element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 16:34:08 -122.712891 9.640378 BFGS: 1 16:34:08 -119.065300 21.823879 BFGS: 2 16:34:08 -125.922534 4.432226 BFGS: 3 16:34:08 -126.312845 4.643850 BFGS: 4 16:34:08 -120.919983 32.377689 BFGS: 5 16:34:08 -126.065548 4.896141 BFGS: 6 16:34:08 -119.152718 18.578816 BFGS: 7 16:34:08 -126.432946 3.332344 BFGS: 8 16:34:08 -126.516330 3.911894 BFGS: 9 16:34:08 -126.719787 0.954034 BFGS: 10 16:34:08 -126.778277 0.932882 BFGS: 11 16:34:08 -126.915444 1.115464 BFGS: 12 16:34:08 -127.047708 1.777896 BFGS: 13 16:34:08 -127.180636 2.280789 BFGS: 14 16:34:09 -127.315439 2.682403 BFGS: 15 16:34:09 -127.452096 3.021255 BFGS: 16 16:34:09 -127.589974 3.332260 BFGS: 17 16:34:09 -127.729294 3.609399 BFGS: 18 16:34:09 -127.870917 3.856170 BFGS: 19 16:34:09 -128.015940 4.060856 BFGS: 20 16:34:09 -128.166091 4.232139 BFGS: 21 16:34:09 -128.323369 4.308578 BFGS: 22 16:34:09 -128.490799 4.323027 BFGS: 23 16:34:09 -128.673112 4.208070 BFGS: 24 16:34:09 -128.877177 3.909237 BFGS: 25 16:34:09 -129.112377 3.370369 BFGS: 26 16:34:09 -129.388090 2.554849 BFGS: 27 16:34:10 -129.716728 1.541408 BFGS: 28 16:34:10 -130.138847 1.345332 BFGS: 29 16:34:10 -130.755627 1.507241 BFGS: 30 16:34:10 -131.654841 1.708053 BFGS: 31 16:34:11 -132.922671 2.125010 BFGS: 32 16:34:11 -134.686417 2.711003 BFGS: 33 16:34:11 -136.985200 3.235641 BFGS: 34 16:34:11 -139.852319 4.006014 BFGS: 35 16:34:12 -143.371519 4.861303 BFGS: 36 16:34:12 -147.649575 5.833480 BFGS: 37 16:34:12 -152.823479 6.968320 BFGS: 38 16:34:12 -159.044618 8.334713 BFGS: 39 16:34:12 -166.409504 10.027630 BFGS: 40 16:34:12 -174.893604 12.268762 BFGS: 41 16:34:12 -184.277296 15.676804 BFGS: 42 16:34:13 -191.036818 17.070809 BFGS: 43 16:34:13 -199.575281 20.832184 BFGS: 44 16:34:13 -208.063389 24.176633 BFGS: 45 16:34:13 -214.803673 16.802455 BFGS: 46 16:34:13 -216.747126 11.967975 BFGS: 47 16:34:13 -218.463415 10.026612 BFGS: 48 16:34:14 -220.070278 9.695263 BFGS: 49 16:34:14 -221.294889 10.359299 BFGS: 50 16:34:14 -222.216105 11.638092 BFGS: 51 16:34:14 -222.930133 11.101925 BFGS: 52 16:34:14 -223.550332 13.341911 BFGS: 53 16:34:14 -224.083344 12.731218 BFGS: 54 16:34:15 -224.580679 14.162307 BFGS: 55 16:34:15 -225.051746 14.911610 BFGS: 56 16:34:15 -225.516426 16.255570 BFGS: 57 16:34:15 -225.981630 17.498464 BFGS: 58 16:34:15 -226.456035 18.995999 BFGS: 59 16:34:16 -226.945127 20.448077 BFGS: 60 16:34:16 -227.455468 22.026390 BFGS: 61 16:34:16 -227.987947 23.544727 BFGS: 62 16:34:16 -228.544508 25.103210 BFGS: 63 16:34:16 -229.123561 26.550258 BFGS: 64 16:34:16 -229.721655 28.000697 BFGS: 65 16:34:17 -230.328453 29.329133 BFGS: 66 16:34:17 -230.937862 30.609137 BFGS: 67 16:34:17 -231.563317 31.414619 BFGS: 68 16:34:17 -232.457689 32.908754 BFGS: 69 16:34:17 -233.875655 33.777428 BFGS: 70 16:34:17 -236.796119 32.445546 BFGS: 71 16:34:18 -240.536424 28.844064 BFGS: 72 16:34:18 -243.507844 22.715217 BFGS: 73 16:34:18 -248.260122 25.814116 BFGS: 74 16:34:18 -253.739858 25.519119 BFGS: 75 16:34:18 -259.830967 22.580861 BFGS: 76 16:34:18 -266.056411 18.410098 BFGS: 77 16:34:19 -271.549758 14.338712 BFGS: 78 16:34:19 -275.296750 11.144135 BFGS: 79 16:34:19 -277.108087 8.632442 BFGS: 80 16:34:19 -277.195885 14.677310 BFGS: 81 16:34:19 -278.134034 6.899724 BFGS: 82 16:34:19 -278.845478 5.306841 BFGS: 83 16:34:20 -279.451309 6.165757 BFGS: 84 16:34:20 -280.049132 7.372815 BFGS: 85 16:34:20 -280.691106 8.566902 BFGS: 86 16:34:20 -281.411543 