element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 15:51:47 -59.630722 12.448555 BFGS: 1 15:51:48 -62.913832 17.021967 BFGS: 2 15:51:48 -65.315850 7.142202 BFGS: 3 15:51:48 -65.653497 4.532512 BFGS: 4 15:51:49 -66.060672 1.650711 BFGS: 5 15:51:49 -66.235098 1.187316 BFGS: 6 15:51:49 -66.481310 2.192585 BFGS: 7 15:51:50 -66.742263 2.972861 BFGS: 8 15:51:50 -67.052431 3.292904 BFGS: 9 15:51:50 -67.431046 3.150476 BFGS: 10 15:51:51 -67.870880 2.576401 BFGS: 11 15:51:51 -68.331989 1.803893 BFGS: 12 15:51:51 -68.753496 1.971952 BFGS: 13 15:51:52 -69.111399 2.005846 BFGS: 14 15:51:52 -69.546541 2.380295 BFGS: 15 15:51:52 -69.988960 2.948437 BFGS: 16 15:51:53 -70.354662 3.777072 BFGS: 17 15:51:53 -70.809875 3.050003 BFGS: 18 15:51:53 -71.205894 2.929110 BFGS: 19 15:51:53 -71.606190 2.877205 BFGS: 20 15:51:53 -72.022534 2.933642 BFGS: 21 15:51:53 -72.453576 3.050662 BFGS: 22 15:51:53 -72.894941 3.195563 BFGS: 23 15:51:54 -73.344590 3.349560 BFGS: 24 15:51:54 -73.802226 3.504148 BFGS: 25 15:51:54 -74.269400 3.661853 BFGS: 26 15:51:55 -74.748605 3.825069 BFGS: 27 15:51:55 -75.238933 3.982002 BFGS: 28 15:51:55 -75.740525 4.134888 BFGS: 29 15:51:55 -76.255713 4.295648 BFGS: 30 15:51:56 -76.785172 4.450099 BFGS: 31 15:51:56 -77.329879 4.608426 BFGS: 32 15:51:56 -77.890779 4.769898 BFGS: 33 15:51:57 -78.469446 4.940249 BFGS: 34 15:51:57 -79.067185 5.110652 BFGS: 35 15:51:57 -79.684520 5.283699 BFGS: 36 15:51:57 -80.323119 5.461727 BFGS: 37 15:51:57 -80.984873 5.647975 BFGS: 38 15:51:57 -81.671706 5.843493 BFGS: 39 15:51:57 -82.384061 6.034990 BFGS: 40 15:51:58 -83.124394 6.237652 BFGS: 41 15:51:58 -83.893628 6.446061 BFGS: 42 15:51:58 -84.693745 6.661687 BFGS: 43 15:51:58 -85.526756 6.887580 BFGS: 44 15:51:59 -86.395316 7.121404 BFGS: 45 15:51:59 -87.299472 7.357856 BFGS: 46 15:52:00 -88.241518 7.601220 BFGS: 47 15:52:00 -89.222937 7.850257 BFGS: 48 15:52:00 -90.245729 8.118088 BFGS: 49 15:52:01 -91.311489 8.377845 BFGS: 50 15:52:01 -92.419438 8.636574 BFGS: 51 15:52:01 -93.569845 8.894091 BFGS: 52 15:52:02 -94.761825 9.146689 BFGS: 53 15:52:02 -95.993850 9.398413 BFGS: 54 15:52:03 -97.262694 9.624482 BFGS: 55 15:52:03 -98.563875 9.832241 BFGS: 56 15:52:03 -99.890894 10.015209 BFGS: 57 15:52:04 -101.237292 10.165510 BFGS: 58 15:52:04 -102.593305 10.268735 BFGS: 59 15:52:04 -103.946117 10.310287 BFGS: 60 15:52:05 -105.284976 10.290995 BFGS: 61 15:52:05 -106.600180 10.205732 BFGS: 62 15:52:05 -107.881424 10.048465 BFGS: 63 15:52:06 -109.118427 9.814199 BFGS: 64 15:52:06 -110.301247 9.499192 BFGS: 65 15:52:06 -111.420528 9.106863 BFGS: 66 15:52:07 -112.468695 8.623275 BFGS: 67 15:52:07 -113.437004 8.057707 BFGS: 68 15:52:07 -114.318701 7.419110 BFGS: 69 15:52:07 -115.109206 6.694538 BFGS: 70 15:52:08 -115.804533 5.901727 BFGS: 71 15:52:08 -116.406061 5.053378 BFGS: 72 15:52:09 -116.923773 4.196205 BFGS: 73 15:52:09 -117.379020 3.351015 BFGS: 74 15:52:09 -117.810368 2.613286 BFGS: 75 15:52:10 -118.259406 2.573136 BFGS: 76 15:52:10 -118.711734 3.423845 BFGS: 77 15:52:10 -119.179060 4.105191 BFGS: 78 15:52:11 -119.672416 4.817707 BFGS: 79 15:52:11 -120.200528 5.407403 BFGS: 80 15:52:11 -120.772876 5.977065 BFGS: 81 15:52:12 -121.394278 6.462704 BFGS: 82 15:52:12 -122.068453 6.913062 BFGS: 83 15:52:12 -122.797335 7.277827 BFGS: 84 15:52:12 -123.583034 7.583885 BFGS: 85 15:52:13 -124.425303 7.819411 BFGS: 86 15:52:13 -125.322050 8.000617 BFGS: 87 15:52:13 -126.271466 8.120450 BFGS: 88 15:52:14 -127.271940 8.184556 BFGS: 89 15:52:14 -128.322524 8.198344 BFGS: 90 15:52:14 -129.423634 8.169274 BFGS: 91 15:52:15 -130.578657 8.112923 BFGS: 92 15:52:15 -131.793812 8.033772 BFGS: 93 15:52:15 -133.078672 7.958087 BFGS: 94 15:52:16 -134.448447 7.907523 BFGS: 95 15:52:16 -135.931478 7.929190 BFGS: 96 15:52:16 -137.570751 8.104663 BFGS: 97 15:52:16 -139.424537 8.875354 BFGS: 98 15:52:17 -141.554526 9.722378 BFGS: 99 15:52:17 -144.007456 10.652119 BFGS: 100 15:52:17 -146.844146 11.692340 BFGS: 101 15:52:18 -150.125969 12.857592 BFGS: 102 15:52:18 -153.955400 14.150778 BFGS: 103 15:52:18 -158.435888 15.544920 BFGS: 104 15:52:19 -163.791232 17.428141 BFGS: 105 15:52:19 -170.398497 17.957435 BFGS: 106 15:52:19 -173.736733 17.922781 BFGS: 107 15:52:20 -175.838365 18.414919 BFGS: 108 15:52:20 -177.882142 19.169219 BFGS: 109 15:52:20 -179.914156 20.024516 BFGS: 110 15:52:20 -181.901941 21.112378 BFGS: 111 15:52:21 -184.155662 21.942452 BFGS: 112 15:52:21 -186.362859 22.931245 BFGS: 113 15:52:21 -188.595953 23.955133 BFGS: 114 15:52:21 -190.876767 24.916394 BFGS: 115 15:52:22 -193.234154 25.793000 BFGS: 116 15:52:22 -195.675188 26.634255 BFGS: 117 15:52:22 -198.213607 27.414123 BFGS: 118 15:52:22 -200.847085 28.124295 BFGS: 119 15:52:23 -203.581508 28.759637 BFGS: 120 15:52:23 -206.411324 29.312146 BFGS: 121 15:52:23 -209.327796 29.757367 BFGS: 122 15:52:23 -212.392280 30.142850 BFGS: 123 15:52:23 -215.525043 30.406727 BFGS: 124 15:52:24 -218.544498 30.449337 BFGS: 125 15:52:24 -221.276576 30.526735 BFGS: 126 15:52:24 -223.400980 30.448462 BFGS: 127 15:52:24 -225.462680 30.575029 BFGS: 128 15:52:25 -227.131785 30.544038 BFGS: 129 15:52:25 -228.744475 30.680708 BFGS: 130 15:52:25 -230.149624 30.719224 BFGS: 131 15:52:26 -231.469243 30.817537 BFGS: 132 15:52:26 -232.670842 30.863277 BFGS: 133 15:52:26 -233.795606 30.920385 BFGS: 134 15:52:27 -234.837727 30.940068 BFGS: 135 15:52:27 -235.816468 30.954411 BFGS: 136 15:52:27 -236.733148 30.939885 BFGS: 137 15:52:28 -237.599278 30.924751 BFGS: 138 15:52:28 -238.418278 30.882884 BFGS: 139 15:52:28 -239.196758 30.825078 BFGS: 140 15:52:29 -239.940115 30.757407 BFGS: 141 15:52:29 -240.652473 30.679202 BFGS: 142 15:52:29 -241.338393 30.599502 BFGS: 143 15:52:29 -242.000233 30.506121 BFGS: 144 15:52:29 -242.643584 30.417927 BFGS: 145 15:52:29 -243.269576 30.327619 BFGS: 146 15:52:29 -243.882341 30.234523 BFGS: 147 15:52:30 -244.483156 30.148154 BFGS: 148 15:52:30 -245.074637 30.060988 BFGS: 149 15:52:30 -245.657692 29.965653 BFGS: 150 15:52:30 -246.235464 29.881864 BFGS: 