element(s): ['H', 'O'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2683', '0.48035267', '0.9918121', '90.0073', '90.0016', '89.9963', '0.053779792', '0.14236908', '0.087941897', '0.55435801', '0.10930152', '0.91228797', '0.59879635', '0.39200954', '0.04271239', '0.92512891', '0.26465335', '0.84309819', '0.78005029', '0.19543291', '0.72543246', '0.21981212', '0.55381958', '0.22573931', '0.074946076', '0.48396064', '0.34361897', '0.44565947', '0.64165224', '0.4116287', '0.40099259', '0.35918711', '0.54204555', '0.85012776', '0.73262617', '0.08108566', '0.72781052', '0.81542126', '0.2205671', '0.22848146', '0.43523769', '0.77976089', '0.90131231', '0.88914274', '0.4582326', '0.35085497', '0.51854994', '0.91909136', '0.098439389', '0.85936728', '0.95778114', '0.72031585', '0.69594988', '0.7735814', '0.57508909', '0.76619829', '0.65629544', '0.64892026', '0.23213451', '0.41898149', '0.77176492', '0.31485221', '0.28008761', '0.42493568', '0.98513942', '0.15658083', '0.27963161', '0.054112211', '0.27391705', '0.14960492', '0.016850772', '0.58116413', '0.27243202', '0.93475836', '0.72020306', '0.94601905', '0.60603637', '0.58830306', '0.50842284', '0.25036264', '0.001444375', '0.86070926', '0.37280138', '0.75451575', '0.13944476', '0.37627521', '0.25476269', '0.49143721', '0.50072833', '0.500814', '0.75575535', '0.63502666', '0.13993499', '0.25640824', '0.61583091', '0.86022023', '0.9917667', '0.74746044', '0.49920156', '0.24426397', '0.11480498', '0.63966207', '0.36022692', '0.87665422', '0.24485441', '0.74369314', '0.13451893', '0.36045335', '0.63992681', '0.8737381', '0.74480851', '0.0079813658', '0.0012351561', '0.99878983'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.0879419 0.94622021 0.85763092] [0.91228797 0.44564199 0.89069848] [0.04271239 0.40120365 0.60799046] [0.84309819 0.07487109 0.73534665] [0.72543246 0.21994971 0.80456709] [0.22573931 0.78018788 0.44618042] [0.34361897 0.92505392 0.51603936] [0.4116287 0.55434053 0.35834776] [0.54204555 0.59900741 0.64081289] [0.08108566 0.14987224 0.26737383] [0.2205671 0.27218948 0.18457874] [0.77976089 0.77151854 0.56476231] [0.4582326 0.09868769 0.11085726] [0.91909136 0.64914503 0.48145006] [0.95778114 0.90156061 0.14063272] [0.7735814 0.27968415 0.30405012] [0.65629544 0.42491091 0.23380171] [0.41898149 0.35107974 0.76786549] [0.28008761 0.22823508 0.68514779] [0.15658083 0.57506432 0.01486058] [0.27391705 0.72036839 0.94588779] [0.58116413 0.85039508 0.98314923] [0.72020306 0.72756798 0.06524164] [0.58830306 0.05398095 0.39396363] [0.00144437 0.49157716 0.74963736] [0.75451575 0.13929074 0.62719862] [0.25476269 0.86055524 0.62372479] [0.500814 0.50856279 0.49927167] [0.13993499 0.24424465 0.36497334] [0.86022023 0.74359176 0.38416909] [0.49920156 0.0082333 0.25253956] [0.63966207 0.75573603 0.88519502] [0.24485441 0.63977308 0.12334578] [0.36045335 0.25630686 