9.656509 BFGS: 87 16:34:20 -282.230922 11.153564 BFGS: 88 16:34:20 -283.157680 14.185172 BFGS: 89 16:34:20 -284.179538 17.342446 BFGS: 90 16:34:21 -285.282161 20.559344 BFGS: 91 16:34:21 -286.439115 23.778802 BFGS: 92 16:34:21 -287.615661 26.948570 BFGS: 93 16:34:21 -288.782547 29.962501 BFGS: 94 16:34:21 -289.885291 32.600272 BFGS: 95 16:34:21 -290.842312 34.679154 BFGS: 96 16:34:21 -291.613596 35.928394 BFGS: 97 16:34:22 -292.640111 35.950543 BFGS: 98 16:34:22 -294.172450 34.953956 BFGS: 99 16:34:22 -295.916553 33.377585 BFGS: 100 16:34:22 -297.547959 31.724524 BFGS: 101 16:34:22 -299.100105 30.153686 BFGS: 102 16:34:22 -300.641746 28.646384 BFGS: 103 16:34:23 -302.193050 27.141872 BFGS: 104 16:34:23 -303.973643 25.444964 BFGS: 105 16:34:23 -306.186965 23.543262 BFGS: 106 16:34:23 -308.869337 21.647734 BFGS: 107 16:34:23 -312.220458 20.203028 BFGS: 108 16:34:23 -316.596231 21.830753 BFGS: 109 16:34:23 -322.631043 24.268502 BFGS: 110 16:34:24 -331.583792 28.080220 BFGS: 111 16:34:24 -346.133357 33.595712 BFGS: 112 16:34:24 -363.272300 27.876088 BFGS: 113 16:34:24 -339.148232 195.252148 BFGS: 114 16:34:24 -370.747879 22.078358 BFGS: 115 16:34:24 -374.639111 22.388745 BFGS: 116 16:34:24 -379.662651 23.049797 BFGS: 117 16:34:25 -383.739714 24.075706 BFGS: 118 16:34:25 -386.667028 25.800858 BFGS: 119 16:34:25 -387.825537 26.329819 BFGS: 120 16:34:25 -388.546582 25.321203 BFGS: 121 16:34:25 -389.214558 24.263978 BFGS: 122 16:34:25 -389.942048 23.113170 BFGS: 123 16:34:26 -390.702565 22.085179 BFGS: 124 16:34:26 -391.520839 21.064628 BFGS: 125 16:34:26 -392.340531 20.047716 BFGS: 126 16:34:26 -393.179508 19.003780 BFGS: 127 16:34:27 -394.070488 19.558147 BFGS: 128 16:34:27 -395.050300 20.974563 BFGS: 129 16:34:27 -396.213196 22.058332 BFGS: 130 16:34:27 -397.655793 25.569937 BFGS: 131 16:34:27 -398.954481 29.554512 BFGS: 132 16:34:28 -400.690532 30.079147 BFGS: 133 16:34:28 -401.779368 25.466774 BFGS: 134 16:34:28 -407.165141 32.262103 BFGS: 135 16:34:28 -414.443054 30.720406 BFGS: 136 16:34:29 -423.044729 31.012623 BFGS: 137 16:34:29 -430.589187 29.300909 BFGS: 138 16:34:29 -430.775183 66.724233 BFGS: 139 16:34:29 -433.399066 31.148853 BFGS: 140 16:34:29 -434.336702 31.530573 BFGS: 141 16:34:30 -435.552194 30.653772 BFGS: 142 16:34:30 -436.189170 31.161067 BFGS: 143 16:34:30 -436.706516 32.075887 BFGS: 144 16:34:30 -437.111064 33.122626 BFGS: 145 16:34:31 -437.550913 34.403693 BFGS: 146 16:34:31 -438.098229 35.765255 BFGS: 147 16:34:31 -438.857181 37.274073 BFGS: 148 16:34:31 -439.979315 38.905835 BFGS: 149 16:34:32 -441.850799 40.656148 BFGS: 150 16:34:32 -444.516177 41.335462 BFGS: 151 16:34:32 -447.466743 39.687798 BFGS: 152 16:34:32 -449.618542 36.883687 BFGS: 153 16:34:32 -451.207573 33.995009 BFGS: 154 16:34:33 -452.595217 31.000066 BFGS: 155 16:34:33 -453.882392 27.877348 BFGS: 156 16:34:33 -455.132476 24.552460 BFGS: 157 16:34:33 -456.411066 25.521988 BFGS: 158 16:34:33 -457.826597 26.421990 BFGS: 159 16:34:34 -459.634567 26.816345 BFGS: 160 16:34:34 -461.043915 27.379843 BFGS: 161 16:34:34 -462.300594 26.324621 BFGS: 162 16:34:34 -463.541782 26.521560 BFGS: 163 16:34:34 -464.780640 25.481539 BFGS: 164 16:34:35 -466.066652 24.894259 BFGS: 165 16:34:35 -467.359992 23.346653 BFGS: 166 16:34:35 -468.632048 21.539857 BFGS: 167 16:34:35 -469.793954 18.777192 BFGS: 168 16:34:35 -470.763830 15.480607 BFGS: 169 16:34:36 -471.500471 11.956466 BFGS: 170 16:34:36 -472.045839 9.136427 BFGS: 171 16:34:36 -472.475870 8.752292 BFGS: 172 16:34:36 -472.840990 8.870903 BFGS: 173 16:34:36 -473.165011 8.676393 BFGS: 174 16:34:37 -473.459653 8.374340 BFGS: 175 16:34:37 -473.732287 7.989844 BFGS: 176 16:34:37 -473.988678 7.629608 BFGS: 177 16:34:37 -474.233234 7.260449 BFGS: 178 16:34:38 -474.469492 7.233182 BFGS: 179 16:34:38 -474.699944 7.397882 BFGS: 180 16:34:38 -474.926597 7.508322 BFGS: 181 16:34:38 -475.150729 7.682203 BFGS: 182 16:34:38 -475.373461 7.808583 BFGS: 183 16:34:39 -475.595391 7.988986 BFGS: 184 16:34:39 -475.817132 8.132530 BFGS: 185 16:34:39 -476.038901 8.314202 BFGS: 186 16:34:39 -476.260935 8.477544 BFGS: 187 16:34:39 -476.483081 8.649676 BFGS: 188 16:34:40 -476.705799 8.816669 BFGS: 189 16:34:40 -476.929197 8.994380 BFGS: 190 16:34:40 -477.153647 9.161845 BFGS: 191 16:34:40 -477.379262 9.341296 BFGS: 192 16:34:41 -477.606387 9.506503 BFGS: 193 16:34:41 -477.835369 9.685404 BFGS: 194 16:34:41 -478.067094 9.830127 BFGS: 195 16:34:41 -478.300720 10.006340 BFGS: 196 16:34:41 -478.536503 10.151146 BFGS: 197 16:34:42 -478.774610 10.328407 BFGS: 198 16:34:42 -479.015522 10.464221 BFGS: 199 16:34:42 -479.259150 10.645043 BFGS: 200 16:34:42 -479.506191 10.761447 BFGS: 201 16:34:43 -479.756247 10.958334 BFGS: 202 16:34:43 -480.010528 11.021514 BFGS: 203 16:34:43 -480.267433 11.359669 BFGS: 204 16:34:43 -480.519832 12.100901 BFGS: 205 16:34:43 -480.788831 12.096944 BFGS: 206 16:34:44 -481.058500 12.253306 BFGS: 207 16:34:44 -481.334663 12.338781 BFGS: 208 16:34:44 -481.616059 12.445758 BFGS: 209 16:34:44 -481.902616 12.527492 BFGS: 210 16:34:45 -482.194529 12.635728 BFGS: 211 16:34:45 -482.491776 12.720937 BFGS: 212 16:34:45 -482.794578 12.812408 BFGS: 213 16:34:45 -483.103192 12.896079 BFGS: 214 16:34:45 -483.417842 12.978667 BFGS: 215 16:34:46 -483.738751 13.056830 BFGS: 216 16:34:46 -484.066134 13.132113 BFGS: 217 16:34:46 -484.400201 13.203728 BFGS: 218 16:34:46 -484.741157 13.272056 BFGS: 219 16:34:46 -485.089206 13.336937 BFGS: 220 16:34:46 -485.444550 13.398501 BFGS: 221 16:34:47 -485.807388 13.456759 BFGS: 222 16:34:47 -486.177915 13.511797 BFGS: 223 16:34:47 -486.556328 13.563678 BFGS: 224 16:34:47 -486.943209 13.612490 BFGS: 225 16:34:47 -487.339079 13.656981 BFGS: 226 16:34:48 -487.743820 13.689531 BFGS: 227 16:34:48 -488.157122 13.731006 BFGS: 228 16:34:48 -488.579525 13.773426 BFGS: 229 16:34:48 -489.010897 13.803576 BFGS: 230 16:34:48 -489.451388 13.836481 BFGS: 231 16:34:48 -489.901205 13.864841 BFGS: 232 16:34:49 -490.360486 13.892583 BFGS: 233 16:34:49 -490.829400 13.917750 BFGS: 234 16:34:49 -491.308073 13.941606 BFGS: 235 16:34:49 -491.796638 13.963589 BFGS: 236 16:34:49 -492.295199 13.984268 BFGS: 237 16:34:50 -492.803850 14.003506 BFGS: 238 16:34:50 -493.322657 14.083555 BFGS: 239 16:34:50 -493.851668 14.167870 BFGS: 240 16:34:50 -494.390898 14.253085 BFGS: 241 16:34:50 -494.940334 14.339295 BFGS: 242 16:34:50 -495.499925 14.426553 BFGS: 243 16:34:50 -496.069580 14.514916 BFGS: 244 16:34:50 -496.649161 14.604404 BFGS: 245 16:34:50 -497.238754 14.695025 BFGS: 246 16:34:50 -497.838402 14.785167 BFGS: 247 16:34:51 -498.447201 14.878832 BFGS: 248 16:34:51 -499.064846 14.972996 BFGS: 249 16:34:51 -499.690826 15.068125 BFGS: 250 16:34:51 -500.324669 15.164052 BFGS: 251 16:34:51 -500.965732 15.260310 BFGS: 252 16:34:51 -501.613368 15.356988 BFGS: 253 16:34:51 -502.266788 15.453482 BFGS: 254 16:34:51 -502.925177 15.549768 BFGS: 255 16:34:51 -503.587822 15.635390 BFGS: 256 16:34:51 -504.253610 15.723890 BFGS: 257 16:34:51 -504.921438 15.819574 BFGS: 258 16:34:51 -505.590351 15.909846 BFGS: 259 16:34:51 -506.259212 16.010857 BFGS: 260 16:34:51 -506.926896 16.082097 BFGS: 261 16:34:51 -507.593322 16.152557 BFGS: 262 16:34:51 -508.257194 16.213118 BFGS: 263 16:34:51 -508.918427 16.280985 BFGS: 264 16:34:52 -509.576304 16.335382 BFGS: 265 16:34:52 -510.230507 16.384371 BFGS: 266 16:34:52 -510.880478 16.423564 BFGS: 267 16:34:52 -511.525943 16.454228 BFGS: 268 16:34:52 -512.166492 16.475248 BFGS: 269 16:34:52 -512.801926 16.486669 BFGS: 270 16:34:52 -513.431966 16.488151 BFGS: 271 16:34:52 -514.056491 16.479607 BFGS: 272 16:34:52 -514.675324 16.460963 BFGS: 273 16:34:52 -515.288405 16.432211 BFGS: 274 16:34:52 -515.895627 16.393428 BFGS: 275 16:34:52 -516.496963 16.344718 BFGS: 276 16:34:52 -517.092340 16.286272 BFGS: 277 16:34:52 -517.681738 16.218294 BFGS: 278 16:34:52 -518.265086 16.141072 BFGS: 279 16:34:52 -518.842347 16.054896 BFGS: 280 16:34:52 -519.413425 15.960131 BFGS: 281 16:34:52 -519.978248 15.857141 BFGS: 282 16:34:52 -520.536681 15.746354 BFGS: 283 16:34:52 -521.088607 15.628196 BFGS: 284 16:34:53 -521.633843 15.503147 BFGS: 285 16:34:53 -522.172223 15.371685 BFGS: 286 16:34:53 -522.703519 15.234334 BFGS: 287 16:34:53 -523.227521 15.091617 BFGS: 288 16:34:53 -523.743960 14.944095 BFGS: 289 16:34:53 -524.252597 14.792327 BFGS: 290 16:34:53 -524.753128 14.636909 BFGS: 291 16:34:53 -525.245302 14.478431 BFGS: 292 16:34:53 -525.728798 14.317522 BFGS: 293 16:34:53 -526.203366 14.154801 BFGS: 294 16:34:53 -526.668684 13.990933 BFGS: 295 16:34:53 -527.124526 13.826562 BFGS: 296 16:34:53 -527.570580 13.662402 BFGS: 297 16:34:53 -528.006668 13.499119 BFGS: 298 16:34:53 -528.432655 13.337505 BFGS: 299 16:34:53 -528.848369 13.175609 BFGS: 300 16:34:53 -529.253499 13.023561 BFGS: 301 16:34:53 -529.648016 12.870635 BFGS: 302 16:34:53 -530.031748 12.714343 BFGS: 303 16:34:54 -530.404932 12.585151 BFGS: 304 16:34:54 -530.767014 12.447277 BFGS: 305 16:34:54 -531.118787 12.322562 BFGS: 306 16:34:54 -531.459467 12.205497 BFGS: 307 16:34:54 -531.790349 12.096387 BFGS: 308 16:34:54 -532.110465 12.003854 BFGS: 309 16:34:54 -532.421577 11.916791 BFGS: 310 16:34:54 -532.722928 11.846066 BFGS: 311 16:34:54 -533.016263 11.793544 BFGS: 312 16:34:54 -533.301275 11.760105 BFGS: 313 16:34:54 -533.579697 11.738559 BFGS: 314 16:34:54 -533.852172 11.755856 BFGS: 315 16:34:54 -534.120475 11.773837 BFGS: 316 16:34:54 -534.385062 11.817533 BFGS: 317 16:34:54 -534.647745 11.879855 BFGS: 318 16:34:54 -534.908536 11.965904 BFGS: 319 16:34:54 -535.169166 12.055040 BFGS: 320 16:34:54 -535.430524 12.165966 BFGS: 321 16:34:54 -535.693563 12.274546 BFGS: 322 16:34:55 -535.958782 12.386978 BFGS: 323 16:34:55 -536.226503 12.556891 BFGS: 324 16:34:55 -536.496579 12.909831 BFGS: 325 16:34:55 -536.768583 13.254641 BFGS: 326 16:34:56 -537.041721 13.586903 BFGS: 327 16:34:56 -537.315007 13.897029 BFGS: 328 16:34:56 -537.587312 14.180182 BFGS: 329 16:34:56 -537.857541 14.429826 BFGS: 330 16:34:56 -538.124747 14.642952 BFGS: 331 16:34:56 -538.388296 14.816781 BFGS: 332 16:34:56 -538.648111 14.951519 BFGS: 333 16:34:57 -538.904606 15.058924 BFGS: 334 16:34:57 -539.157967 15.118833 BFGS: 335 16:34:57 -539.409544 15.155256 BFGS: 336 16:34:57 -539.660798 15.164672 BFGS: 337 16:34:58 -539.913218 15.159794 BFGS: 338 16:34:58 -540.168630 15.146478 BFGS: 339 16:34:58 -540.428214 15.138397 BFGS: 340 16:34:58 -540.692670 15.121660 