151 15:52:30 -246.807483 29.791291 BFGS: 152 15:52:30 -247.376520 29.711702 BFGS: 153 15:52:30 -247.942098 29.626182 BFGS: 154 15:52:30 -248.506688 29.557439 BFGS: 155 15:52:31 -249.069133 29.476139 BFGS: 156 15:52:31 -249.630610 29.446168 BFGS: 157 15:52:31 -250.194381 29.361454 BFGS: 158 15:52:32 -250.762655 29.338682 BFGS: 159 15:52:32 -251.331760 29.246993 BFGS: 160 15:52:33 -251.916485 29.330830 BFGS: 161 15:52:33 -252.515232 29.823737 BFGS: 162 15:52:33 -253.121591 29.750348 BFGS: 163 15:52:34 -253.738667 29.726673 BFGS: 164 15:52:34 -254.368678 29.696217 BFGS: 165 15:52:34 -255.010906 29.677551 BFGS: 166 15:52:34 -255.667171 29.663685 BFGS: 167 15:52:35 -256.340109 29.654798 BFGS: 168 15:52:35 -257.028712 29.636107 BFGS: 169 15:52:35 -257.733311 29.624364 BFGS: 170 15:52:36 -258.456313 29.621460 BFGS: 171 15:52:36 -259.198014 29.616116 BFGS: 172 15:52:36 -259.958379 29.604108 BFGS: 173 15:52:37 -260.737119 29.593032 BFGS: 174 15:52:37 -261.535109 29.582565 BFGS: 175 15:52:37 -262.353048 29.572379 BFGS: 176 15:52:37 -263.191584 29.562198 BFGS: 177 15:52:38 -264.051339 29.551754 BFGS: 178 15:52:38 -264.932918 29.540787 BFGS: 179 15:52:38 -265.836930 29.530878 BFGS: 180 15:52:38 -266.764999 29.528848 BFGS: 181 15:52:39 -267.718720 29.515539 BFGS: 182 15:52:39 -268.696795 29.495029 BFGS: 183 15:52:39 -269.699320 29.477837 BFGS: 184 15:52:40 -270.727091 29.457831 BFGS: 185 15:52:40 -271.780660 29.435477 BFGS: 186 15:52:40 -272.860616 29.422297 BFGS: 187 15:52:41 -273.968296 29.393176 BFGS: 188 15:52:41 -275.103954 29.375548 BFGS: 189 15:52:41 -276.269038 29.338500 BFGS: 190 15:52:42 -277.463162 29.302442 BFGS: 191 15:52:42 -278.687786 29.252436 BFGS: 192 15:52:42 -279.941866 29.211948 BFGS: 193 15:52:43 -281.226652 29.155119 BFGS: 194 15:52:43 -282.541759 29.105788 BFGS: 195 15:52:43 -283.888424 29.041733 BFGS: 196 15:52:43 -285.266856 28.971493 BFGS: 197 15:52:43 -286.677966 28.893161 BFGS: 198 15:52:43 -288.121479 28.810192 BFGS: 199 15:52:44 -289.598693 28.722339 BFGS: 200 15:52:44 -291.110318 28.628492 BFGS: 201 15:52:44 -292.658197 28.515097 BFGS: 202 15:52:44 -294.241103 28.393558 BFGS: 203 15:52:44 -295.858738 28.255779 BFGS: 204 15:52:45 -297.510599 28.112015 BFGS: 205 15:52:45 -299.197598 27.951433 BFGS: 206 15:52:46 -300.918980 27.778052 BFGS: 207 15:52:46 -302.675480 27.593289 BFGS: 208 15:52:46 -304.469084 27.400590 BFGS: 209 15:52:46 -306.298066 27.185080 BFGS: 210 15:52:47 -308.162075 26.955844 BFGS: 211 15:52:47 -310.061938 26.715379 BFGS: 212 15:52:47 -311.997488 26.451942 BFGS: 213 15:52:48 -313.969577 26.173237 BFGS: 214 15:52:48 -315.977189 25.895519 BFGS: 215 15:52:48 -318.023342 26.159999 BFGS: 216 15:52:48 -320.106774 26.674027 BFGS: 217 15:52:49 -322.225330 27.210100 BFGS: 218 15:52:49 -324.380958 27.748356 BFGS: 219 15:52:49 -326.573560 28.289291 BFGS: 220 15:52:49 -328.802301 28.847580 BFGS: 221 15:52:50 -331.070575 29.461487 BFGS: 222 15:52:50 -333.378978 30.050468 BFGS: 223 15:52:50 -335.725208 30.636323 BFGS: 224 15:52:51 -338.110973 31.240541 BFGS: 225 15:52:51 -340.535948 31.849422 BFGS: 226 15:52:51 -343.002414 32.485164 BFGS: 227 15:52:51 -345.510277 33.123869 BFGS: 228 15:52:52 -348.059366 33.771296 BFGS: 229 15:52:52 -350.651111 34.438238 BFGS: 230 15:52:52 -353.288282 35.136292 BFGS: 231 15:52:53 -355.969398 35.835528 BFGS: 232 15:52:53 -358.696101 36.577414 BFGS: 233 15:52:53 -361.470618 37.320487 BFGS: 234 15:52:53 -364.288178 38.070475 BFGS: 235 15:52:54 -367.148978 38.863827 BFGS: 236 15:52:54 -370.051097 39.653672 BFGS: 237 15:52:54 -372.990758 40.482556 BFGS: 238 15:52:55 -375.962054 41.307695 BFGS: 239 15:52:55 -378.967709 42.210980 BFGS: 240 15:52:55 -381.987385 43.063097 BFGS: 241 15:52:55 -385.010867 43.929841 BFGS: 242 15:52:56 -388.023841 44.809123 BFGS: 243 15:52:56 -391.013504 45.790678 BFGS: 244 15:52:56 -393.957793 46.680389 BFGS: 245 15:52:56 -396.836527 47.565930 BFGS: 246 15:52:57 -399.628352 48.405985 BFGS: 247 15:52:57 -402.306768 49.228017 BFGS: 248 15:52:57 -404.849329 49.994964 BFGS: 249 15:52:58 -407.238733 50.684542 BFGS: 250 15:52:58 -409.460418 51.252604 BFGS: 251 15:52:58 -411.510500 51.680499 BFGS: 252 15:52:59 -413.414525 51.958237 BFGS: 253 15:52:59 -415.244363 51.884489 BFGS: 254 15:53:00 -417.111860 51.113219 BFGS: 255 15:53:00 -419.051563 52.168294 BFGS: 256 15:53:00 -420.793449 57.075537 BFGS: 257 15:53:01 -423.098700 56.669483 BFGS: 258 15:53:01 -426.566956 48.744087 BFGS: 259 15:53:01 -429.074155 38.902482 BFGS: 260 15:53:01 -430.432738 28.844803 BFGS: 261 15:53:02 -431.199180 26.915394 BFGS: 262 15:53:02 -431.453426 25.655029 BFGS: 263 15:53:02 -431.594009 27.243358 BFGS: 264 15:53:03 -431.784437 29.662293 BFGS: 265 15:53:03 -432.007711 31.218788 BFGS: 266 15:53:03 -432.397774 33.399355 BFGS: 267 15:53:04 -432.812019 35.582691 BFGS: 268 15:53:04 -433.232196 37.943109 BFGS: 269 15:53:04 -433.651106 40.304055 BFGS: 270 15:53:05 -434.076772 42.652119 BFGS: 271 15:53:05 -434.533565 44.916427 BFGS: 272 15:53:05 -435.039852 47.031286 BFGS: 273 15:53:06 -435.634983 48.986031 BFGS: 274 15:53:06 -436.359637 50.756590 BFGS: 275 15:53:06 -437.237203 52.262503 BFGS: 276 15:53:06 -438.257218 53.479532 BFGS: 277 15:53:07 -439.419801 54.371548 BFGS: 278 15:53:07 -440.741330 54.990718 BFGS: 279 15:53:07 -442.201754 55.342351 BFGS: 280 15:53:08 -443.786326 55.436498 BFGS: 281 15:53:08 -445.493044 55.180684 BFGS: 282 15:53:08 -447.286658 54.703670 BFGS: 283 15:53:09 -449.120772 53.915092 BFGS: 284 15:53:09 -451.127624 52.805995 BFGS: 285 15:53:09 -453.446071 51.197723 BFGS: 286 15:53:10 -456.140208 49.081829 BFGS: 287 15:53:10 -459.251266 46.538886 BFGS: 288 15:53:10 -462.848048 43.541650 BFGS: 289 15:53:11 -466.962626 40.052716 BFGS: 290 15:53:11 -471.608197 36.126998 BFGS: 291 15:53:11 -476.739231 31.792582 BFGS: 292 15:53:12 -482.229812 27.006012 BFGS: 293 15:53:12 -487.743298 21.665561 BFGS: 294 15:53:12 -492.640767 15.231142 BFGS: 295 15:53:13 -495.975974 7.343489 BFGS: 296 15:53:13 -497.294928 6.090955 BFGS: 297 