element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] 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 = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 15:42:53 -123.160955 8.8750 BFGS: 1 15:42:55 -116.149691 26.6927 BFGS: 2 15:42:57 -125.678325 4.3433 BFGS: 3 15:42:58 -126.165745 3.4192 BFGS: 4 15:43:00 -121.612104 34.7832 BFGS: 5 15:43:01 -126.491514 1.4317 BFGS: 6 15:43:03 -126.629903 2.2480 BFGS: 7 15:43:04 -127.072496 2.4572 BFGS: 8 15:43:06 -127.486880 4.3214 BFGS: 9 15:43:08 -127.917317 6.0610 BFGS: 10 15:43:10 -128.337177 7.8923 BFGS: 11 15:43:11 -128.723899 9.9084 BFGS: 12 15:43:12 -129.076734 12.0458 BFGS: 13 15:43:13 -129.413022 14.1900 BFGS: 14 15:43:15 -129.756465 16.2867 BFGS: 15 15:43:18 -130.159913 18.1182 BFGS: 16 15:43:20 -130.722185 19.4078 BFGS: 17 15:43:21 -131.564710 19.9605 BFGS: 18 15:43:23 -132.800023 20.0475 BFGS: 19 15:43:25 -134.576927 20.8407 BFGS: 20 15:43:26 -137.139782 22.6105 BFGS: 21 15:43:27 -140.947325 25.8702 BFGS: 22 15:43:28 -145.569492 29.2323 BFGS: 23 15:43:29 -150.425603 28.9931 BFGS: 24 15:43:32 -153.131327 21.0768 BFGS: 25 15:43:33 -156.189437 16.0121 BFGS: 26 15:43:35 -159.543930 15.2289 BFGS: 27 15:43:37 -162.798958 14.4759 BFGS: 28 15:43:39 -165.887565 13.6862 BFGS: 29 15:43:40 -168.806189 12.7768 BFGS: 30 15:43:42 -171.549781 11.7140 BFGS: 31 15:43:45 -174.133991 13.4279 BFGS: 32 15:43:47 -176.593454 15.4156 BFGS: 33 15:43:48 -178.984075 17.3848 BFGS: 34 15:43:49 -181.396310 19.4308 BFGS: 35 15:43:51 -183.917714 21.5651 BFGS: 36 15:43:53 -186.881674 21.9151 BFGS: 37 15:43:53 -189.978174 22.2402 BFGS: 38 15:43:53 -193.667326 22.5973 BFGS: 39 15:43:54 -198.622981 22.7305 BFGS: 40 15:43:55 -205.560748 22.2155 BFGS: 41 15:43:57 -215.179779 20.8193 BFGS: 42 15:43:58 -227.702677 21.1780 BFGS: 43 15:43:59 -237.951791 15.7255 BFGS: 44 15:44:00 -239.717283 17.6259 BFGS: 45 15:44:01 -241.839186 16.6685 BFGS: 46 15:44:03 -243.600874 15.3896 BFGS: 47 15:44:04 -244.738947 15.0183 BFGS: 48 15:44:06 -245.537194 16.3946 BFGS: 49 15:44:07 -246.358131 19.3190 BFGS: 50 15:44:08 -247.152441 20.5694 BFGS: 51 15:44:10 -247.984622 21.7667 BFGS: 52 15:44:11 -248.820765 22.5553 BFGS: 53 15:44:13 -249.654566 22.8236 BFGS: 54 15:44:15 -250.600690 22.5738 BFGS: 55 15:44:17 -251.992949 22.5954 BFGS: 56 15:44:19 -253.469829 23.2537 BFGS: 57 15:44:21 -256.195731 23.2624 BFGS: 58 15:44:23 -260.362303 23.0441 BFGS: 59 15:44:24 -265.728104 22.6566 BFGS: 60 15:44:25 -272.294310 23.4760 BFGS: 61 15:44:26 -280.314290 25.7361 BFGS: 