BFGS: 341 16:34:58 -540.963376 15.120370 BFGS: 342 16:34:59 -541.241236 15.129368 BFGS: 343 16:34:59 -541.526738 15.161907 BFGS: 344 16:34:59 -541.820420 15.215166 BFGS: 345 16:34:59 -542.122617 15.297563 BFGS: 346 16:34:59 -542.433181 15.408313 BFGS: 347 16:35:00 -542.752679 15.549520 BFGS: 348 16:35:00 -543.081265 15.722884 BFGS: 349 16:35:00 -543.419084 15.928192 BFGS: 350 16:35:00 -543.766244 16.165609 BFGS: 351 16:35:00 -544.122842 16.433869 BFGS: 352 16:35:00 -544.488932 16.732085 BFGS: 353 16:35:00 -544.864546 17.058249 BFGS: 354 16:35:00 -545.249666 17.410788 BFGS: 355 16:35:00 -545.644241 17.787259 BFGS: 356 16:35:00 -546.048162 18.269688 BFGS: 357 16:35:00 -546.461275 19.276331 BFGS: 358 16:35:01 -546.883363 20.270761 BFGS: 359 16:35:01 -547.314279 21.251610 BFGS: 360 16:35:01 -547.752469 22.205467 BFGS: 361 16:35:01 -548.198793 23.159579 BFGS: 362 16:35:01 -548.652592 24.077591 BFGS: 363 16:35:01 -549.113539 25.169786 BFGS: 364 16:35:01 -549.580849 26.262184 BFGS: 365 16:35:01 -550.054154 27.313237 BFGS: 366 16:35:01 -550.532509 28.343489 BFGS: 367 16:35:01 -551.015534 29.327272 BFGS: 368 16:35:01 -551.502234 30.289208 BFGS: 369 16:35:01 -551.991151 31.213239 BFGS: 370 16:35:02 -552.482031 32.117493 BFGS: 371 16:35:02 -552.974626 33.007117 BFGS: 372 16:35:02 -553.476659 33.849714 BFGS: 373 16:35:02 -553.986386 34.695128 BFGS: 374 16:35:02 -554.504037 35.450604 BFGS: 375 16:35:02 -555.031207 36.244812 BFGS: 376 16:35:02 -555.572980 36.881155 BFGS: 377 16:35:02 -556.129767 37.670077 BFGS: 378 16:35:02 -556.710413 38.048273 BFGS: 379 16:35:02 -557.306877 39.664535 BFGS: 380 16:35:02 -557.911322 40.902859 BFGS: 381 16:35:02 -558.586599 40.721936 BFGS: 382 16:35:02 -559.263894 41.093613 BFGS: 383 16:35:02 -560.070347 40.628831 BFGS: 384 16:35:02 -560.668977 48.633956 BFGS: 385 16:35:02 -561.755414 47.425277 BFGS: 386 16:35:03 -562.824577 46.515831 BFGS: 387 16:35:03 -563.890528 46.092784 BFGS: 388 16:35:03 -564.984095 45.930284 BFGS: 389 16:35:03 -566.122746 45.871260 BFGS: 390 16:35:03 -567.317903 45.824940 BFGS: 391 16:35:03 -568.579880 45.771141 BFGS: 392 16:35:03 -569.914660 45.662222 BFGS: 393 16:35:03 -571.329246 45.496467 BFGS: 394 16:35:03 -572.830560 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BFGS: 689 16:36:13 -813.628187 4.233532 BFGS: 690 16:36:13 -813.946969 4.161083 BFGS: 691 16:36:14 -814.273792 4.087904 BFGS: 692 16:36:14 -814.609265 4.019022 BFGS: 693 16:36:14 -814.952872 3.953847 BFGS: 694 16:36:15 -815.304988 3.890949 BFGS: 695 16:36:15 -815.666880 3.839621 BFGS: 696 16:36:16 -816.038512 3.778904 BFGS: 697 16:36:16 -816.420480 3.715653 BFGS: 698 16:36:16 -816.813621 3.770474 BFGS: 699 16:36:17 -817.218082 3.825277 BFGS: 700 16:36:17 -817.632833 3.881077 BFGS: 701 16:36:17 -818.058743 3.950151 BFGS: 702 16:36:18 -818.497752 4.008351 BFGS: 703 16:36:18 -818.948162 4.068988 BFGS: 704 16:36:18 -819.411267 4.138050 BFGS: 705 16:36:19 -819.887703 4.209311 BFGS: 706 16:36:19 -820.378042 4.279116 BFGS: 707 16:36:19 -820.882432 4.360963 BFGS: 708 16:36:20 -821.402760 4.439529 BFGS: 709 16:36:20 -821.937692 4.513237 BFGS: 710 16:36:20 -822.487707 4.595461 BFGS: 711 16:36:21 -823.055071 4.674715 BFGS: 712 16:36:21 -823.638100 4.762488 BFGS: 713 16:36:21 -824.238253 4.847063 BFGS: 714 16:36:22 -824.856586 4.947444 BFGS: 715 16:36:22 -825.494414 5.039559 BFGS: 716 16:36:22 -826.150910 5.140612 BFGS: 717 16:36:23 -826.826576 5.238643 BFGS: 718 16:36:23 -827.521475 5.339346 BFGS: 719 