0.86548107] [0.74480851 0.36007319 0.1262619 ] [0.99878983 0.99201863 0.99876484]] spacegroup = 1 cell = [[8.2006, 0, 0], [0.0002308944936374, 8.2682999967761, 0], [0.00050603046451165, 0.00025646706392097, 3.9716999594831]] ========================================= Step Time Energy fmax BFGS: 0 22:21:18 -135.270839 0.984850 BFGS: 1 22:21:19 -135.503273 0.621452 BFGS: 2 22:21:21 -135.788760 0.416314 BFGS: 3 22:21:22 -135.862791 0.285665 BFGS: 4 22:21:23 -135.888426 0.341861 BFGS: 5 22:21:23 -135.901311 0.373031 BFGS: 6 22:21:24 -135.931136 0.420087 BFGS: 7 22:21:24 -135.979146 0.461648 BFGS: 8 22:21:24 -136.023502 0.525059 BFGS: 9 22:21:25 -136.069542 0.662871 BFGS: 10 22:21:25 -136.123462 0.713749 BFGS: 11 22:21:26 -136.189203 0.761252 BFGS: 12 22:21:26 -136.260906 0.769953 BFGS: 13 22:21:27 -136.328723 0.710338 BFGS: 14 22:21:28 -136.392354 0.623743 BFGS: 15 22:21:28 -136.446757 0.534126 BFGS: 16 22:21:28 -136.493562 0.450087 BFGS: 17 22:21:29 -136.534668 0.356155 BFGS: 18 22:21:30 -136.574991 0.307301 BFGS: 19 22:21:31 -136.616878 0.323060 BFGS: 20 22:21:32 -136.653040 0.337909 BFGS: 21 22:21:33 -136.692812 0.346996 BFGS: 22 22:21:34 -136.728540 0.355701 BFGS: 23 22:21:36 -136.769401 0.360624 BFGS: 24 22:21:37 -136.819974 0.374340 BFGS: 25 22:21:39 -136.856334 0.376916 BFGS: 26 22:21:40 -136.885787 0.376304 BFGS: 27 22:21:41 -136.917844 0.372545 BFGS: 28 22:21:41 -136.951960 0.365600 BFGS: 29 22:21:41 -136.984147 0.356935 BFGS: 30 22:21:42 -137.011611 0.346386 BFGS: 31 22:21:42 -137.045698 0.335465 BFGS: 32 22:21:45 -137.089367 0.327775 BFGS: 33 22:21:45 -137.121078 0.322029 BFGS: 34 22:21:46 -137.145670 0.311587 BFGS: 35 22:21:47 -137.171663 0.299022 BFGS: 36 22:21:48 -137.196830 0.284526 BFGS: 37 22:21:51 -137.220690 0.280207 BFGS: 38 22:21:53 -137.243733 0.288108 BFGS: 39 22:21:54 -137.266734 0.294719 BFGS: 40 22:21:56 -137.292150 0.299333 BFGS: 41 22:21:57 -137.318638 0.301417 BFGS: 42 22:21:58 -137.350961 0.301116 BFGS: 43 22:21:59 -137.380851 0.296063 BFGS: 44 22:22:01 -137.406731 0.289133 BFGS: 45 22:22:02 -137.434183 0.280802 BFGS: 46 22:22:04 -137.459993 0.283087 BFGS: 47 22:22:06 -137.484764 0.291031 BFGS: 48 22:22:09 -137.513384 0.294238 BFGS: 49 22:22:10 -137.540651 0.296209 BFGS: 50 22:22:11 -137.568078 0.290774 BFGS: 51 22:22:12 -137.598244 0.307634 BFGS: 52 22:22:12 -137.634567 0.369167 BFGS: 53 22:22:13 -137.684188 0.367939 BFGS: 54 22:22:14 -137.712189 0.231773 BFGS: 55 22:22:15 -137.730327 0.266689 BFGS: 56 22:22:16 -137.743773 0.274038 BFGS: 57 22:22:17 -137.760682 0.242060 BFGS: 58 22:22:17 -137.784013 0.190498 BFGS: 59 22:22:18 -137.801758 0.161798 BFGS: 60 22:22:19 -137.820088 0.227535 BFGS: 61 22:22:20 -137.837548 0.386669 BFGS: 62 22:22:23 -137.860512 0.378298 BFGS: 63 22:22:26 -137.881075 0.351847 BFGS: 64 22:22:27 -137.902934 0.296826 BFGS: 65 22:22:28 -137.920576 0.264473 BFGS: 66 22:22:29 -137.934379 0.266096 