 BFGS: 108 17:06:14 -135.572174 0.004401 BFGS: 109 17:06:15 -135.572265 0.006838 BFGS: 110 17:06:16 -135.572420 0.008756 BFGS: 111 17:06:16 -135.572565 0.007575 BFGS: 112 17:06:17 -135.572656 0.003117 BFGS: 113 17:06:18 -135.572669 0.001385 BFGS: 114 17:06:18 -135.572670 0.001124 BFGS: 115 17:06:18 -135.572671 0.001117 BFGS: 116 17:06:19 -135.572674 0.001099 BFGS: 117 17:06:19 -135.572678 0.001127 BFGS: 118 17:06:20 -135.572684 0.000931 BFGS: 119 17:06:20 -135.572688 0.000757 BFGS: 120 17:06:21 -135.572689 0.000794 BFGS: 121 17:06:21 -135.572689 0.000780 BFGS: 122 17:06:21 -135.572689 0.000743 BFGS: 123 17:06:22 -135.572690 0.000658 BFGS: 124 17:06:22 -135.572691 0.000547 BFGS: 125 17:06:23 -135.572693 0.000556 BFGS: 126 17:06:23 -135.572695 0.000776 BFGS: 127 17:06:23 -135.572696 0.000894 BFGS: 128 17:06:24 -135.572696 0.000876 BFGS: 129 17:06:24 -135.572696 0.000840 BFGS: 130 17:06:24 -135.572697 0.000776 BFGS: 131 17:06:25 -135.572698 0.000691 BFGS: 132 17:06:25 -135.572700 0.000615 BFGS: 133 17:06:25 -135.572704 0.000803 BFGS: 134 17:06:26 -135.572708 0.000684 BFGS: 135 17:06:26 -135.572711 0.000333 BFGS: 136 17:06:26 -135.572711 0.000317 BFGS: 137 17:06:27 -135.572711 0.000317 BFGS: 138 17:06:27 -135.572711 0.000318 BFGS: 139 17:06:28 -135.572711 0.000320 BFGS: 140 17:06:28 -135.572711 0.000323 BFGS: 141 17:06:28 -135.572711 0.000326 BFGS: 142 17:06:29 -135.572711 0.000328 BFGS: 143 17:06:29 -135.572711 0.000339 BFGS: 144 17:06:29 -135.572711 0.000389 BFGS: 145 17:06:30 -135.572712 0.000319 BFGS: 146 17:06:30 -135.572713 0.000234 BFGS: 147 17:06:30 -135.572714 0.000228 BFGS: 148 17:06:31 -135.572714 0.000229 BFGS: 149 17:06:31 -135.572714 0.000230 BFGS: 150 17:06:31 -135.572714 0.000231 BFGS: 151 17:06:32 -135.572714 0.000232 BFGS: 152 17:06:32 -135.572715 0.000230 BFGS: 153 17:06:32 -135.572715 0.000220 BFGS: 154 17:06:33 -135.572717 0.000188 BFGS: 155 17:06:33 -135.572719 0.000190 BFGS: 156 17:06:34 -135.572720 0.000147 BFGS: 157 17:06:34 -135.572720 0.000054 BFGS: 158 17:06:34 -135.572720 0.000007 BFGS: 159 17:06:35 -135.572720 0.000001 BFGS: 160 17:06:35 -135.572720 0.000000 BFGS: 161 17:06:36 -135.572720 0.000000 BFGS: 162 17:06:36 -135.572720 0.000000 BFGS: 163 17:06:36 -135.572720 0.000000 BFGS: 164 17:06:37 -135.572720 0.000000 Minimization converged after 164 steps. Maximum force component: 2.1114478576759556e-09 eV/Angstrom Maximum stress component: 9.168000752937929e-12 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 = [[0.07845059 0.70539281 0.25940206] [0.42154941 0.29460719 0.75940206] [0.92154941 0.20539281 0.24059794] [0.57845059 0.79460719 0.74059794] [0.04936992 0.8239555 0.98386098] [0.45063008 0.1760445 0.48386098] [0.95063008 0.3239555 0.51613902] [0.54936992 0.6760445 0.01613902] [0.72753288 0.52375133 0.47697946] [0.77246712 0.47624867 0.97697946] [0.27246712 0.02375133 0.02302054] [0.22753288 