16:36:23 -828.236300 5.443026 BFGS: 720 16:36:24 -828.971833 5.552511 BFGS: 721 16:36:24 -829.729915 5.676436 BFGS: 722 16:36:24 -830.509965 5.795486 BFGS: 723 16:36:25 -831.312964 5.910952 BFGS: 724 16:36:25 -832.138342 6.029613 BFGS: 725 16:36:26 -832.986476 6.151095 BFGS: 726 16:36:26 -833.858429 6.281313 BFGS: 727 16:36:26 -834.755280 6.421482 BFGS: 728 16:36:27 -835.675959 6.548938 BFGS: 729 16:36:27 -836.621012 6.687362 BFGS: 730 16:36:27 -837.590576 6.819044 BFGS: 731 16:36:28 -838.582383 6.950228 BFGS: 732 16:36:28 -839.596967 7.093752 BFGS: 733 16:36:29 -840.634501 7.223627 BFGS: 734 16:36:29 -841.692285 7.353304 BFGS: 735 16:36:29 -842.770603 7.491968 BFGS: 736 16:36:30 -843.868743 7.622828 BFGS: 737 16:36:30 -844.983915 7.754504 BFGS: 738 16:36:30 -846.114337 7.870661 BFGS: 739 16:36:31 -847.256662 7.989554 BFGS: 740 16:36:31 -848.409034 8.092101 BFGS: 741 16:36:31 -849.568087 8.186666 BFGS: 742 16:36:32 -850.732334 8.279310 BFGS: 743 16:36:32 -851.899027 8.355900 BFGS: 744 16:36:32 -853.066013 8.427990 BFGS: 745 16:36:33 -854.230819 8.482848 BFGS: 746 16:36:33 -855.388662 8.528552 BFGS: 747 16:36:34 -856.541916 8.557505 BFGS: 748 16:36:34 -857.686235 8.575900 BFGS: 749 16:36:34 -858.823549 8.610958 BFGS: 750 16:36:35 -859.955077 8.615654 BFGS: 751 16:36:35 -861.074894 8.602709 BFGS: 752 16:36:35 -862.183870 8.588923 BFGS: 753 16:36:36 -863.282162 8.555938 BFGS: 754 16:36:36 -864.365560 8.515316 BFGS: 755 16:36:37 -865.435815 8.465596 BFGS: 756 16:36:37 -866.491597 8.408118 BFGS: 757 16:36:37 -867.534090 8.356968 BFGS: 758 16:36:38 -868.562992 8.291491 BFGS: 759 16:36:38 -869.577443 8.219364 BFGS: 760 16:36:39 -870.576813 8.134407 BFGS: 761 16:36:39 -871.560733 8.045518 BFGS: 762 16:36:40 -872.529889 7.950568 BFGS: 763 16:36:40 -873.484036 7.850992 BFGS: 764 16:36:40 -874.422987 7.743613 BFGS: 765 16:36:41 -875.346160 7.630943 BFGS: 766 16:36:41 -876.253995 7.517905 BFGS: 767 16:36:42 -877.147100 7.395058 BFGS: 768 16:36:42 -878.025271 7.276389 BFGS: 769 16:36:42 -878.889149 7.147071 BFGS: 770 16:36:43 -879.738175 7.021539 BFGS: 771 16:36:43 -880.574738 6.900827 BFGS: 772 16:36:44 -881.397471 6.770826 BFGS: 773 16:36:44 -882.207096 6.643231 BFGS: 774 16:36:44 -883.005234 6.526784 BFGS: 775 16:36:45 -883.792336 6.396176 BFGS: 776 16:36:45 -884.569296 6.260277 BFGS: 777 16:36:46 -885.332892 6.117492 BFGS: 778 16:36:46 -886.086780 5.985731 BFGS: 779 16:36:47 -886.829321 5.848939 BFGS: 780 16:36:47 -887.563833 5.705402 BFGS: 781 16:36:47 -888.286370 5.565117 BFGS: 782 16:36:48 -889.001909 5.431593 BFGS: 783 16:36:48 -889.707913 5.297537 BFGS: 784 16:36:49 -890.409322 5.171630 BFGS: 785 16:36:49 -891.101980 5.048339 BFGS: 786 16:36:50 -891.791343 4.920351 BFGS: 787 16:36:50 -892.473607 4.787744 BFGS: 788 16:36:50 -893.152300 4.665523 BFGS: 789 16:36:51 -893.826005 4.619111 BFGS: 790 16:36:51 -894.497538 4.577459 BFGS: 791 16:36:52 -895.166996 4.514659 BFGS: 792 16:36:52 -895.834968 4.447364 BFGS: 793 16:36:53 -896.502067 4.448434 BFGS: 794 16:36:53 -897.168869 4.587214 BFGS: 795 16:36:53 -897.834579 4.727788 BFGS: 796 16:36:54 -898.498716 4.874745 BFGS: 797 16:36:54 -899.161738 5.026955 BFGS: 798 16:36:55 -899.823279 5.184523 BFGS: 799 16:36:55 -900.482590 5.346418 BFGS: 800 16:36:55 -901.138655 5.513873 BFGS: 801 16:36:56 -901.792105 5.689976 BFGS: 802 16:36:56 -902.440346 5.865369 BFGS: 803 16:36:57 -903.081721 6.045526 BFGS: 804 16:36:57 -903.715399 6.231357 BFGS: 805 16:36:58 -904.338568 