15:53:13 -497.641653 3.818435 BFGS: 298 15:53:13 -497.669956 3.768232 BFGS: 299 15:53:14 -497.687024 4.052275 BFGS: 300 15:53:14 -497.705227 4.736815 BFGS: 301 15:53:14 -497.712373 4.951494 BFGS: 302 15:53:15 -497.718532 4.842807 BFGS: 303 15:53:15 -497.722779 4.657801 BFGS: 304 15:53:16 -497.724505 4.527281 BFGS: 305 15:53:16 -497.725185 4.476202 BFGS: 306 15:53:17 -497.725480 4.452413 BFGS: 307 15:53:17 -497.725597 4.441534 BFGS: 308 15:53:18 -497.725642 4.436027 BFGS: 309 15:53:18 -497.725659 4.432156 BFGS: 310 15:53:18 -497.725664 4.430972 BFGS: 311 15:53:19 -497.725674 4.428337 BFGS: 312 15:53:19 -497.725684 4.426895 BFGS: 313 15:53:19 -497.725727 4.422671 BFGS: 314 15:53:20 -497.725823 4.416750 BFGS: 315 15:53:20 -497.726092 4.405839 BFGS: 316 15:53:20 -497.726777 4.387140 BFGS: 317 15:53:20 -497.728586 4.352618 BFGS: 318 15:53:20 -497.733281 4.287000 BFGS: 319 15:53:21 -497.745434 4.156098 BFGS: 320 15:53:21 -497.776265 4.233644 BFGS: 321 15:53:21 -497.851016 4.562189 BFGS: 322 15:53:22 -498.011948 4.789763 BFGS: 323 15:53:22 -498.288810 4.108537 BFGS: 324 15:53:22 -498.502801 1.829106 BFGS: 325 15:53:23 -498.552245 0.483217 BFGS: 326 15:53:23 -498.559354 0.201338 BFGS: 327 15:53:23 -498.559651 0.032147 BFGS: 328 15:53:24 -498.559657 0.004050 BFGS: 329 15:53:24 -498.559658 0.000540 BFGS: 330 15:53:24 -498.559658 0.000054 BFGS: 331 15:53:24 -498.559658 0.000012 BFGS: 332 15:53:25 -498.559658 0.000001 BFGS: 333 15:53:25 -498.559658 0.000000 BFGS: 334 15:53:25 -498.559658 0.000000 Minimization converged after 334 steps. Maximum force component: 1.6614907942294564e-08 eV/Angstrom Maximum stress component: 5.006610522925535e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.02658212 0.11923244 0.94273309] [0.97341788 0.88076756 0.44273309] [0.38076756 0.52658212 0.19273309] [0.61923244 0.47341788 0.69273309] [0.47341788 0.61923244 0.30726691] [0.52658212 0.38076756 0.80726691] [0.11923244 0.02658212 0.05726691] [0.88076756 0.97341788 0.55726691] [0.97331186 0.46440128 0.31813768] [0.02668814 0.53559872 0.81813768] [0.03559872 0.47331186 0.56813768] [0.96440128 0.52668814 0.06813768] [0.52668814 0.96440128 0.93186232] [0.47331186 0.03559872 0.43186232] [0.46440128 0.97331186 0.68186232] [0.53559872 0.02668814 0.18186232]] cellpar = Cell([[1.732156141715719, 1.8091986219378692e-35, 4.304760456040938e-35], [8.547981693409584e-35, 1.7321561417156959, 9.42226546455554e-18], [-1.1376135034857815e-35, 1.4725720727982898e-16, 4.990030387327833]]) forces = [[-9.99574649e-09 1.30312174e-09 1.23243939e-09] [ 9.99574649e-09 -1.30312174e-09 1.23243939e-09] [-1.30312174e-09 -9.99574649e-09 1.23243939e-09] [ 1.30312174e-09 9.99574649e-09 1.23243939e-09] [ 9.99574649e-09 1.30312174e-09 -1.23243939e-09] [-9.99574649e-09 -1.30312174e-09 -1.23243939e-09] [ 1.30312174e-09 -9.99574649e-09 -1.23243939e-09] [-1.30312174e-09 9.99574649e-09 -1.23243939e-09] [-1.66149079e-08 -3.22685047e-09 -8.69057673e-09] [ 1.66149079e-08 3.22685047e-09 -8.69057673e-09] [ 3.22685047e-09 -1.66149079e-08 -8.69057673e-09] [-3.22685047e-09 1.66149079e-08 -8.69057673e-09] [ 1.66149079e-08 -3.22685047e-09 8.69057673e-09] [-1.66149079e-08 3.22685047e-09 8.69057673e-09] [-3.22685047e-09 -1.66149079e-08 8.69057673e-09] [ 3.22685047e-09 1.66149079e-08 8.69057673e-09]] stress = [-5.00661052e-09 -5.00661052e-09 -2.26376914e-09 1.45609090e-25 -7.30129998e-31 -2.02651784e-47] energy per atom = -31.159978603560297 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 15:53:27 -59.584069 11.835999 BFGS: 1 15:53:27 -62.445447 17.775847 BFGS: 2 15:53:27 -64.737232 7.936474 BFGS: 3 15:53:27 -65.252830 4.771843 BFGS: 4 15:53:27 -65.774105 1.689191 BFGS: 5 15:53:27 -66.278617 2.866022 BFGS: 6 15:53:28 -66.870546 4.482983 BFGS: 7 15:53:28 -67.835475 2.640277 BFGS: 8 15:53:28 -68.561352 4.085180 BFGS: 9 15:53:28 -68.860509 10.999378 BFGS: 10 15:53:28 -69.869017 3.688870 BFGS: 11 15:53:28 -70.934276 3.613711 BFGS: 12 15:53:28 -71.972508 4.760922 BFGS: 13 15:53:28 -72.866856 6.555256 BFGS: 14 15:53:28 -73.652455 8.150168 BFGS: 15 15:53:28 -74.395365 9.441269 BFGS: 16 15:53:28 -75.160008 10.524312 BFGS: 17 15:53:28 -75.945634 11.522737 BFGS: 18 15:53:28 -76.745097 12.490398 BFGS: 19 15:53:28 -77.558704 13.444736 BFGS: 20 15:53:28 -78.386079 14.417251 BFGS: 21 15:53:28 -79.210328 15.372972 BFGS: 22 15:53:28 -80.025511 16.362883 BFGS: 23 15:53:28 -80.822497 17.353712 BFGS: 24 15:53:28 -81.594807 18.332321 BFGS: 25 15:53:29 -82.340147 19.277307 BFGS: 26 15:53:29 -83.061193 20.159944 BFGS: 27 15:53:29 -83.764301 20.936387 BFGS: 28 15:53:29 -84.456230 21.534813 BFGS: 29 15:53:29 -85.135414 21.845792 BFGS: 30 15:53:29 -85.780570 21.730910 BFGS: 31 15:53:29 -86.361532 21.170080 BFGS: 32 15:53:29 -86.879821 20.417613 BFGS: 33 15:53:29 -87.371600 19.731894 BFGS: 34 15:53:29 -87.860210 19.177319 BFGS: 35 15:53:29 -88.350923 18.715115 BFGS: 36 15:53:29 -88.843865 18.252095 BFGS: 37 15:53:29 -89.351971 17.808089 BFGS: 38 15:53:29 -89.891318 17.405821 BFGS: 39 15:53:29 -90.481494 17.067257 BFGS: 40 15:53:29 -91.144804 16.809175 BFGS: 41 15:53:29 -91.905304 16.640567 BFGS: 42 15:53:29 -92.788393 16.562677 BFGS: 43 15:53:29 -93.820482 16.570211 BFGS: 44 15:53:29 -95.027709 16.651850 BFGS: 45 15:53:29 -96.432980 16.789501 BFGS: 46 15:53:30 -98.051109 16.957131 BFGS: 47 15:53:30 -99.881319 17.120779 BFGS: 48 15:53:30 -101.894784 18.242500 BFGS: 49 15:53:30 -104.011724 19.252223 BFGS: 50 15:53:30 -106.054273 19.163816 BFGS: 51 15:53:30 -107.860675 17.708204 BFGS: 52 15:53:30 -109.396442 16.821800 BFGS: 53 15:53:30 -110.690167 16.575269 BFGS: 54 15:53:30 -111.811798 16.259500 BFGS: 55 15:53:30 -112.837385 15.803150 BFGS: 56 15:53:30 -113.798841 15.172328 BFGS: 57 15:53:30 -114.692419 14.328792 BFGS: 58 15:53:30 -115.511419 13.299046 BFGS: 59 15:53:30 -116.264786 12.228573 BFGS: 60 15:53:30 -116.979195 12.122794 BFGS: 61 15:53:30 -117.687666 12.031013 BFGS: 62 15:53:30 -118.413297 11.971171 BFGS: 63 15:53:31 -119.165821 11.955836 BFGS: 64 15:53:31 -119.945364 