BFGS: 67 22:22:31 -137.947221 0.272928 BFGS: 68 22:22:32 -137.961658 0.270591 BFGS: 69 22:22:34 -137.974888 0.265035 BFGS: 70 22:22:36 -137.986622 0.253703 BFGS: 71 22:22:37 -137.996927 0.240357 BFGS: 72 22:22:38 -138.017925 0.243665 BFGS: 73 22:22:39 -138.036438 0.240300 BFGS: 74 22:22:40 -138.047440 0.236368 BFGS: 75 22:22:41 -138.058120 0.226378 BFGS: 76 22:22:43 -138.077474 0.208978 BFGS: 77 22:22:45 -138.097772 0.182972 BFGS: 78 22:22:47 -138.109347 0.150868 BFGS: 79 22:22:49 -138.121420 0.157319 BFGS: 80 22:22:52 -138.129388 0.166163 BFGS: 81 22:22:54 -138.134180 0.146527 BFGS: 82 22:22:56 -138.139169 0.149278 BFGS: 83 22:22:57 -138.145762 0.165704 BFGS: 84 22:22:58 -138.151120 0.152486 BFGS: 85 22:22:58 -138.150611 0.129964 BFGS: 86 22:22:59 -138.159043 0.147196 BFGS: 87 22:23:00 -138.168232 0.136649 BFGS: 88 22:23:01 -138.177960 0.123740 BFGS: 89 22:23:02 -138.187572 0.103637 BFGS: 90 22:23:02 -138.192820 0.092197 BFGS: 91 22:23:03 -138.200296 0.071628 BFGS: 92 22:23:05 -138.204647 0.079767 BFGS: 93 22:23:06 -138.205062 0.105923 BFGS: 94 22:23:07 -138.209756 0.137872 BFGS: 95 22:23:10 -138.217786 0.144492 BFGS: 96 22:23:11 -138.233316 0.096873 BFGS: 97 22:23:12 -138.237343 0.109057 BFGS: 98 22:23:13 -138.240550 0.087053 BFGS: 99 22:23:15 -138.242171 0.075957 BFGS: 100 22:23:17 -138.243002 0.070017 BFGS: 101 22:23:19 -138.244821 0.071870 BFGS: 102 22:23:21 -138.247105 0.085894 BFGS: 103 22:23:23 -138.248140 0.097697 BFGS: 104 22:23:25 -138.250154 0.098446 BFGS: 105 22:23:27 -138.252778 0.105446 BFGS: 106 22:23:29 -138.259443 0.124423 BFGS: 107 22:23:31 -138.265076 0.130427 BFGS: 108 22:23:33 -138.270279 0.124678 BFGS: 109 22:23:35 -138.288156 0.115447 BFGS: 110 22:23:37 -138.292153 0.113244 BFGS: 111 22:23:38 -138.299344 0.108890 BFGS: 112 22:23:40 -138.307631 0.101069 BFGS: 113 22:23:42 -138.317559 0.092112 BFGS: 114 22:23:44 -138.321739 0.080898 BFGS: 115 22:23:46 -138.324209 0.068589 BFGS: 116 22:23:48 -138.326395 0.070561 BFGS: 117 22:23:49 -138.328272 0.072174 BFGS: 118 22:23:51 -138.338324 0.073027 BFGS: 119 22:23:53 -138.346373 0.071231 BFGS: 120 22:23:55 -138.350764 0.071803 BFGS: 121 22:23:57 -138.356124 0.078880 BFGS: 122 22:23:59 -138.366918 0.096225 BFGS: 123 22:24:01 -138.369692 0.108612 BFGS: 124 22:24:03 -138.375423 0.121323 BFGS: 125 22:24:08 -138.384442 0.133378 BFGS: 126 22:24:09 -138.398485 0.141189 BFGS: 127 22:24:10 -138.409298 0.143528 BFGS: 128 22:24:11 -138.413419 0.141461 BFGS: 129 22:24:13 -138.417890 0.135710 BFGS: 130 22:24:15 -138.421333 0.145152 BFGS: 131 22:24:17 -138.425504 0.151978 BFGS: 132 22:24:19 -138.427013 0.149860 BFGS: 133 22:24:21 -138.431062 0.121668 BFGS: 134 22:24:23 -138.445035 0.213095 BFGS: 135 22:24:25 -138.456542 0.262354 BFGS: 136 22:24:27 -138.462703 0.251272 BFGS: 137 22:24:29 -138.469438 0.233676 BFGS: 138 22:24:31 -138.475784 0.217070 BFGS: 139 22:24:34 -138.483226 0.208432 