0.97624867 0.52302054] [0.59111934 0.40786491 0.37218269] [0.90888066 0.59213509 0.87218269] [0.40888066 0.90786491 0.12781731] [0.09111934 0.09213509 0.62781731] [0.65816991 0.15833879 0.87858305] [0.84183009 0.84166121 0.37858305] [0.34183009 0.65833879 0.62141695] [0.15816991 0.34166121 0.12141695] [0.77457875 0.0227066 0.77608078] [0.72542125 0.9772934 0.27608078] [0.22542125 0.5227066 0.72391922] [0.27457875 0.4772934 0.22391922] [0.99553228 0.74814821 0.12209739] [0.50446772 0.25185179 0.62209739] [0.00446772 0.24814821 0.37790261] [0.49553228 0.75185179 0.87790261] [0.64678925 0.5034184 0.29971255] [0.85321075 0.4965816 0.79971255] [0.35321075 0.0034184 0.20028745] [0.14678925 0.9965816 0.70028745] [0.75352436 0.10341411 0.95255516] [0.74647564 0.89658589 0.45255516] [0.24647564 0.60341411 0.54744484] [0.25352436 0.39658589 0.04744484]] cellpar = Cell([8.537597105700828, 8.539864216484858, 4.054184702659746]) forces = [[-9.56176920e-10 1.47818828e-09 -1.58881299e-09] [ 9.56176920e-10 -1.47818828e-09 -1.58881299e-09] [ 9.56176920e-10 1.47818828e-09 1.58881299e-09] [-9.56176920e-10 -1.47818828e-09 1.58881299e-09] [-2.82671175e-10 -1.08499978e-09 2.11144786e-09] [ 2.82671175e-10 1.08499978e-09 2.11144786e-09] [ 2.82671175e-10 -1.08499978e-09 -2.11144786e-09] [-2.82671175e-10 1.08499978e-09 -2.11144786e-09] [ 1.37821949e-09 1.12502526e-09 1.20510884e-09] [-1.37821949e-09 -1.12502526e-09 1.20510884e-09] [-1.37821949e-09 1.12502526e-09 -1.20510884e-09] [ 1.37821949e-09 -1.12502526e-09 -1.20510884e-09] [-2.00778697e-09 -1.88977100e-09 9.02682866e-10] [ 2.00778697e-09 1.88977100e-09 9.02682866e-10] [ 2.00778697e-09 -1.88977100e-09 -9.02682866e-10] [-2.00778697e-09 1.88977100e-09 -9.02682866e-10] [-1.01950827e-09 1.65435494e-10 -7.82292189e-10] [ 1.01950827e-09 -1.65435494e-10 -7.82292189e-10] [ 1.01950827e-09 1.65435494e-10 7.82292189e-10] [-1.01950827e-09 -1.65435494e-10 7.82292189e-10] [ 7.33252206e-10 -5.88778595e-10 -7.52049010e-10] [-7.33252206e-10 5.88778595e-10 -7.52049010e-10] [-7.33252206e-10 -5.88778595e-10 7.52049010e-10] [ 7.33252206e-10 5.88778595e-10 7.52049010e-10] [-1.76445574e-09 -1.59511711e-09 -5.60585062e-10] [ 1.76445574e-09 1.59511711e-09 -5.60585062e-10] [ 1.76445574e-09 -1.59511711e-09 5.60585062e-10] [-1.76445574e-09 1.59511711e-09 5.60585062e-10] [ 5.85689823e-10 -1.19631133e-09 -9.76092971e-10] [-5.85689823e-10 1.19631133e-09 -9.76092971e-10] [-5.85689823e-10 -1.19631133e-09 9.76092971e-10] [ 5.85689823e-10 1.19631133e-09 9.76092971e-10] [-1.27620183e-09 1.49114482e-09 7.07295200e-10] [ 1.27620183e-09 -1.49114482e-09 7.07295200e-10] [ 1.27620183e-09 1.49114482e-09 -7.07295200e-10] [-1.27620183e-09 -1.49114482e-09 -7.07295200e-10]] stress = [ 9.16800075e-12 -3.45203909e-12 6.84712408e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.729694685460719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1