11.986357 BFGS: 65 15:53:31 -120.747364 12.058263 BFGS: 66 15:53:31 -121.565873 12.178232 BFGS: 67 15:53:31 -122.393098 12.312825 BFGS: 68 15:53:31 -123.225287 12.474290 BFGS: 69 15:53:31 -124.058606 12.664994 BFGS: 70 15:53:31 -124.884406 12.885345 BFGS: 71 15:53:31 -125.698737 13.092849 BFGS: 72 15:53:31 -126.500179 13.310953 BFGS: 73 15:53:31 -127.286465 13.533923 BFGS: 74 15:53:31 -128.055964 13.764607 BFGS: 75 15:53:31 -128.802466 13.995124 BFGS: 76 15:53:31 -129.527818 14.222752 BFGS: 77 15:53:31 -130.231098 14.448577 BFGS: 78 15:53:32 -130.912764 14.677444 BFGS: 79 15:53:32 -131.568587 14.894451 BFGS: 80 15:53:32 -132.204961 15.102088 BFGS: 81 15:53:32 -132.823944 15.310564 BFGS: 82 15:53:32 -133.425581 15.503846 BFGS: 83 15:53:32 -134.014276 15.682148 BFGS: 84 15:53:32 -134.591818 15.875751 BFGS: 85 15:53:32 -135.157326 16.047709 BFGS: 86 15:53:32 -135.717895 16.209422 BFGS: 87 15:53:32 -136.275277 16.371605 BFGS: 88 15:53:32 -136.827606 16.521864 BFGS: 89 15:53:32 -137.380377 16.663572 BFGS: 90 15:53:32 -137.934495 16.799414 BFGS: 91 15:53:32 -138.490688 16.929495 BFGS: 92 15:53:33 -139.049625 17.053818 BFGS: 93 15:53:33 -139.611961 17.172345 BFGS: 94 15:53:33 -140.178360 17.285006 BFGS: 95 15:53:33 -140.749525 17.391698 BFGS: 96 15:53:33 -141.327141 17.503139 BFGS: 97 15:53:33 -141.899882 17.598242 BFGS: 98 15:53:33 -142.482507 17.684643 BFGS: 99 15:53:33 -143.075866 17.774481 BFGS: 100 15:53:33 -143.675711 17.850502 BFGS: 101 15:53:33 -144.281784 17.918883 BFGS: 102 15:53:33 -144.901837 17.978433 BFGS: 103 15:53:33 -145.536867 18.048464 BFGS: 104 15:53:33 -146.178286 18.108488 BFGS: 105 15:53:34 -146.831156 18.145069 BFGS: 106 15:53:34 -147.502174 18.170723 BFGS: 107 15:53:34 -148.191892 18.186306 BFGS: 108 15:53:34 -148.900842 18.191100 BFGS: 109 15:53:34 -149.629558 18.183871 BFGS: 110 15:53:34 -150.378577 18.163115 BFGS: 111 15:53:34 -151.148422 18.127099 BFGS: 112 15:53:34 -151.939589 18.073838 BFGS: 113 15:53:34 -152.752535 18.001057 BFGS: 114 15:53:34 -153.587669 17.906131 BFGS: 115 15:53:34 -154.445335 17.786028 BFGS: 116 15:53:34 -155.325811 17.637223 BFGS: 117 15:53:34 -156.229306 17.455600 BFGS: 118 15:53:34 -157.155969 17.236324 BFGS: 119 15:53:34 -158.105914 16.973670 BFGS: 120 15:53:34 -159.079271 16.660796 BFGS: 121 15:53:34 -160.077512 16.327419 BFGS: 122 15:53:34 -161.084084 15.903695 BFGS: 123 15:53:34 -162.107882 15.390822 BFGS: 124 15:53:34 -163.159308 14.783453 BFGS: 125 15:53:35 -164.241329 14.061110 BFGS: 126 15:53:35 -165.360386 13.200623 BFGS: 127 15:53:35 -166.532755 12.154043 BFGS: 128 15:53:35 -167.777521 10.905693 BFGS: 129 15:53:35 -169.150288 10.529161 BFGS: 130 15:53:35 -170.779123 10.308369 BFGS: 131 15:53:35 -172.944491 12.015591 BFGS: 132 15:53:35 -175.128095 16.866421 BFGS: 133 15:53:35 -177.347828 21.718898 BFGS: 134 15:53:35 -179.555935 25.890691 BFGS: 135 15:53:35 -181.800608 28.819444 BFGS: 136 15:53:35 -183.907675 30.159149 BFGS: 137 15:53:35 -185.926092 30.451515 BFGS: 138 15:53:35 -187.880437 30.154671 BFGS: 139 15:53:35 -189.777346 29.545535 BFGS: 140 15:53:35 -191.619796 28.789326 BFGS: 141 15:53:35 -193.406803 27.987599 BFGS: 142 15:53:35 -195.137015 27.233717 BFGS: 143 15:53:35 -196.820701 26.543599 BFGS: 144 15:53:35 -198.462240 25.961201 BFGS: 145 15:53:35 -200.067985 25.489931 BFGS: 146 15:53:36 -201.647663 25.117301 BFGS: 147 15:53:36 -203.211386 24.846708 BFGS: 148 15:53:36 -204.767266 24.639436 BFGS: 149 15:53:36 -206.328600 24.595499 BFGS: 150 15:53:36 -207.933184 24.573229 BFGS: 151 15:53:36 -209.619676 24.497850 BFGS: 152 15:53:36 -211.413373 24.354820 BFGS: 153 15:53:36 -213.333669 24.131193 BFGS: 154 15:53:36 -215.403000 23.805966 BFGS: 155 15:53:36 -217.565325 23.397238 BFGS: 156 15:53:36 -219.653781 22.954822 BFGS: 157 15:53:36 -221.619952 22.515017 BFGS: 158 15:53:36 -223.492902 22.138634 BFGS: 159 15:53:36 -225.996904 22.083639 BFGS: 160 15:53:36 -228.352905 21.783805 BFGS: 161 15:53:36 -230.757395 21.645035 BFGS: 162 15:53:36 -233.186354 21.446530 BFGS: 163 15:53:37 -235.682937 21.282911 BFGS: 164 15:53:37 -238.237744 21.100458 BFGS: 165 15:53:37 -240.850947 20.909769 BFGS: 166 15:53:37 -243.509584 20.687820 BFGS: 167 15:53:37 -246.200221 20.441522 BFGS: 168 15:53:37 -248.899956 20.238667 BFGS: 169 15:53:37 -251.585770 20.309321 BFGS: 170 15:53:37 -254.196495 20.312452 BFGS: 171 15:53:37 -256.772380 20.270397 BFGS: 172 15:53:37 -259.212650 20.088272 BFGS: 173 15:53:37 -261.647916 19.874081 BFGS: 174 15:53:37 -263.877052 19.504821 BFGS: 175 15:53:37 -266.105772 19.069191 BFGS: 176 15:53:37 -268.133041 18.495401 BFGS: 177 15:53:38 -270.099289 17.834450 BFGS: 178 15:53:38 -271.889231 17.037461 BFGS: 179 15:53:38 -273.576768 16.109461 BFGS: 180 15:53:38 -275.071680 15.061036 BFGS: 181 15:53:38 -276.434555 13.883080 BFGS: 182 15:53:38 -277.568996 13.247698 BFGS: 183 15:53:38 -278.550209 12.827638 BFGS: 184 15:53:38 -279.291374 12.160410 BFGS: 185 15:53:38 -279.878725 12.648200 BFGS: 186 15:53:38 -280.310965 13.188696 BFGS: 187 15:53:38 -280.603000 13.170328 BFGS: 188 15:53:38 -280.850878 12.028598 BFGS: 189 15:53:38 -281.193770 10.885442 BFGS: 190 15:53:38 -281.435592 10.148270 BFGS: 191 15:53:39 -281.692790 8.277390 BFGS: 192 15:53:39 -281.789876 9.193702 BFGS: 193 15:53:39 -281.880625 10.965040 BFGS: 194 15:53:39 -281.911826 11.634389 BFGS: 195 15:53:39 -281.945812 12.713226 BFGS: 196 15:53:39 -281.961757 13.136542 BFGS: 197 15:53:39 -281.983432 13.662015 BFGS: 198 15:53:39 -281.989660 13.696245 BFGS: 199 15:53:39 -281.992891 13.671883 BFGS: 200 15:53:39 -281.994081 13.631449 BFGS: 201 15:53:39 -281.994860 13.596957 BFGS: 202 15:53:39 -281.995152 13.584112 BFGS: 203 15:53:39 -281.997680 13.528986 BFGS: 204 15:53:40 -282.002603 13.453355 BFGS: 205 15:53:40 -282.017222 13.329463 BFGS: 206 15:53:40 -282.053574 13.144567 BFGS: 207 15:53:40 -282.150314 12.883300 BFGS: 208 15:53:40 -282.400299 12.559354 BFGS: 209 15:53:40 -282.985468 12.316253 BFGS: 210 15:53:40 -283.760838 12.316974 BFGS: 211 15:53:40 -284.726496 