BFGS: 140 22:24:36 -138.496710 0.197983 BFGS: 141 22:24:38 -138.508388 0.183482 BFGS: 142 22:24:47 -138.517912 0.172275 BFGS: 143 22:24:48 -138.525178 0.156435 BFGS: 144 22:24:48 -138.530721 0.141545 BFGS: 145 22:24:49 -138.535065 0.138989 BFGS: 146 22:24:50 -138.540489 0.136643 BFGS: 147 22:24:50 -138.545657 0.135993 BFGS: 148 22:24:51 -138.551473 0.133623 BFGS: 149 22:24:52 -138.557602 0.129259 BFGS: 150 22:24:52 -138.564095 0.122866 BFGS: 151 22:24:53 -138.573295 0.118190 BFGS: 152 22:24:54 -138.579077 0.130414 BFGS: 153 22:24:55 -138.585197 0.152745 BFGS: 154 22:24:55 -138.589549 0.155092 BFGS: 155 22:24:56 -138.601779 0.166963 BFGS: 156 22:24:57 -138.611483 0.162959 BFGS: 157 22:24:58 -138.616807 0.156257 BFGS: 158 22:24:59 -138.630628 0.138909 BFGS: 159 22:25:01 -138.636514 0.136005 BFGS: 160 22:25:01 -138.645187 0.134898 BFGS: 161 22:25:02 -138.653495 0.132151 BFGS: 162 22:25:03 -138.670882 0.144886 BFGS: 163 22:25:05 -138.684959 0.161450 BFGS: 164 22:25:06 -138.693291 0.173872 BFGS: 165 22:25:07 -138.703624 0.181552 BFGS: 166 22:25:10 -138.713140 0.177122 BFGS: 167 22:25:13 -138.723245 0.180891 BFGS: 168 22:25:14 -138.735052 0.147737 BFGS: 169 22:25:16 -138.743600 0.104091 BFGS: 170 22:25:17 -138.746974 0.090136 BFGS: 171 22:25:19 -138.750444 0.075243 BFGS: 172 22:25:20 -138.753811 0.073728 BFGS: 173 22:25:22 -138.754014 0.059948 BFGS: 174 22:25:23 -138.753053 0.049998 BFGS: 175 22:25:25 -138.754748 0.067591 BFGS: 176 22:25:26 -138.760659 0.091886 BFGS: 177 22:25:28 -138.755845 0.097350 BFGS: 178 22:25:30 -138.757711 0.080288 BFGS: 179 22:25:31 -138.760149 0.063214 BFGS: 180 22:25:33 -138.765011 0.054104 BFGS: 181 22:25:34 -138.773482 0.054615 BFGS: 182 22:25:37 -138.774604 0.054399 BFGS: 183 22:25:38 -138.773558 0.043726 BFGS: 184 22:25:41 -138.774506 0.033285 BFGS: 185 22:25:42 -138.774259 0.041742 BFGS: 186 22:25:45 -138.774647 0.031619 BFGS: 187 22:25:47 -138.774797 0.028839 BFGS: 188 22:25:49 -138.775016 0.025829 BFGS: 189 22:25:50 -138.771361 0.025272 BFGS: 190 22:25:51 -138.763821 0.024563 BFGS: 191 22:25:53 -138.760193 0.028301 BFGS: 192 22:25:54 -138.762067 0.023014 BFGS: 193 22:25:56 -138.767224 0.030435 BFGS: 194 22:25:57 -138.768370 0.022371 BFGS: 195 22:25:58 -138.768963 0.015311 BFGS: 196 22:26:00 -138.768000 0.010939 BFGS: 197 22:26:02 -138.768860 0.011791 BFGS: 198 22:26:04 -138.768565 0.012907 BFGS: 199 22:26:05 -138.768490 0.010490 BFGS: 200 22:26:07 -138.768662 0.010992 BFGS: 201 22:26:08 -138.767902 0.014460 BFGS: 202 22:26:09 -138.765530 0.017589 BFGS: 203 22:26:12 -138.758132 0.024340 BFGS: 204 22:26:14 -138.758149 0.029010 BFGS: 205 22:26:16 -138.758274 0.019524 BFGS: 206 22:26:17 -138.758614 0.011737 BFGS: 207 22:26:19 -138.758729 0.013081 BFGS: 208 22:26:20 -138.758817 0.015999 BFGS: 209 22:26:21 -138.758872 0.012410 BFGS: 210 22:26:23 -138.758910 0.011101 BFGS: 211 22:26:25 -138.758944 0.008588 BFGS: 