62 15:44:27 -288.847737 26.1095 BFGS: 63 15:44:27 -295.934322 28.2771 BFGS: 64 15:44:28 -298.542810 26.3080 BFGS: 65 15:44:29 -301.328509 28.0022 BFGS: 66 15:44:30 -304.081079 18.7103 BFGS: 67 15:44:32 -306.716576 18.1597 BFGS: 68 15:44:32 -309.326591 18.3248 BFGS: 69 15:44:34 -311.711936 19.5166 BFGS: 70 15:44:35 -313.868987 20.7076 BFGS: 71 15:44:36 -315.856231 21.7376 BFGS: 72 15:44:37 -317.757220 22.6759 BFGS: 73 15:44:37 -319.907407 23.9010 BFGS: 74 15:44:39 -321.783363 24.4659 BFGS: 75 15:44:40 -323.938893 25.4861 BFGS: 76 15:44:41 -326.153145 26.4957 BFGS: 77 15:44:42 -328.353498 28.0084 BFGS: 78 15:44:43 -331.858684 26.1603 BFGS: 79 15:44:44 -334.981515 23.4822 BFGS: 80 15:44:45 -337.498424 19.3151 BFGS: 81 15:44:46 -339.431962 19.2431 BFGS: 82 15:44:48 -341.187651 19.5157 BFGS: 83 15:44:49 -342.803012 20.3400 BFGS: 84 15:44:49 -344.292768 20.9017 BFGS: 85 15:44:50 -345.643768 21.1823 BFGS: 86 15:44:50 -346.897350 21.3550 BFGS: 87 15:44:51 -348.057331 21.3020 BFGS: 88 15:44:53 -349.147614 21.2492 BFGS: 89 15:44:54 -350.152980 20.9599 BFGS: 90 15:44:54 -351.094907 20.6978 BFGS: 91 15:44:55 -351.962625 20.2622 BFGS: 92 15:44:55 -352.771473 19.8162 BFGS: 93 15:44:56 -353.520835 19.2729 BFGS: 94 15:44:57 -354.221768 18.7055 BFGS: 95 15:44:59 -354.876452 18.0781 BFGS: 96 15:45:01 -355.491161 17.4256 BFGS: 97 15:45:01 -356.068914 16.7281 BFGS: 98 15:45:02 -356.614279 16.0097 BFGS: 99 15:45:03 -357.129981 15.2582 BFGS: 100 15:45:05 -357.619832 14.4940 BFGS: 101 15:45:06 -358.086833 13.7090 BFGS: 102 15:45:07 -358.533799 12.9241 BFGS: 103 15:45:09 -358.964311 12.1292 BFGS: 104 15:45:10 -359.381164 11.3406 BFGS: 105 15:45:12 -359.786645 10.5493 BFGS: 106 15:45:13 -360.184343 9.7759 BFGS: 107 15:45:13 -360.576367 9.0056 BFGS: 108 15:45:14 -360.965426 8.4088 BFGS: 109 15:45:16 -361.353179 8.2851 BFGS: 110 15:45:16 -361.741841 8.1610 BFGS: 111 15:45:17 -362.132455 8.0633 BFGS: 112 15:45:19 -362.526725 7.9634 BFGS: 113 15:45:20 -362.924995 7.8886 BFGS: 114 15:45:20 -363.328565 7.8115 BFGS: 115 15:45:20 -363.736518 7.7559 BFGS: 116 15:45:21 -364.148801 7.7012 BFGS: 117 15:45:22 -364.564453 7.6618 BFGS: 118 15:45:23 -364.981543 7.6301 BFGS: 119 15:45:24 -365.398458 7.6104 BFGS: 120 15:45:25 -365.814585 7.5981 BFGS: 121 15:45:26 -366.234495 7.5997 BFGS: 122 15:45:28 -366.751046 7.8462 BFGS: 123 15:45:29 -367.156872 8.2860 BFGS: 124 15:45:30 -367.558959 8.8523 BFGS: 125 15:45:31 -367.960313 9.4129 BFGS: 126 15:45:32 -368.359896 9.9657 BFGS: 127 15:45:34 -368.759301 10.5137 