12.474341 BFGS: 212 15:53:40 -285.691569 13.408947 BFGS: 213 15:53:40 -286.663060 14.265568 BFGS: 214 15:53:40 -287.651379 15.040781 BFGS: 215 15:53:40 -288.649003 15.771831 BFGS: 216 15:53:40 -289.638718 16.526684 BFGS: 217 15:53:41 -290.637004 17.238417 BFGS: 218 15:53:41 -291.663648 17.963640 BFGS: 219 15:53:41 -292.730283 18.680832 BFGS: 220 15:53:41 -293.848416 19.419226 BFGS: 221 15:53:41 -295.034175 20.148984 BFGS: 222 15:53:41 -296.295336 20.868697 BFGS: 223 15:53:41 -297.634872 21.617873 BFGS: 224 15:53:41 -299.066546 22.340753 BFGS: 225 15:53:41 -300.592662 23.091596 BFGS: 226 15:53:41 -302.232178 23.829017 BFGS: 227 15:53:41 -303.975503 24.565793 BFGS: 228 15:53:41 -305.829436 25.277522 BFGS: 229 15:53:42 -307.796748 25.977060 BFGS: 230 15:53:42 -309.880679 26.676739 BFGS: 231 15:53:42 -312.086632 27.365379 BFGS: 232 15:53:42 -314.416155 28.052252 BFGS: 233 15:53:42 -316.870739 28.722099 BFGS: 234 15:53:42 -319.450057 29.396976 BFGS: 235 15:53:42 -322.151007 30.043799 BFGS: 236 15:53:42 -324.965546 30.639641 BFGS: 237 15:53:42 -327.887858 31.214746 BFGS: 238 15:53:42 -330.903433 31.734189 BFGS: 239 15:53:42 -333.985716 32.168445 BFGS: 240 15:53:42 -337.104167 32.480582 BFGS: 241 15:53:43 -340.220514 32.653631 BFGS: 242 15:53:43 -343.280621 32.668239 BFGS: 243 15:53:43 -346.270011 32.511796 BFGS: 244 15:53:43 -349.161795 32.167966 BFGS: 245 15:53:43 -351.926037 31.600762 BFGS: 246 15:53:43 -354.541630 30.802426 BFGS: 247 15:53:43 -356.994904 29.765192 BFGS: 248 15:53:43 -359.286156 28.537468 BFGS: 249 15:53:43 -361.426938 27.156252 BFGS: 250 15:53:44 -363.432600 25.571830 BFGS: 251 15:53:44 -365.323664 23.891264 BFGS: 252 15:53:44 -367.118071 22.132649 BFGS: 253 15:53:44 -368.843832 20.341683 BFGS: 254 15:53:44 -370.528256 18.516540 BFGS: 255 15:53:44 -372.218525 16.790836 BFGS: 256 15:53:44 -373.948498 15.433192 BFGS: 257 15:53:44 -375.720591 16.458753 BFGS: 258 15:53:44 -377.647771 17.697410 BFGS: 259 15:53:44 -379.942273 19.178261 BFGS: 260 15:53:45 -382.902413 20.544969 BFGS: 261 15:53:45 -386.689889 21.614653 BFGS: 262 15:53:45 -391.456855 22.122463 BFGS: 263 15:53:45 -396.884643 22.037430 BFGS: 264 15:53:45 -403.075427 21.487688 BFGS: 265 15:53:45 -409.241731 20.637125 BFGS: 266 15:53:45 -414.598074 22.314578 BFGS: 267 15:53:45 -422.568541 25.583568 BFGS: 268 15:53:46 -429.901141 28.244073 BFGS: 269 15:53:46 -436.491015 29.613666 BFGS: 270 15:53:46 -443.123545 30.631415 BFGS: 271 15:53:46 -449.544481 31.075491 BFGS: 272 15:53:46 -455.422946 30.317126 BFGS: 273 15:53:46 -461.622123 29.700331 BFGS: 274 15:53:46 -467.257307 28.116821 BFGS: 275 15:53:46 -472.561078 25.863984 BFGS: 276 15:53:47 -477.342098 22.644771 BFGS: 277 15:53:47 -481.557153 18.443501 BFGS: 278 15:53:47 -485.126407 13.229699 BFGS: 279 15:53:47 -488.015138 8.405584 BFGS: 280 15:53:47 -490.217420 7.088755 BFGS: 281 15:53:47 -491.792066 8.045970 BFGS: 282 15:53:47 -492.750621 10.998988 BFGS: 283 15:53:47 -493.658006 9.494542 BFGS: 284 15:53:48 -494.214029 6.748665 BFGS: 285 15:53:48 -494.444918 7.477002 BFGS: 286 15:53:48 -494.600426 7.132980 BFGS: 287 15:53:48 -494.778356 6.924485 BFGS: 288 15:53:48 -495.038678 6.036584 BFGS: 289 15:53:48 -495.752270 5.511696 BFGS: 290 15:53:48 -496.552864 7.633795 BFGS: 291 15:53:49 -497.504912 8.710375 BFGS: 292 15:53:49 -498.735993 9.741224 BFGS: 293 15:53:49 -501.190241 10.252407 BFGS: 294 15:53:49 -504.798228 10.079328 BFGS: 295 15:53:49 -509.963103 10.368137 BFGS: 296 15:53:49 -516.475569 12.350577 BFGS: 297 15:53:49 -523.826007 13.079538 BFGS: 298 15:53:50 -530.840566 11.806154 BFGS: 299 15:53:50 -535.447866 9.070014 BFGS: 300 15:53:50 -537.481900 7.773708 BFGS: 301 15:53:50 -538.106274 6.768246 BFGS: 302 15:53:50 -538.439134 6.296495 BFGS: 303 15:53:50 -538.653403 7.621420 BFGS: 304 15:53:50 -539.027001 8.774371 BFGS: 305 15:53:51 -539.512948 7.233981 BFGS: 306 15:53:51 -539.739445 4.804089 BFGS: 307 15:53:51 -539.805788 4.954614 BFGS: 308 15:53:51 -539.840631 5.013032 BFGS: 309 15:53:51 -539.862848 5.083547 BFGS: 310 15:53:51 -539.883204 5.074116 BFGS: 311 15:53:52 -539.893426 4.996690 BFGS: 312 15:53:52 -539.898699 4.914348 BFGS: 313 15:53:52 -539.901038 4.869097 BFGS: 314 15:53:52 -539.902032 4.847223 BFGS: 315 15:53:52 -539.902418 4.842904 BFGS: 316 15:53:52 -539.902585 4.843419 BFGS: 317 15:53:52 -539.902601 4.844931 BFGS: 318 15:53:53 -539.902804 4.861616 BFGS: 319 15:53:53 -539.903081 4.875884 BFGS: 320 15:53:53 -539.904024 4.906803 BFGS: 321 15:53:53 -539.906268 4.952518 BFGS: 322 15:53:53 -539.912383 5.030936 BFGS: 323 15:53:53 -539.928227 5.159586 BFGS: 324 15:53:53 -539.970259 5.378862 BFGS: 325 15:53:54 -540.081975 5.755794 BFGS: 326 15:53:54 -540.385386 9.045028 BFGS: 327 15:53:54 -541.187409 15.984239 BFGS: 328 15:53:54 -542.578054 23.075490 BFGS: 329 15:53:54 -544.150269 27.350147 BFGS: 330 15:53:54 -545.946527 28.278158 BFGS: 331 15:53:54 -547.981044 23.641275 BFGS: 332 15:53:55 -550.070282 8.993712 BFGS: 333 15:53:55 -550.530057 1.403943 BFGS: 334 15:53:55 -550.554884 0.080707 BFGS: 335 15:53:55 -550.555205 0.032609 BFGS: 336 15:53:55 -550.555218 0.028401 BFGS: 337 15:53:55 -550.555225 0.001810 BFGS: 338 15:53:56 -550.555225 0.000196 BFGS: 339 15:53:56 -550.555225 0.000096 BFGS: 340 15:53:56 -550.555225 0.000021 BFGS: 341 15:53:56 -550.555225 0.000004 BFGS: 342 15:53:56 -550.555225 0.000000 BFGS: 343 15:53:56 -550.555225 0.000000 BFGS: 344 15:53:56 -550.555225 0.000000 Minimization converged after 344 steps. Maximum force component: 1.3232894325611682e-08 eV/Angstrom Maximum stress component: 3.86192286647162e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.91594416 0.08522013 0.12123254] [0.08405584 0.91477987 0.62123254] [0.41477987 0.41594416 0.37123254] [0.58522013 0.58405584 0.87123254] [0.58405584 0.58522013 0.12876746] [0.41594416 0.41477987 0.62876746] [0.08522013 0.91594416 0.87876746] [0.91477987 0.08405584 0.37876746] [0.9167197 0.41486975 0.5410487 ] [0.0832803 0.58513025 0.0410487 ] [0.08513025 0.4167197 0.7910487 ] [0.91486975 