212 22:26:26 -138.758977 0.009617 BFGS: 213 22:26:28 -138.759008 0.011568 BFGS: 214 22:26:30 -138.759035 0.010032 BFGS: 215 22:26:32 -138.759065 0.010940 BFGS: 216 22:26:34 -138.759100 0.010961 BFGS: 217 22:26:35 -138.759141 0.011554 BFGS: 218 22:26:37 -138.759182 0.008161 BFGS: 219 22:26:38 -138.759215 0.007691 BFGS: 220 22:26:40 -138.759235 0.007884 BFGS: 221 22:26:41 -138.759252 0.007641 BFGS: 222 22:26:42 -138.759269 0.007788 BFGS: 223 22:26:45 -138.759290 0.006334 BFGS: 224 22:26:47 -138.759312 0.007103 BFGS: 225 22:26:49 -138.759334 0.007728 BFGS: 226 22:26:51 -138.759356 0.009799 BFGS: 227 22:26:54 -138.759377 0.009410 BFGS: 228 22:26:56 -138.759395 0.006436 BFGS: 229 22:26:58 -138.759406 0.006238 BFGS: 230 22:27:00 -138.759414 0.006126 BFGS: 231 22:27:02 -138.759424 0.005768 BFGS: 232 22:27:03 -138.759439 0.006432 BFGS: 233 22:27:04 -138.759461 0.009341 BFGS: 234 22:27:04 -138.757318 0.010495 BFGS: 235 22:27:05 -138.755147 0.020745 BFGS: 236 22:27:06 -138.755216 0.009240 BFGS: 237 22:27:08 -138.755233 0.007694 BFGS: 238 22:27:09 -138.765127 0.007065 BFGS: 239 22:27:11 -138.768898 0.020717 BFGS: 240 22:27:13 -138.767681 0.010400 BFGS: 241 22:27:15 -138.767701 0.008375 BFGS: 242 22:27:17 -138.767759 0.006423 BFGS: 243 22:27:19 -138.767776 0.004900 BFGS: 244 22:27:21 -138.767359 0.005846 BFGS: 245 22:27:22 -138.767375 0.006050 BFGS: 246 22:27:23 -138.767389 0.005076 BFGS: 247 22:27:26 -138.767406 0.005048 BFGS: 248 22:27:27 -138.767413 0.003903 BFGS: 249 22:27:29 -138.767418 0.004162 BFGS: 250 22:27:30 -138.767423 0.004608 BFGS: 251 22:27:32 -138.767431 0.005809 BFGS: 252 22:27:33 -138.767442 0.005796 BFGS: 253 22:27:36 -138.767456 0.004947 BFGS: 254 22:27:38 -138.767469 0.003818 BFGS: 255 22:27:39 -138.767478 0.003536 BFGS: 256 22:27:41 -138.767484 0.003274 BFGS: 257 22:27:43 -138.767489 0.003867 BFGS: 258 22:27:46 -138.767497 0.005516 BFGS: 259 22:27:47 -138.767507 0.007187 BFGS: 260 22:27:49 -138.767520 0.007223 BFGS: 261 22:27:50 -138.767534 0.007864 BFGS: 262 22:27:51 -138.767547 0.007295 BFGS: 263 22:27:52 -138.767561 0.006294 BFGS: 264 22:27:53 -138.767577 0.007478 BFGS: 265 22:27:54 -138.767594 0.007739 BFGS: 266 22:27:56 -138.767610 0.006520 BFGS: 267 22:27:57 -138.767626 0.006263 BFGS: 268 22:27:59 -138.767639 0.006249 BFGS: 269 22:28:00 -138.767650 0.006097 BFGS: 270 22:28:02 -138.767878 0.006773 BFGS: 271 22:28:03 -138.768545 0.006928 BFGS: 272 22:28:04 -138.768566 0.010113 BFGS: 273 22:28:06 -138.768589 0.010076 BFGS: 274 22:28:08 -138.768622 0.008360 BFGS: 275 22:28:10 -138.768640 0.008592 BFGS: 276 22:28:10 -138.768658 0.007602 BFGS: 277 22:28:13 -138.768668 0.006522 BFGS: 278 22:28:15 -138.768676 0.005299 BFGS: 279 22:28:17 -138.768687 0.005904 BFGS: 280 22:28:19 -138.768696 0.006551 BFGS: 281 22:28:20 -138.769271 0.006992 BFGS: 282 22:28:21 -138.769844 0.007956 BFGS: 283 22:28:23 -138.769858 0.007517 BFGS: 284 