BFGS: 128 15:45:35 -369.157779 11.0560 BFGS: 129 15:45:35 -369.555749 11.5945 BFGS: 130 15:45:36 -369.953215 12.1306 BFGS: 131 15:45:37 -370.350410 12.6739 BFGS: 132 15:45:38 -370.747572 13.2087 BFGS: 133 15:45:39 -371.144746 13.7409 BFGS: 134 15:45:40 -371.541992 14.2733 BFGS: 135 15:45:40 -371.939109 14.8056 BFGS: 136 15:45:42 -372.336268 15.3376 BFGS: 137 15:45:43 -372.733397 15.8696 BFGS: 138 15:45:44 -373.130585 16.4014 BFGS: 139 15:45:44 -373.527803 16.9334 BFGS: 140 15:45:45 -373.925094 17.4654 BFGS: 141 15:45:46 -374.322445 17.9974 BFGS: 142 15:45:46 -374.719876 18.5294 BFGS: 143 15:45:46 -375.117377 19.0615 BFGS: 144 15:45:47 -375.514958 19.5934 BFGS: 145 15:45:49 -375.912613 20.1251 BFGS: 146 15:45:49 -376.310345 20.6564 BFGS: 147 15:45:51 -376.708152 21.1873 BFGS: 148 15:45:52 -377.106039 21.9499 BFGS: 149 15:45:52 -377.504095 22.8903 BFGS: 150 15:45:53 -377.901633 23.8413 BFGS: 151 15:45:54 -378.300012 24.8007 BFGS: 152 15:45:55 -378.698274 25.7845 BFGS: 153 15:45:55 -379.097602 26.7727 BFGS: 154 15:45:56 -379.496624 27.7860 BFGS: 155 15:45:58 -379.896054 28.7991 BFGS: 156 15:45:59 -380.293257 29.8306 BFGS: 157 15:46:00 -380.689200 30.8570 BFGS: 158 15:46:00 -381.082583 31.9014 BFGS: 159 15:46:02 -381.475421 32.9371 BFGS: 160 15:46:02 -381.866480 33.9858 BFGS: 161 15:46:03 -382.256441 35.0450 BFGS: 162 15:46:04 -382.645461 36.1046 BFGS: 163 15:46:05 -383.033724 37.1723 BFGS: 164 15:46:06 -383.421584 38.2419 BFGS: 165 15:46:08 -383.808862 39.3163 BFGS: 166 15:46:09 -384.196436 40.3902 BFGS: 167 15:46:10 -384.584065 41.4935 BFGS: 168 15:46:11 -384.972441 42.5743 BFGS: 169 15:46:12 -385.361122 43.6771 BFGS: 170 15:46:14 -385.750898 44.7650 BFGS: 171 15:46:15 -386.141386 45.8771 BFGS: 172 15:46:16 -386.533445 46.9705 BFGS: 173 15:46:17 -386.926552 48.0923 BFGS: 174 15:46:18 -387.321709 49.1896 BFGS: 175 15:46:18 -387.718196 50.3219 BFGS: 176 15:46:20 -388.117580 51.4217 BFGS: 177 15:46:21 -388.518535 52.5779 BFGS: 178 15:46:23 -388.921843 53.6751 BFGS: 179 15:46:23 -389.327322 54.8271 BFGS: 180 15:46:24 -389.736031 55.9314 BFGS: 181 15:46:24 -390.146610 57.1016 BFGS: 182 15:46:25 -390.558203 58.1990 BFGS: 183 15:46:26 -390.967657 59.3652 BFGS: 184 15:46:27 -391.377318 60.4420 BFGS: 185 15:46:28 -391.784198 61.5965 BFGS: 186 15:46:30 -392.191676 62.6645 BFGS: 187 15:46:30 -392.595788 63.7851 BFGS: 188 15:46:32 -392.998919 64.8384 BFGS: 189 15:46:33 -393.399422 65.9135 BFGS: 190 15:46:35 -393.798700 66.9626 BFGS: 191 15:46:36 -394.195914 68.0459 BFGS: 