6.416533 BFGS: 806 16:36:58 -904.950724 6.597790 BFGS: 807 16:36:58 -905.546888 6.781184 BFGS: 808 16:36:59 -906.126744 6.958279 BFGS: 809 16:36:59 -906.686097 7.136605 BFGS: 810 16:36:59 -907.224919 7.302539 BFGS: 811 16:37:00 -907.736891 7.471120 BFGS: 812 16:37:00 -908.225368 7.620455 BFGS: 813 16:37:00 -908.682004 7.777070 BFGS: 814 16:37:01 -909.109400 7.894657 BFGS: 815 16:37:01 -909.501041 8.023517 BFGS: 816 16:37:01 -909.859730 8.101055 BFGS: 817 16:37:02 -910.180357 8.177526 BFGS: 818 16:37:02 -910.466357 8.198949 BFGS: 819 16:37:02 -910.715983 8.214328 BFGS: 820 16:37:02 -910.931948 8.149409 BFGS: 821 16:37:03 -911.117420 8.048120 BFGS: 822 16:37:03 -911.280647 7.816403 BFGS: 823 16:37:03 -911.433166 7.484673 BFGS: 824 16:37:03 -911.586478 6.830357 BFGS: 825 16:37:04 -911.710032 6.302551 BFGS: 826 16:37:04 -911.822660 6.317779 BFGS: 827 16:37:04 -911.863155 6.217742 BFGS: 828 16:37:05 -911.881036 5.870317 BFGS: 829 16:37:05 -911.897686 5.472402 BFGS: 830 16:37:05 -911.912596 5.494526 BFGS: 831 16:37:06 -911.920556 5.484361 BFGS: 832 16:37:06 -911.924630 5.462597 BFGS: 833 16:37:06 -911.928793 5.433920 BFGS: 834 16:37:07 -911.935654 5.391100 BFGS: 835 16:37:07 -911.945195 5.347370 BFGS: 836 16:37:07 -911.961129 5.300491 BFGS: 837 16:37:08 -911.990527 5.252475 BFGS: 838 16:37:08 -912.052875 5.210607 BFGS: 839 16:37:09 -912.187733 5.214029 BFGS: 840 16:37:09 -912.472231 7.073466 BFGS: 841 16:37:09 -912.984379 9.653116 BFGS: 842 16:37:10 -913.624318 11.275520 BFGS: 843 16:37:10 -914.159516 12.585950 BFGS: 844 16:37:10 -914.686796 12.965639 BFGS: 845 16:37:11 -915.244729 12.777132 BFGS: 846 16:37:11 -915.853871 12.174451 BFGS: 847 16:37:11 -916.539969 11.355724 BFGS: 848 16:37:12 -917.311097 11.157221 BFGS: 849 16:37:12 -918.162833 11.157222 BFGS: 850 16:37:12 -919.054367 10.899053 BFGS: 851 16:37:13 -919.974969 10.410604 BFGS: 852 16:37:13 -920.930918 9.751495 BFGS: 853 16:37:14 -921.898899 8.864920 BFGS: 854 16:37:14 -922.875557 7.716821 BFGS: 855 16:37:14 -923.867612 6.079970 BFGS: 856 16:37:14 -924.658317 3.745592 BFGS: 857 16:37:15 -924.878613 3.439405 BFGS: 858 16:37:15 -925.074932 3.079310 BFGS: 859 16:37:16 -925.241407 2.630378 BFGS: 860 16:37:16 -925.372324 1.984967 BFGS: 861 16:37:16 -925.462032 1.269045 BFGS: 862 16:37:17 -925.504329 0.319811 BFGS: 863 16:37:17 -925.506671 0.089484 BFGS: 864 16:37:18 -925.506756 0.028280 BFGS: 865 16:37:18 -925.506773 0.013797 BFGS: 866 16:37:18 -925.506778 0.006781 BFGS: 867 16:37:19 -925.506778 0.003366 BFGS: 868 16:37:19 -925.506779 0.001039 BFGS: 869 16:37:19 -925.506779 0.000126 BFGS: 870 16:37:20 -925.506779 0.000037 BFGS: 871 16:37:20 -925.506779 0.000014 BFGS: 872 16:37:20 -925.506779 0.000003 BFGS: 873 16:37:21 -925.506779 0.000000 BFGS: 874 16:37:21 -925.506779 0.000000 BFGS: 875 16:37:22 -925.506779 0.000000 BFGS: 876 16:37:22 -925.506779 0.000000 Minimization converged after 876 steps. Maximum force component: 1.650694299481509e-08 eV/Angstrom Maximum stress component: 2.793218524753991e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.37954504e-01 9.22060524e-31 5.28081772e-01] [1.00000000e+00 6.37954504e-01 5.28081772e-01] [3.62045496e-01 3.62045496e-01 5.28081772e-01] [3.62045496e-01 0.00000000e+00 2.80817717e-02] [1.00000000e+00 3.62045496e-01 2.80817717e-02] [6.37954504e-01 6.37954504e-01 2.80817717e-02] [7.55103665e-01 2.22020593e-31 3.54734340e-01] [1.00000000e+00 7.55103665e-01 3.54734340e-01] [2.44896335e-01 2.44896335e-01 