22:28:24 -138.770432 0.005908 BFGS: 285 22:28:27 -138.770994 0.004573 BFGS: 286 22:28:28 -138.771000 0.006182 BFGS: 287 22:28:31 -138.771006 0.004593 BFGS: 288 22:28:32 -138.771012 0.002900 BFGS: 289 22:28:34 -138.771015 0.002587 BFGS: 290 22:28:36 -138.771019 0.002327 BFGS: 291 22:28:38 -138.771021 0.002582 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9898 00:51:50 -138.771030 0.000015 BFGS: 9899 00:51:50 -138.771030 0.000015 BFGS: 9900 00:51:51 -138.771030 0.000015 BFGS: 9901 00:51:51 -138.771030 0.000015 BFGS: 9902 00:51:53 -138.771030 0.000015 BFGS: 9903 00:51:54 -138.771030 0.000015 BFGS: 9904 00:51:54 -138.771030 0.000015 BFGS: 9905 00:51:56 -138.771030 0.000015 BFGS: 9906 00:51:57 -138.771030 0.000015 BFGS: 9907 00:51:57 -138.771030 0.000015 BFGS: 9908 00:51:58 -138.771030 0.000015 BFGS: 9909 00:51:59 -138.771030 0.000015 BFGS: 9910 00:51:59 -138.771030 0.000015 BFGS: 9911 00:52:00 -138.771030 0.000015 BFGS: 9912 00:52:01 -138.771030 0.000015 BFGS: 9913 00:52:02 -138.771030 0.000015 BFGS: 9914 00:52:02 -138.771030 0.000015 BFGS: 9915 00:52:03 -138.771030 0.000015 BFGS: 9916 00:52:04 -138.771030 0.000015 BFGS: 9917 00:52:04 -138.771030 0.000015 BFGS: 9918 00:52:05 -138.771030 0.000015 BFGS: 9919 00:52:06 -138.771030 0.000015 BFGS: 9920 00:52:07 -138.771030 0.000015 BFGS: 9921 00:52:09 -138.771030 0.000015 BFGS: 9922 00:52:10 -138.771030 0.000015 BFGS: 9923 00:52:11 -138.771030 0.000015 BFGS: 9924 00:52:12 -138.771030 0.000015 BFGS: 9925 00:52:13 -138.771030 0.000015 BFGS: 9926 00:52:13 -138.771030 0.000015 BFGS: 9927 00:52:14 -138.771030 0.000015 BFGS: 9928 00:52:14 -138.771030 0.000015 BFGS: 9929 00:52:15 -138.771030 0.000015 BFGS: 9930 00:52:16 -138.771030 0.000015 BFGS: 9931 00:52:17 -138.771030 0.000015 BFGS: 9932 00:52:17 -138.771030 0.000015 BFGS: 9933 00:52:18 -138.771030 0.000015 BFGS: 9934 00:52:19 -138.771030 0.000015 BFGS: 9935 00:52:19 -138.771030 0.000015 BFGS: 9936 00:52:20 -138.771030 0.000015 BFGS: 9937 00:52:21 -138.771030 0.000015 BFGS: 9938 00:52:21 -138.771030 0.000015 BFGS: 9939 00:52:22 -138.771030 0.000015 BFGS: 9940 00:52:22 -138.771030 0.000015 BFGS: 9941 00:52:23 -138.771030 0.000015 BFGS: 9942 00:52:23 -138.771030 0.000015 BFGS: 9943 00:52:24 -138.771030 0.000015 BFGS: 9944 00:52:25 -138.771030 0.000015 BFGS: 9945 00:52:26 -138.771030 0.000015 BFGS: 9946 00:52:28 -138.771030 0.000015 BFGS: 9947 00:52:28 -138.771030 0.000015 BFGS: 9948 00:52:29 -138.771030 0.000015 BFGS: 9949 00:52:29 -138.771030 0.000015 BFGS: 9950 00:52:30 -138.771030 0.000015 BFGS: 9951 00:52:31 -138.771030 0.000015 BFGS: 9952 00:52:32 -138.771030 0.000015 BFGS: 9953 00:52:33 -138.771030 0.000015 BFGS: 9954 00:52:33 -138.771030 0.000015 BFGS: 9955 00:52:34 -138.771030 0.000015 BFGS: 9956 00:52:35 -138.771030 0.000015 BFGS: 9957 00:52:36 -138.771030 0.000015 BFGS: 9958 00:52:37 -138.771030 0.000015 BFGS: 9959 00:52:38 -138.771030 