192 15:46:38 -394.592797 69.0923 BFGS: 193 15:46:39 -394.989956 70.1640 BFGS: 194 15:46:40 -395.390280 71.1883 BFGS: 195 15:46:40 -395.795502 72.2233 BFGS: 196 15:46:41 -396.209616 73.1992 BFGS: 197 15:46:42 -396.633782 74.1811 BFGS: 198 15:46:42 -397.071168 75.0980 BFGS: 199 15:46:43 -397.524171 76.0008 BFGS: 200 15:46:43 -397.997159 76.8479 BFGS: 201 15:46:43 -398.490896 77.6822 BFGS: 202 15:46:45 -399.008162 78.4575 BFGS: 203 15:46:46 -399.551084 79.2147 BFGS: 204 15:46:46 -400.122419 79.9132 BFGS: 205 15:46:49 -400.724222 80.5937 BFGS: 206 15:46:49 -401.359224 81.2207 BFGS: 207 15:46:50 -402.030469 81.8354 BFGS: 208 15:46:51 -402.739412 82.3888 BFGS: 209 15:46:52 -403.488756 82.9293 BFGS: 210 15:46:53 -404.281170 83.4099 BFGS: 211 15:46:53 -405.119701 83.8768 BFGS: 212 15:46:54 -406.010435 84.2789 BFGS: 213 15:46:55 -406.952562 84.6703 BFGS: 214 15:46:56 -407.948871 84.9921 BFGS: 215 15:46:57 -409.003704 85.3022 BFGS: 216 15:46:58 -410.118509 85.5325 BFGS: 217 15:46:58 -411.295287 85.7422 BFGS: 218 15:46:59 -412.537123 85.8689 BFGS: 219 15:47:01 -413.845531 85.9638 BFGS: 220 15:47:02 -415.222652 85.9700 BFGS: 221 15:47:03 -416.669311 85.9308 BFGS: 222 15:47:05 -418.186560 85.7971 BFGS: 223 15:47:06 -419.776424 85.6039 BFGS: 224 15:47:08 -421.442380 85.3019 BFGS: 225 15:47:08 -423.177815 84.9337 BFGS: 226 15:47:10 -424.981059 84.4551 BFGS: 227 15:47:11 -426.848680 83.9063 BFGS: 228 15:47:11 -428.778629 83.2485 BFGS: 229 15:47:13 -430.763741 82.5171 BFGS: 230 15:47:14 -432.797370 81.6937 BFGS: 231 15:47:15 -434.863117 80.8063 BFGS: 232 15:47:15 -436.940789 79.8514 BFGS: 233 15:47:16 -438.995581 78.8776 BFGS: 234 15:47:17 -441.006453 77.8651 BFGS: 235 15:47:18 -443.032799 76.7577 BFGS: 236 15:47:19 -445.150654 75.4195 BFGS: 237 15:47:20 -447.431876 73.7527 BFGS: 238 15:47:21 -449.923617 71.6128 BFGS: 239 15:47:21 -452.618092 68.8854 BFGS: 240 15:47:22 -455.432976 65.4113 BFGS: 241 15:47:22 -458.242406 61.0146 BFGS: 242 15:47:24 -460.968802 55.5534 BFGS: 243 15:47:25 -463.607152 49.1227 BFGS: 244 15:47:25 -466.228590 44.1824 BFGS: 245 15:47:26 -468.915008 44.3143 BFGS: 246 15:47:27 -471.753187 43.8217 BFGS: 247 15:47:28 -474.707884 42.8120 BFGS: 248 15:47:30 -477.936598 41.2781 BFGS: 249 15:47:31 -481.538006 39.5717 BFGS: 250 15:47:32 -485.885976 37.1664 BFGS: 251 15:47:33 -490.246445 38.6128 BFGS: 252 15:47:34 -495.364448 37.6303 BFGS: 253 15:47:35 -503.569288 36.8222 BFGS: 254 15:47:36 -510.893131 36.8818 BFGS: 255 15:47:37 -514.523745 36.2001 BFGS: 256 15:47:39 -517.868441 35.3178 BFGS: 257 15:47:39 -520.910546 36.2237 BFGS: 258 15:47:40 -524.220621 35.6807 BFGS: 259 15:47:41 -527.422436 34.9452 BFGS: 260 15:47:42 -530.520852 33.7168 BFGS: 261 15:47:43 -533.439613 32.2698 BFGS: 262 15:47:44 -536.152010 30.6107 BFGS: 263 15:47:45 -538.624910 28.8458 BFGS: 264 15:47:45 -540.849132 27.0071 BFGS: 265 15:47:46 -542.822550 25.1499 BFGS: 266 15:47:47 -544.555488 23.3126 BFGS: 267 15:47:48 -546.067453 21.5403 BFGS: 268 15:47:50 -547.387269 19.8423 BFGS: 269 15:47:51 -548.540388 18.2523 BFGS: 270 15:47:53 -549.558432 16.7747 BFGS: 271 15:47:54 -550.468398 15.4205 BFGS: 272 15:47:55 -551.295012 14.3327 BFGS: 273 15:47:55 -552.058271 13.9316 BFGS: 274 15:47:56 -552.774395 13.5759 BFGS: 275 15:47:56 -553.456648 13.2575 BFGS: 276 15:47:57 -554.114053 12.9733 BFGS: 277 15:47:58 -554.754365 12.7153 BFGS: 278 15:47:59 -555.382658 12.4832 BFGS: 279 15:48:00 -556.002297 12.2714 BFGS: 280 15:48:01 -556.616129 12.0756 BFGS: 281 15:48:02 -557.226046 11.9017 BFGS: 282 15:48:02 -557.833292 11.7423 BFGS: 283 15:48:03 -558.438613 11.5968 BFGS: 284 15:48:03 -559.042492 11.4639 BFGS: 285 15:48:04 -559.645153 11.3690 BFGS: 286 15:48:04 -560.246848 11.3558 BFGS: 287 15:48:05 -560.847287 11.3925 BFGS: 288 15:48:06 -561.446167 11.4284 BFGS: 289 15:48:07 -562.043683 11.5304 BFGS: 290 15:48:08 -562.639368 11.9432 BFGS: 291 15:48:09 -563.233211 12.3661 BFGS: 292 15:48:10 -563.824899 12.7980 BFGS: 293 15:48:11 -564.414391 13.2379 BFGS: 294 15:48:12 -565.001582 13.6850 BFGS: 295 15:48:13 -565.586520 14.1391 BFGS: 296 15:48:14 -566.169201 14.5974 BFGS: 297 15:48:14 -566.749762 15.0596 BFGS: 298 15:48:16 -567.328255 15.5248 BFGS: 299 15:48:17 -567.905881 15.9911 BFGS: 300 15:48:18 -568.480816 16.4605 BFGS: 301 15:48:19 -569.055322 16.9263 BFGS: 302 15:48:20 -569.629222 17.3885 BFGS: 303 15:48:20 -570.202809 17.8493 BFGS: 304 15:48:21 -570.777131 18.3030 BFGS: 305 15:48:22 -571.352148 18.7467 BFGS: 306 15:48:23 -571.929480 19.1799 BFGS: 307 15:48:25 -572.505742 19.6027 BFGS: 308 15:48:25 -573.085519 20.0120 BFGS: 309 15:48:27 -573.667673 20.4021 BFGS: 310 15:48:28 -574.253756 20.7753 BFGS: 311 15:48:29 -574.843316 21.1313 BFGS: 312 15:48:30 -575.434527 21.4642 BFGS: 313 15:48:31 -576.029936 21.7738 BFGS: 314 15:48:33 -576.628696 22.0562 BFGS: 315 15:48:34 -577.231199 22.3117 BFGS: 316 15:48:35 -577.836950 22.5371 BFGS: 317 15:48:35 -578.445637 22.7353 BFGS: 318 15:48:36 -579.056330 22.8994 BFGS: 319 15:48:37 -579.668871 23.0286 BFGS: 320 15:48:38 -580.282591 