3.54734340e-01] [2.44896335e-01 0.00000000e+00 8.54734340e-01] [1.00000000e+00 2.44896335e-01 8.54734340e-01] [7.55103665e-01 7.55103665e-01 8.54734340e-01] [8.50225860e-01 2.22893028e-01 9.56346475e-01] [7.77106972e-01 6.27332833e-01 9.56346475e-01] [3.72667167e-01 1.49774140e-01 9.56346475e-01] [1.49774140e-01 7.77106972e-01 4.56346475e-01] [2.22893028e-01 3.72667167e-01 4.56346475e-01] [6.27332833e-01 8.50225860e-01 4.56346475e-01] [7.77106972e-01 1.49774140e-01 4.56346475e-01] [3.72667167e-01 2.22893028e-01 4.56346475e-01] [8.50225860e-01 6.27332833e-01 4.56346475e-01] [2.22893028e-01 8.50225860e-01 9.56346475e-01] [6.27332833e-01 7.77106972e-01 9.56346475e-01] [1.49774140e-01 3.72667167e-01 9.56346475e-01] [8.25745804e-01 0.00000000e+00 7.63792513e-01] [1.00000000e+00 8.25745804e-01 7.63792513e-01] [1.74254196e-01 1.74254196e-01 7.63792513e-01] [1.74254196e-01 1.63537167e-32 2.63792513e-01] [1.00000000e+00 1.74254196e-01 2.63792513e-01] [8.25745804e-01 8.25745804e-01 2.63792513e-01] [4.16216383e-01 0.00000000e+00 5.90698426e-01] [1.00000000e+00 4.16216383e-01 5.90698426e-01] [5.83783617e-01 5.83783617e-01 5.90698426e-01] [5.83783617e-01 0.00000000e+00 9.06984263e-02] [1.00000000e+00 5.83783617e-01 9.06984263e-02] [4.16216383e-01 4.16216383e-01 9.06984263e-02]] cellpar = Cell([[4.1349103943130645, 1.8058428254757558e-17, 4.75574556000204e-35], [-2.0674551971565323, 3.580937443847368, -5.617388433522734e-35], [5.729053853852944e-35, -5.066933841424777e-35, 2.130885624445952]]) forces = [[ 1.28785329e-08 5.66663687e-26 8.76605896e-09] [-6.43926643e-09 1.11531366e-08 8.76605896e-09] [-6.43926643e-09 -1.11531366e-08 8.76605896e-09] [-1.28785329e-08 -5.62445227e-26 8.76605896e-09] [ 6.43926643e-09 -1.11531366e-08 8.76605896e-09] [ 6.43926643e-09 1.11531366e-08 8.76605896e-09] [-3.77263192e-10 -1.88867950e-27 -1.49209598e-09] [ 1.88631596e-10 -3.26719508e-10 -1.49209598e-09] [ 1.88631596e-10 3.26719508e-10 -1.49209598e-09] [ 3.77263192e-10 1.64762465e-27 -1.49209598e-09] [-1.88631596e-10 3.26719508e-10 -1.49209598e-09] [-1.88631596e-10 -3.26719508e-10 -1.49209598e-09] [-8.46719350e-09 -5.71514466e-10 3.42833851e-09] [ 4.72854280e-09 -7.04704744e-09 3.42833851e-09] [ 3.73865070e-09 7.61856190e-09 3.42833851e-09] [ 8.46719350e-09 5.71514466e-10 3.42833851e-09] [-4.72854280e-09 7.04704744e-09 3.42833851e-09] [-3.73865070e-09 -7.61856190e-09 3.42833851e-09] [-3.73865070e-09 7.61856190e-09 3.42833851e-09] [ 8.46719350e-09 -5.71514466e-10 3.42833851e-09] [-4.72854280e-09 -7.04704744e-09 3.42833851e-09] [ 3.73865070e-09 -7.61856190e-09 3.42833851e-09] [-8.46719350e-09 5.71514466e-10 3.42833851e-09] [ 4.72854280e-09 7.04704744e-09 3.42833851e-09] [-1.51413472e-08 -6.56448208e-26 2.37633046e-09] [ 7.57067361e-09 -1.31127913e-08 2.37633046e-09] [ 7.57067361e-09 1.31127913e-08 2.37633046e-09] [ 1.51413472e-08 6.54037660e-26 2.37633046e-09] [-7.57067361e-09 1.31127913e-08 2.37633046e-09] [-7.57067361e-09 -1.31127913e-08 2.37633046e-09] [-1.69957612e-09 -7.45647116e-27 -1.65069430e-08] [ 8.49788062e-10 -1.47187610e-09 -1.65069430e-08] [ 8.49788062e-10 1.47187610e-09 -1.65069430e-08] [ 1.69957612e-09 7.37962610e-27 -1.65069430e-08] [-8.49788062e-10 1.47187610e-09 -1.65069430e-08] [-8.49788062e-10 -1.47187610e-09 -1.65069430e-08]] stress = [-1.98515504e-09 -1.98515504e-09 -2.79321852e-09 6.61642713e-30 -3.81999598e-30 -6.91608152e-25] energy per atom = -25.708521629031488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0