0.000015 BFGS: 9960 00:52:39 -138.771030 0.000015 BFGS: 9961 00:52:40 -138.771030 0.000015 BFGS: 9962 00:52:41 -138.771030 0.000015 BFGS: 9963 00:52:41 -138.771030 0.000015 BFGS: 9964 00:52:42 -138.771030 0.000015 BFGS: 9965 00:52:43 -138.771030 0.000015 BFGS: 9966 00:52:43 -138.771030 0.000015 BFGS: 9967 00:52:44 -138.771030 0.000015 BFGS: 9968 00:52:45 -138.771030 0.000015 BFGS: 9969 00:52:45 -138.771030 0.000015 BFGS: 9970 00:52:46 -138.771030 0.000015 BFGS: 9971 00:52:47 -138.771030 0.000015 BFGS: 9972 00:52:47 -138.771030 0.000015 BFGS: 9973 00:52:49 -138.771030 0.000015 BFGS: 9974 00:52:50 -138.771030 0.000015 BFGS: 9975 00:52:51 -138.771030 0.000015 BFGS: 9976 00:52:52 -138.771030 0.000015 BFGS: 9977 00:52:52 -138.771030 0.000015 BFGS: 9978 00:52:52 -138.771030 0.000015 BFGS: 9979 00:52:53 -138.771030 0.000015 BFGS: 9980 00:52:54 -138.771030 0.000015 BFGS: 9981 00:52:54 -138.771030 0.000015 BFGS: 9982 00:52:55 -138.771030 0.000015 BFGS: 9983 00:52:55 -138.771030 0.000015 BFGS: 9984 00:52:56 -138.771030 0.000015 BFGS: 9985 00:52:57 -138.771030 0.000015 BFGS: 9986 00:52:58 -138.771030 0.000015 BFGS: 9987 00:52:58 -138.771030 0.000015 BFGS: 9988 00:52:59 -138.771030 0.000015 BFGS: 9989 00:53:00 -138.771030 0.000015 BFGS: 9990 00:53:01 -138.771030 0.000015 BFGS: 9991 00:53:02 -138.771030 0.000015 BFGS: 9992 00:53:02 -138.771030 0.000015 BFGS: 9993 00:53:03 -138.771030 0.000015 BFGS: 9994 00:53:03 -138.771030 0.000015 BFGS: 9995 00:53:04 -138.771030 0.000015 BFGS: 9996 00:53:04 -138.771030 0.000015 BFGS: 9997 00:53:05 -138.771030 0.000015 BFGS: 9998 00:53:06 -138.771030 0.000015 BFGS: 9999 00:53:07 -138.771030 0.000015 BFGS: 10000 00:53:07 -138.771030 0.000015 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7145357423601447e-05 eV/Angstrom Maximum stress component: 7.955427797514959e-07 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 = [[1.50617295e-01 9.39903563e-01 9.53373343e-01] [8.49360606e-01 4.39902232e-01 7.96727633e-01] [8.04722074e-02 4.17492570e-01 6.19500813e-01] [9.22163801e-01 8.19347143e-02 6.44413089e-01] [7.13336026e-01 1.75872505e-01 8.13630781e-01] [2.13335839e-01 8.24165484e-01 4.36469825e-01] [4.22163887e-01 9.18105064e-01 6.05687535e-01] [3.49361206e-01 5.60136015e-01 4.53373713e-01] [5.80474063e-01 5.82546821e-01 6.30596669e-01] [3.90299748e-02 2.05666994e-01 1.80826526e-01] [2.52868222e-01 3.26388742e-01 1.25277312e-01] [7.47110283e-01 8.26388840e-01 6.24822759e-01] [4.19505350e-01 8.25468434e-02 1.19500858e-01] [9.60946374e-01 7.05666154e-01 5.69272557e-01] [9.19505435e-01 9.17491783e-01 1.30598531e-01] [7.86640963e-01 3.24165279e-01 3.13632025e-01] [5.77814143e-01 4.18103947e-01 1.44412864e-01] [4.60947147e-01 2.94372656e-01 6.80828449e-01] [2.47108912e-01 1.73651149e-01 6.25277213e-01] [7.78139777e-02 5.81934527e-01 1.05687869e-01] [2.86641430e-01 6.75873768e-01 9.36469127e-01] [5.39030593e-01 