0.5832803 0.2910487 ] [0.5832803 0.91486975 0.7089513 ] [0.4167197 0.08513025 0.2089513 ] [0.41486975 0.9167197 0.4589513 ] [0.58513025 0.0832803 0.9589513 ]] cellpar = Cell([[1.6656909345834847, -8.395759148683504e-35, -5.578691851951769e-37], [1.4106805342295554e-34, 1.6656909345835127, -7.26011980647754e-18], [1.9328511854129205e-36, -7.10277802062145e-18, 4.879436030737209]]) forces = [[-7.21245406e-09 -5.62398709e-11 1.77431598e-09] [ 7.21245406e-09 5.62398709e-11 1.77431598e-09] [ 5.62398709e-11 -7.21245406e-09 1.77431598e-09] [-5.62398709e-11 7.21245406e-09 1.77431598e-09] [ 7.21245406e-09 -5.62398709e-11 -1.77431598e-09] [-7.21245406e-09 5.62398709e-11 -1.77431598e-09] [-5.62398709e-11 -7.21245406e-09 -1.77431598e-09] [ 5.62398709e-11 7.21245406e-09 -1.77431598e-09] [ 1.32328943e-08 -7.32107495e-09 6.85422168e-09] [-1.32328943e-08 7.32107495e-09 6.85422168e-09] [ 7.32107495e-09 1.32328943e-08 6.85422168e-09] [-7.32107495e-09 -1.32328943e-08 6.85422168e-09] [-1.32328943e-08 -7.32107495e-09 -6.85422168e-09] [ 1.32328943e-08 7.32107495e-09 -6.85422168e-09] [-7.32107495e-09 1.32328943e-08 -6.85422168e-09] [ 7.32107495e-09 -1.32328943e-08 -6.85422168e-09]] stress = [6.56261094e-10 6.56261094e-10 3.86192287e-09 4.44882703e-26 1.28675640e-44 9.01283861e-61] energy per atom = -34.409701557049395 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 15:53:58 -59.738582 12.315979 BFGS: 1 15:53:58 -62.853608 17.426622 BFGS: 2 15:53:59 -65.261306 7.671007 BFGS: 3 15:53:59 -65.680676 4.496319 BFGS: 4 15:53:59 -66.078268 1.618006 BFGS: 5 15:53:59 -66.254361 1.223842 BFGS: 6 15:53:59 -66.505456 2.260923 BFGS: 7 15:53:59 -66.775478 3.003318 BFGS: 8 15:53:59 -67.103332 3.212172 BFGS: 9 15:53:59 -67.502068 2.930013 BFGS: 10 15:53:59 -67.952813 2.269607 BFGS: 11 15:53:59 -68.410331 1.741963 BFGS: 12 15:53:59 -68.830014 1.970887 BFGS: 13 15:54:00 -69.205727 1.955040 BFGS: 14 15:54:00 -69.702592 3.098541 BFGS: 15 15:54:00 -70.109415 3.410071 BFGS: 16 15:54:00 -70.513347 3.768657 BFGS: 17 15:54:00 -70.909282 4.160110 BFGS: 18 15:54:00 -71.288771 4.562272 BFGS: 19 15:54:00 -71.648111 4.960433 BFGS: 20 15:54:00 -71.987705 5.348136 BFGS: 21 15:54:00 -72.311402 5.716868 BFGS: 22 15:54:00 -72.623394 6.070838 BFGS: 23 15:54:00 -72.929307 6.420995 BFGS: 24 15:54:00 -73.232191 6.749367 BFGS: 25 15:54:00 -73.535201 7.064849 BFGS: 26 15:54:00 -73.839913 7.371693 BFGS: 27 15:54:00 -74.147203 7.672822 BFGS: 28 15:54:00 -74.452375 7.971558 BFGS: 29 15:54:00 -74.757371 8.266170 BFGS: 30 15:54:00 -75.063300 8.563120 BFGS: 31 15:54:00 -75.370443 8.847589 BFGS: 32 15:54:00 -75.679340 9.131947 BFGS: 33 15:54:00 -75.991081 9.404829 BFGS: 34 15:54:00 -76.305601 9.671247 BFGS: 35 15:54:00 -76.623722 9.930738 BFGS: 36 15:54:00 -76.946371 10.182772 BFGS: 37 15:54:00 -77.275162 10.430288 BFGS: 38 15:54:00 -77.611914 10.663928 BFGS: 39 15:54:00 -77.956451 10.888667 BFGS: 40 15:54:00 -78.310125 11.103365 BFGS: 41 15:54:00 -78.674304 11.306779 BFGS: 42 15:54:00 -79.050342 11.497431 BFGS: 43 15:54:01 -79.440137 11.681587 BFGS: 44 15:54:01 -79.844413 11.841398 BFGS: 45 15:54:01 -80.264710 11.984688 BFGS: 46 15:54:01 -80.701677 12.104440 BFGS: 47 15:54:01 -81.154028 12.191109 BFGS: 48 15:54:01 -81.618512 12.241151 BFGS: 49 15:54:01 -82.090396 12.247421 BFGS: 50 15:54:01 -82.563198 12.209785 BFGS: 51 15:54:01 -83.027600 12.120350 BFGS: 52 15:54:01 -83.476730 11.972792 BFGS: 53 15:54:01 -83.906926 11.792518 BFGS: 54 15:54:01 -84.321719 11.604795 BFGS: 55 15:54:01 -84.729249 11.433888 BFGS: 56 15:54:01 -85.137588 11.294697 BFGS: 57 15:54:01 -85.553040 11.207698 BFGS: 58 15:54:01 -85.976202 11.135457 BFGS: 59 15:54:01 -86.408277 11.094810 BFGS: 60 15:54:01 -86.847905 11.069958 BFGS: 61 15:54:01 -87.294546 11.059643 BFGS: 62 15:54:01 -87.747518 11.060472 BFGS: 63 15:54:01 -88.203922 11.071668 BFGS: 64 15:54:01 -88.666662 11.100100 BFGS: 65 15:54:01 -89.137940 11.128319 BFGS: 66 15:54:01 -89.618333 11.163185 BFGS: 67 15:54:01 -90.109989 11.205049 BFGS: 68 15:54:01 -90.615009 11.254179 BFGS: 69 15:54:01 -91.135469 11.310802 BFGS: 70 15:54:01 -91.673434 11.375133 BFGS: 71 15:54:01 -92.230976 11.447393 BFGS: 72 15:54:01 -92.810190 11.527822 BFGS: 73 15:54:02 -93.414615 11.642731 BFGS: 74 15:54:02 -94.046630 11.740157 BFGS: 75 15:54:02 -94.708293 11.849362 BFGS: 76 15:54:02 -95.401292 11.965796 BFGS: 77 15:54:02 -96.129569 12.115962 BFGS: 78 15:54:02 -96.897092 12.260277 BFGS: 79 15:54:02 -97.704826 12.410472 BFGS: 80 15:54:02 -98.556467 12.576619 BFGS: 81 15:54:02 -99.458507 12.750374 BFGS: 82 15:54:02 -100.417844 12.953446 BFGS: 83 15:54:02 -101.442293 13.154205 BFGS: 84 15:54:02 -102.540765 13.367801 BFGS: 85 15:54:02 -103.728251 13.597832 BFGS: 86 15:54:02 -105.026156 13.845454 BFGS: 87 15:54:02 -106.465367 14.114139 BFGS: 88 15:54:02 -108.089744 14.403057 BFGS: 89 15:54:02 -109.961696 14.716899 BFGS: 90 15:54:02 -112.163512 15.057218 BFGS: 91 15:54:02 -114.794957 15.424467 BFGS: 92 15:54:02 -117.966955 15.815621 BFGS: 93 15:54:02 -121.793459 16.219611 BFGS: 94 15:54:02 -126.388894 16.598812 BFGS: 95 15:54:02 -131.920446 16.818088 BFGS: 96 15:54:02 -138.448249 16.130237 BFGS: 97 15:54:03 -142.079438 16.388129 BFGS: 98 15:54:03 -144.936179 17.029304 BFGS: 99 15:54:03 -147.840771 17.707178 BFGS: 100 15:54:03 -150.776925 18.360252 BFGS: 101 15:54:03 -153.747199 18.929076 BFGS: 102 15:54:03 -156.732349 19.363032 BFGS: 103 15:54:03 -159.738764 19.705652 BFGS: 104 15:54:03 -162.712245 19.780627 BFGS: 105 15:54:03 -165.636539 19.790802 BFGS: 106 15:54:03 -168.347251 19.226760 BFGS: 107 15:54:03 -170.835110 18.622764 BFGS: 108 15:54:03 -172.796499 17.360404 BFGS: 109 15:54:03 -174.098060 16.302766 BFGS: 110 15:54:03 -174.991922 15.352943 BFGS: 111 15:54:03 -175.720580 14.687961 BFGS: 112 15:54:03 -176.388255 14.193380 BFGS: 113 15:54:03 -177.039189 13.842714 BFGS: 114 15:54:03 -177.690669 13.555666 BFGS: 115 15:54:03 -178.347158 13.307111 BFGS: 116 15:54:04 -179.008796 13.085737 BFGS: 117 15:54:04 -179.675774 12.886844 BFGS: 118 