23.1224 BFGS: 321 15:48:39 -580.896691 23.1795 BFGS: 322 15:48:41 -581.510306 23.1988 BFGS: 323 15:48:42 -582.122472 23.1790 BFGS: 324 15:48:42 -582.732202 23.1256 BFGS: 325 15:48:43 -583.337115 23.0306 BFGS: 326 15:48:43 -583.938081 22.8896 BFGS: 327 15:48:44 -584.532884 22.7072 BFGS: 328 15:48:45 -585.120528 22.4801 BFGS: 329 15:48:45 -585.697452 22.2108 BFGS: 330 15:48:45 -586.265128 21.8934 BFGS: 331 15:48:45 -586.820624 21.5302 BFGS: 332 15:48:46 -587.363358 21.1237 BFGS: 333 15:48:47 -587.890380 20.6733 BFGS: 334 15:48:47 -588.402427 20.1715 BFGS: 335 15:48:48 -588.896599 19.6239 BFGS: 336 15:48:50 -589.373137 19.0204 BFGS: 337 15:48:50 -589.828536 18.3761 BFGS: 338 15:48:52 -590.263947 17.6754 BFGS: 339 15:48:54 -590.678452 16.9343 BFGS: 340 15:48:54 -591.070167 16.1435 BFGS: 341 15:48:55 -591.439186 15.3145 BFGS: 342 15:48:56 -591.786101 14.4425 BFGS: 343 15:48:58 -592.111564 13.8157 BFGS: 344 15:48:58 -592.416304 14.1009 BFGS: 345 15:48:59 -592.702509 14.3440 BFGS: 346 15:49:01 -592.973332 14.5422 BFGS: 347 15:49:02 -593.232127 14.7078 BFGS: 348 15:49:03 -593.481852 14.8302 BFGS: 349 15:49:04 -593.726076 14.9263 BFGS: 350 15:49:04 -593.967512 15.0154 BFGS: 351 15:49:06 -594.206998 15.0898 BFGS: 352 15:49:06 -594.448504 15.1648 BFGS: 353 15:49:08 -594.690490 15.2536 BFGS: 354 15:49:08 -594.934821 15.3635 BFGS: 355 15:49:09 -595.181018 15.4895 BFGS: 356 15:49:11 -595.431772 15.6438 BFGS: 357 15:49:12 -595.683027 15.8111 BFGS: 358 15:49:13 -595.937965 16.0019 BFGS: 359 15:49:14 -596.193088 16.2037 BFGS: 360 15:49:14 -596.450507 16.4103 BFGS: 361 15:49:14 -596.713466 16.6142 BFGS: 362 15:49:15 -596.984765 16.8094 BFGS: 363 15:49:15 -597.265112 16.9935 BFGS: 364 15:49:15 -597.556253 17.1634 BFGS: 365 15:49:15 -597.859918 17.3073 BFGS: 366 15:49:15 -598.177315 17.4408 BFGS: 367 15:49:16 -598.509870 17.5544 BFGS: 368 15:49:17 -598.858659 17.6461 BFGS: 369 15:49:18 -599.225052 17.7438 BFGS: 370 15:49:19 -599.611030 17.8424 BFGS: 371 15:49:20 -600.016517 17.9135 BFGS: 372 15:49:21 -600.443319 17.9572 BFGS: 373 15:49:21 -600.893822 17.9645 BFGS: 374 15:49:21 -601.369516 17.9434 BFGS: 375 15:49:22 -601.870467 17.8858 BFGS: 376 15:49:23 -602.399394 17.7920 BFGS: 377 15:49:25 -602.958679 17.6511 BFGS: 378 15:49:26 -603.551059 17.4744 BFGS: 379 15:49:27 -604.180118 17.2478 BFGS: 380 15:49:29 -604.850228 16.9742 BFGS: 381 15:49:30 -605.565602 16.6466 BFGS: 382 15:49:32 -606.332647 16.3023 BFGS: 383 15:49:33 -607.159071 16.0056 BFGS: 384 15:49:34 -608.054076 15.6796 