7.94371937e-01 6.92725316e-02] [7.52867977e-01 6.73650623e-01 1.24821760e-01] [6.50617507e-01 6.01349989e-02 2.96725588e-01] [9.83619094e-01 4.99690284e-01 7.42530446e-01] [7.93226059e-01 1.52854585e-01 6.01322259e-01] [2.93226059e-01 8.47184242e-01 6.48778679e-01] [4.83619502e-01 5.00348464e-01 5.07569159e-01] [1.46623771e-01 2.82876337e-01 2.92065886e-01] [8.53354288e-01 7.82876162e-01 4.58034094e-01] [5.16357655e-01 3.48550940e-04 2.42529964e-01] [6.46623847e-01 7.17163186e-01 9.58033329e-01] [2.06752676e-01 6.52854519e-01 1.48778494e-01] [3.53353926e-01 2.17162840e-01 7.92066434e-01] [7.06751710e-01 3.47183558e-01 1.01322840e-01] [1.63583161e-02 9.99690046e-01 7.56894564e-03]] cellpar = Cell([[6.599126348811256, -8.228067255652414e-05, -0.0002851005342935502], [5.160985205504841e-05, 7.359389311701508, -0.0001975271199835352], [0.0001665999709538529, 9.10516429474192e-05, 3.963082046681991]]) forces = [[ 8.53189568e-06 -3.01943255e-06 -2.33012089e-06] [-1.33354614e-06 4.12541919e-08 -5.63835712e-06] [ 3.15261612e-06 7.71397987e-07 3.43152140e-06] [-5.75273500e-06 4.14978520e-06 9.84185994e-07] [-1.33332792e-06 6.39815276e-06 -1.15583097e-06] [ 2.27117242e-06 -2.91710968e-06 1.11216948e-06] [-8.19167990e-06 -3.22885390e-06 1.46760090e-06] [-6.03920790e-06 -1.59909894e-06 -2.92234767e-06] [-6.71192179e-06 -5.90166918e-06 -1.08590633e-07] [-2.47249873e-07 1.29494159e-07 1.87004707e-06] [ 1.18162772e-06 -1.69545489e-06 1.53146408e-06] [-8.65615126e-07 -4.01451492e-06 5.54751790e-07] [ 1.16173322e-07 3.02640204e-06 -2.68601251e-06] [ 1.09923417e-05 -2.20434195e-06 6.20935395e-06] [ 3.32941190e-06 9.13675884e-07 -2.66846326e-07] [ 3.74530622e-07 -6.61244715e-08 -6.54797402e-06] [ 5.85626026e-07 -4.81462444e-06 -6.48516501e-07] [ 3.54965066e-06 2.24691465e-06 -5.18336813e-06] [ 2.74790236e-06 -2.77281644e-07 -9.79747985e-07] [ 5.80695038e-06 1.93646364e-06 8.33002711e-07] [-4.24923728e-06 -1.02716942e-06 2.86170535e-06] [-4.67308213e-06 3.21700154e-06 2.37427891e-06] [-1.36886775e-06 -4.11453581e-06 4.75838869e-07] [ 3.18599576e-07 7.17885677e-06 1.23035676e-06] [ 1.46630184e-06 3.46398484e-06 2.21802056e-07] [ 4.72085862e-06 -1.03796783e-05 7.98463340e-06] [ 7.93305162e-06 8.64006008e-06 -7.81296549e-06] [ 1.69258091e-05 2.43727584e-06 -1.31956458e-06] [-6.36856535e-07 -2.03653806e-06 8.73824678e-06] [-1.02551091e-05 1.39971259e-05 -4.02511141e-06] [-6.74014887e-07 1.46588257e-06 2.84004883e-06] [ 1.01926376e-05 -7.67469052e-07 -4.73571645e-06] [-1.16057096e-05 3.61400492e-06 -5.65370360e-06] [-2.04870580e-06 -1.22859731e-05 5.16367015e-06] [-1.06493305e-06 2.04400127e-06 3.02513421e-06] [-1.71453574e-05 -5.32186392e-06 -8.95038422e-07]] stress = [-2.59949019e-08 -6.05039929e-08 8.80234151e-08 -7.64042828e-07 -1.84919429e-07 -7.95542780e-07] energy per atom = -3.8190569741722444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.