15:54:04 -180.329265 13.163679 BFGS: 119 15:54:04 -180.951077 14.202247 BFGS: 120 15:54:04 -181.744360 15.060581 BFGS: 121 15:54:04 -182.623279 16.101144 BFGS: 122 15:54:04 -183.730671 17.365034 BFGS: 123 15:54:04 -184.962755 18.771235 BFGS: 124 15:54:04 -186.108295 20.007148 BFGS: 125 15:54:04 -187.202588 21.234720 BFGS: 126 15:54:04 -188.266154 22.624770 BFGS: 127 15:54:04 -189.337674 24.042593 BFGS: 128 15:54:04 -190.411410 25.489648 BFGS: 129 15:54:04 -191.519174 26.990662 BFGS: 130 15:54:04 -192.712002 28.614885 BFGS: 131 15:54:04 -193.974898 30.364291 BFGS: 132 15:54:04 -195.335399 32.269904 BFGS: 133 15:54:05 -196.757372 34.311980 BFGS: 134 15:54:05 -198.029085 36.174472 BFGS: 135 15:54:05 -199.198809 37.908156 BFGS: 136 15:54:05 -200.329540 39.572971 BFGS: 137 15:54:05 -201.448884 41.197117 BFGS: 138 15:54:05 -202.602810 42.820448 BFGS: 139 15:54:05 -203.836381 44.479329 BFGS: 140 15:54:05 -205.199918 46.220995 BFGS: 141 15:54:05 -206.731739 48.070690 BFGS: 142 15:54:05 -208.519636 50.082408 BFGS: 143 15:54:05 -210.515995 52.164985 BFGS: 144 15:54:05 -212.649109 54.188668 BFGS: 145 15:54:05 -214.884184 56.097478 BFGS: 146 15:54:05 -217.260107 57.868253 BFGS: 147 15:54:06 -219.790356 59.451776 BFGS: 148 15:54:06 -222.473409 60.772221 BFGS: 149 15:54:06 -225.309025 61.789989 BFGS: 150 15:54:06 -228.333015 62.514680 BFGS: 151 15:54:06 -231.557828 62.923960 BFGS: 152 15:54:06 -234.970820 63.003683 BFGS: 153 15:54:06 -238.583789 62.778765 BFGS: 154 15:54:06 -242.406562 62.266411 BFGS: 155 15:54:06 -246.376727 61.465316 BFGS: 156 15:54:06 -250.485793 60.408701 BFGS: 157 15:54:06 -254.719417 59.110632 BFGS: 158 15:54:06 -258.966146 57.577536 BFGS: 159 15:54:07 -263.246654 55.852102 BFGS: 160 15:54:07 -267.470671 53.941493 BFGS: 161 15:54:07 -271.613398 51.889016 BFGS: 162 15:54:07 -275.532092 49.715067 BFGS: 163 15:54:07 -279.342127 47.475484 BFGS: 164 15:54:07 -283.408580 45.201573 BFGS: 165 15:54:07 -287.672381 42.850903 BFGS: 166 15:54:07 -292.205888 40.388007 BFGS: 167 15:54:07 -296.995715 37.777779 BFGS: 168 15:54:07 -302.011698 35.011206 BFGS: 169 15:54:08 -307.291883 32.106216 BFGS: 170 15:54:08 -312.819696 29.177426 BFGS: 171 15:54:08 -318.604765 27.608465 BFGS: 172 15:54:08 -323.522592 26.809138 BFGS: 173 15:54:08 -327.712873 26.061413 BFGS: 174 15:54:08 -331.255395 25.378940 BFGS: 175 15:54:08 -334.283409 24.733090 BFGS: 176 15:54:08 -336.972119 24.075287 BFGS: 177 15:54:08 -339.517879 23.346259 BFGS: 178 15:54:08 -342.081867 22.474923 BFGS: 179 15:54:09 -344.690691 21.435832 BFGS: 180 15:54:09 -347.368358 20.994584 BFGS: 181 15:54:09 -350.140232 21.215074 BFGS: 182 15:54:09 -352.893255 21.621746 BFGS: 183 15:54:09 -355.866209 24.683562 BFGS: 184 15:54:09 -358.143310 27.238600 BFGS: 185 15:54:09 -362.561595 32.115911 BFGS: 186 15:54:09 -365.854635 36.979627 BFGS: 187 15:54:09 -370.937933 39.031086 BFGS: 188 15:54:10 -376.417461 41.908366 BFGS: 189 15:54:10 -381.877302 44.378391 BFGS: 190 15:54:10 -387.343568 46.717960 BFGS: 191 15:54:10 -392.733312 48.444723 BFGS: 192 15:54:10 -398.014283 49.663925 BFGS: 193 15:54:10 -403.076775 50.044604 BFGS: 194 15:54:10 -407.830730 49.625313 BFGS: 195 15:54:10 -412.116719 48.279343 BFGS: 196 15:54:11 -415.775149 46.154312 BFGS: 197 15:54:11 -418.627492 43.373716 BFGS: 198 15:54:11 -420.656138 39.645655 BFGS: 199 15:54:11 -422.062654 33.963033 BFGS: 200 15:54:11 -423.598919 27.300328 BFGS: 201 15:54:11 -426.215493 23.455149 BFGS: 202 15:54:11 -427.507818 23.364878 BFGS: 203 15:54:12 -428.604074 39.827915 BFGS: 204 15:54:12 -429.808954 28.505607 BFGS: 205 15:54:12 -430.545673 21.136079 BFGS: 206 15:54:12 -430.739965 21.168996 BFGS: 207 15:54:12 -431.076112 22.815718 BFGS: 208 15:54:12 -431.593475 26.794435 BFGS: 209 15:54:12 -432.446929 31.125955 BFGS: 210 15:54:12 -433.527303 33.795795 BFGS: 211 15:54:13 -434.748062 35.008946 BFGS: 212 15:54:13 -436.015576 35.434943 BFGS: 213 15:54:13 -437.586346 35.331417 BFGS: 214 15:54:13 -439.644481 34.591813 BFGS: 215 15:54:13 -442.274298 34.195874 BFGS: 216 15:54:13 -445.558976 33.906904 BFGS: 217 15:54:13 -449.492193 35.544048 BFGS: 218 15:54:14 -454.046057 36.977795 BFGS: 219 15:54:14 -459.120794 37.810841 BFGS: 220 15:54:14 -464.562903 38.286107 BFGS: 221 15:54:14 -470.124677 37.831788 BFGS: 222 15:54:14 -475.503104 36.717904 BFGS: 223 15:54:14 -480.472687 34.355538 BFGS: 224 15:54:14 -484.658601 31.377275 BFGS: 225 15:54:15 -487.620040 29.988120 BFGS: 226 15:54:15 -490.347076 27.412586 BFGS: 227 15:54:15 -492.805285 26.150563 BFGS: 228 15:54:15 -495.466308 25.437609 BFGS: 229 15:54:15 -497.873398 26.299931 BFGS: 230 15:54:15 -500.296579 26.954615 BFGS: 231 15:54:16 -502.491761 27.204605 BFGS: 232 15:54:16 -504.591866 27.398590 BFGS: 233 15:54:16 -506.439000 27.421780 BFGS: 234 15:54:16 -508.078051 27.519680 BFGS: 235 15:54:16 -509.400086 27.615086 BFGS: 236 15:54:16 -510.405949 27.872503 BFGS: 237 15:54:16 -511.065305 28.288249 BFGS: 238 15:54:17 -511.387938 28.983693 BFGS: 239 15:54:17 -511.459823 29.268191 BFGS: 240 15:54:17 -511.541038 29.629717 BFGS: 241 15:54:17 -511.613075 29.641532 BFGS: 242 15:54:17 -511.650943 29.478014 BFGS: 243 15:54:17 -511.667319 29.217696 BFGS: 244 15:54:18 -511.674832 29.014058 BFGS: 245 15:54:18 -511.677543 28.892220 BFGS: 246 15:54:18 -511.679468 28.751665 BFGS: 247 15:54:18 -511.680375 28.694214 BFGS: 248 15:54:18 -511.685708 28.496523 BFGS: 249 15:54:18 -511.697427 28.220280 BFGS: 250 15:54:18 -511.730177 27.745543 BFGS: 251 15:54:19 -511.813604 26.986464 BFGS: 252 15:54:19 -512.028790 25.810036 BFGS: 253 15:54:19 -512.584820 24.016362 BFGS: 254 15:54:19 -513.675572 22.129924 BFGS: 255 15:54:19 -515.936721 19.990195 BFGS: 256 15:54:19 -521.174661 17.430932 BFGS: 257 15:54:20 -526.739641 16.771586 BFGS: 258 15:54:20 -531.206369 16.242610 BFGS: 259 15:54:20 -533.796520 16.587486 BFGS: 260 15:54:20 -535.809426 16.929268 BFGS: 261 15:54:20 -537.545800 17.108805 BFGS: 262 15:54:20 -539.131453 17.009311 BFGS: 263 15:54:21 -540.583868 16.444470 BFGS: 264 15:54:21 -541.914270 15.198791 BFGS: 265 15:54:21 -543.068218 13.076421 BFGS: 266 15:54:21 -543.998312 9.961571 BFGS: 267 15:54:21 -544.635971 6.101004 BFGS: 268 15:54:21 -544.975818 2.499879 BFGS: 269 15:54:22 -545.071478 2.194066 BFGS: 270 15:54:22 -545.078879 1.745688 BFGS: 271 15:54:22 -545.080923 1.694229 BFGS: 272 15:54:22 -545.081243 1.703739 BFGS: 273 15:54:22 -545.084408 1.898807 BFGS: 274 15:54:22 -545.089041 2.163981 BFGS: 275 15:54:22 -545.105176 2.998577 BFGS: 276 15:54:23 -545.145902 4.550955 BFGS: 277 15:54:23 -545.273435 8.125536 BFGS: 278 15:54:23 -545.593087 14.607859 BFGS: 279 15:54:23 -545.948266 19.844989 BFGS: 280 15:54:23 -546.340273 24.083193 BFGS: 281 15:54:23 -546.767148 27.436879 BFGS: 282 15:54:24 -547.226674 29.893233 BFGS: 283 15:54:24 -547.700631 31.513177 BFGS: 284 15:54:24 -548.233304 32.305466 BFGS: 285 15:54:24 -548.919241 32.242687 BFGS: 286 15:54:24 -549.875124 31.265174 BFGS: 287 15:54:24 -550.777689 30.048842 BFGS: 288 15:54:25 -551.694651 28.770060 BFGS: 289 15:54:25 -552.648881 27.449531 BFGS: 290 15:54:25 -553.655983 26.118871 BFGS: 291 15:54:25 -554.717858 24.775342 BFGS: 292 15:54:25 -555.830558 23.426199 BFGS: 293 15:54:25 -556.993625 22.064091 BFGS: 294 15:54:26 -558.199849 20.703986 BFGS: 295 15:54:26 -559.456152 19.326445 BFGS: 296 15:54:26 -560.746023 18.440249 BFGS: 297 15:54:26 -562.065135 17.842948 BFGS: 298 15:54:26 -563.421288 17.175904 BFGS: 299 15:54:26 -564.790392 16.457661 BFGS: 300 15:54:27 -566.175068 15.663444 BFGS: 301 15:54:27 -567.572617 14.795811 BFGS: 302 15:54:27 -568.978109 13.869156 BFGS: 303 15:54:27 -570.392582 12.863279 BFGS: 304 15:54:27 -571.794254 11.727528 BFGS: 305 15:54:27 -573.215814 10.477163 BFGS: 306 15:54:28 -574.631502 9.102642 BFGS: 307 15:54:28 -576.030358 7.573657 BFGS: 308 15:54:28 -577.409482 5.847985 BFGS: 309 15:54:28 -578.760349 4.279782 BFGS: 310 15:54:28 -580.061660 6.105033 BFGS: 311 15:54:28 -581.314712 8.357759 BFGS: 312 15:54:29 -582.458415 10.957269 BFGS: 313 15:54:29 -583.488238 14.212885 BFGS: 314 15:54:29 -584.209187 17.820564 BFGS: 315 15:54:29 -584.586652 21.018588 BFGS: 316 15:54:29 -584.799295 22.746475 BFGS: 317 15:54:29 -585.134595 24.443852 BFGS: 318 15:54:30 -585.525274 25.705102 BFGS: 319 15:54:30 -585.920913 25.816261 BFGS: 320 15:54:30 -586.308790 25.039986 BFGS: 321 15:54:30 -586.678532 23.550954 BFGS: 322 15:54:30 -586.994912 21.799156 BFGS: 323 15:54:30 -587.505819 20.466543 BFGS: 324 15:54:30 -588.082522 18.796749 BFGS: 325 15:54:31 -589.278349 16.929392 BFGS: 326 15:54:31 -591.316159 15.520133 BFGS: 327 15:54:31 -594.515582 13.882480 BFGS: 328 15:54:31 -596.641347 11.580936 BFGS: 329 15:54:31 -598.626070 9.604555 BFGS: 330 15:54:31 -600.125589 4.424492 BFGS: 331 15:54:32 -600.637828 4.850852 BFGS: 332 15:54:32 -600.911270 3.341041 BFGS: 333 15:54:32 -601.042224 1.731701 BFGS: 334 15:54:32 -601.049210 1.630408 BFGS: 335 15:54:32 -601.051204 1.426738 BFGS: 336 15:54:32 -601.052048 1.291465 BFGS: 337 15:54:33 -601.052509 1.203868 BFGS: 338 15:54:33 -601.052534 1.208102 BFGS: 339 15:54:33 -601.053072 1.273868 BFGS: 340 15:54:33 -601.053791 1.318345 BFGS: 341 15:54:33 -601.056072 1.382764 BFGS: 342 15:54:33 -601.060812 1.403125 BFGS: 343 15:54:33 -601.070143 1.265675 BFGS: 344 15:54:34 -601.081730 0.943675 BFGS: 345 15:54:34 -601.089065 0.397675 BFGS: 346 15:54:34 -601.090819 0.111410 BFGS: 347 15:54:34 -601.090949 0.009792 BFGS: 348 15:54:34 -601.090951 0.000944 BFGS: 349 15:54:34 -601.090951 0.000040 BFGS: 350 15:54:35 -601.090951 0.000009 BFGS: 351 15:54:35 -601.090951 0.000002 BFGS: 352 15:54:35 -601.090951 0.000000 BFGS: 353 15:54:35 -601.090951 0.000000 BFGS: 354 15:54:35 -601.090951 0.000000 BFGS: 355 15:54:35 -601.090951 0.000000 Minimization converged after 355 steps. Maximum force component: 4.457705849196174e-09 eV/Angstrom Maximum stress component: 5.274016612642616e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.00000000e+00 5.00000000e-01 9.37500000e-01] [3.91109367e-12 5.00000000e-01 4.37500000e-01] [3.18751656e-13 5.00000000e-01 1.87500000e-01] [1.00000000e+00 5.00000000e-01 6.87500000e-01] [5.00000000e-01 1.00000000e+00 3.12500000e-01] [5.00000000e-01 3.19037578e-13 8.12500000e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-02] [5.00000000e-01 3.91109367e-12 5.62500000e-01] [5.00000000e-01 1.00000000e+00 1.87500000e-01] [5.00000000e-01 2.63478128e-12 6.87500000e-01] [5.00000000e-01 1.00000000e+00 4.37500000e-01] [5.00000000e-01 1.55620771e-13 9.37500000e-01] [1.55157132e-13 5.00000000e-01 6.25000000e-02] [1.00000000e+00 5.00000000e-01 5.62500000e-01] [1.00000000e+00 5.00000000e-01 8.12500000e-01] [2.63389310e-12 5.00000000e-01 3.12500000e-01]] cellpar = Cell([[1.3206874068250973, 2.8046571199598125e-35, -4.7026498949403014e-36], [1.9990870020661823e-35, 1.320687406825085, -6.292744369730904e-17], [1.0908718455077286e-34, -1.2397954451769446e-16, 7.470936169553056]]) forces = [[ 2.31799770e-09 1.02524819e-09 -1.63541381e-09] [-2.31799770e-09 -1.02524819e-09 -1.63541381e-09] [-1.02524819e-09 2.31799770e-09 -1.63541381e-09] [ 1.02524819e-09 -2.31799770e-09 -1.63541381e-09] [-2.31799770e-09 1.02524819e-09 1.63541381e-09] [ 2.31799770e-09 -1.02524819e-09 1.63541381e-09] [ 1.02524819e-09 2.31799770e-09 1.63541381e-09] [-1.02524819e-09 -2.31799770e-09 1.63541381e-09] [ 1.61550868e-09 -1.82011929e-09 -4.45770585e-09] [-1.61550868e-09 1.82011929e-09 -4.45770585e-09] [ 1.82011929e-09 1.61550868e-09 -4.45770585e-09] [-1.82011929e-09 -1.61550868e-09 -4.45770585e-09] [-1.61550868e-09 -1.82011929e-09 4.45770585e-09] [ 1.61550868e-09 1.82011929e-09 4.45770585e-09] [-1.82011929e-09 1.61550868e-09 4.45770585e-09] [ 1.82011929e-09 -1.61550868e-09 4.45770585e-09]] stress = [ 1.13625444e-10 1.13625444e-10 5.27401661e-10 -1.00406825e-24 -7.99512708e-32 1.50637065e-46] energy per atom = -37.568184443512656 =============================================== 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tP16_92_b_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.