BFGS: 385 15:49:34 -609.029377 15.3354 BFGS: 386 15:49:35 -610.100093 14.9563 BFGS: 387 15:49:35 -611.283599 14.5668 BFGS: 388 15:49:36 -612.600181 14.5202 BFGS: 389 15:49:37 -614.073013 15.1793 BFGS: 390 15:49:37 -615.729715 15.9134 BFGS: 391 15:49:39 -617.601716 16.7838 BFGS: 392 15:49:40 -619.722431 17.8164 BFGS: 393 15:49:42 -622.127251 18.9646 BFGS: 394 15:49:43 -624.852264 20.2573 BFGS: 395 15:49:44 -627.932556 21.6235 BFGS: 396 15:49:45 -631.391272 23.0301 BFGS: 397 15:49:46 -635.238892 24.4368 BFGS: 398 15:49:47 -639.448316 25.7253 BFGS: 399 15:49:48 -643.934818 26.7834 BFGS: 400 15:49:49 -648.512957 27.4442 BFGS: 401 15:49:50 -652.884559 27.4670 BFGS: 402 15:49:50 -656.789914 26.6905 BFGS: 403 15:49:51 -660.087182 24.6629 BFGS: 404 15:49:53 -662.772756 22.0517 BFGS: 405 15:49:54 -665.010489 18.6290 BFGS: 406 15:49:56 -666.936146 15.6968 BFGS: 407 15:49:57 -668.694883 13.7404 BFGS: 408 15:49:57 -670.304463 13.6257 BFGS: 409 15:49:57 -671.846088 13.1162 BFGS: 410 15:49:57 -673.293277 12.9193 BFGS: 411 15:49:58 -674.686806 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11.0177 BFGS: 717 15:55:57 -1079.142845 11.9008 BFGS: 718 15:55:58 -1079.561911 11.6399 BFGS: 719 15:55:59 -1080.014094 10.6034 BFGS: 720 15:56:01 -1080.505680 10.2862 BFGS: 721 15:56:02 -1081.077848 10.1209 BFGS: 722 15:56:04 -1081.705884 9.8471 BFGS: 723 15:56:04 -1082.379907 9.5173 BFGS: 724 15:56:06 -1083.090932 9.1117 BFGS: 725 15:56:08 -1083.835254 8.6349 BFGS: 726 15:56:09 -1084.607382 8.1087 BFGS: 727 15:56:11 -1085.404182 7.5146 BFGS: 728 15:56:12 -1086.223825 6.8738 BFGS: 729 15:56:14 -1087.066530 6.1853 BFGS: 730 15:56:15 -1087.934525 6.1210 BFGS: 731 15:56:18 -1088.830948 6.0570 BFGS: 732 15:56:19 -1089.767842 5.9847 BFGS: 733 15:56:20 -1090.760158 5.8980 BFGS: 734 15:56:22 -1091.835313 5.8043 BFGS: 735 15:56:23 -1093.038216 5.6924 BFGS: 736 15:56:24 -1094.440329 5.5533 BFGS: 737 15:56:26 -1096.153793 5.3837 BFGS: 738 15:56:26 -1098.346876 6.2735 BFGS: 739 15:56:27 -1101.285486 7.7890 BFGS: 740 15:56:29 -1105.340835 9.3811 BFGS: 741 15:56:30 -1109.833828 10.7634 BFGS: 742 15:56:30 -1114.753810 11.9695 BFGS: 743 15:56:32 -1120.081457 13.0295 BFGS: 744 15:56:32 -1125.777151 13.9715 BFGS: 745 15:56:33 -1131.806899 14.7977 BFGS: 746 15:56:35 -1138.127055 15.5322 BFGS: 747 15:56:36 -1144.689779 16.2014 BFGS: 748 15:56:38 -1151.461502 16.8120 BFGS: 749 15:56:40 -1158.399541 17.3949 BFGS: 750 15:56:42 -1165.462081 17.9758 BFGS: 751 15:56:44 -1172.599872 18.6192 BFGS: 752 15:56:46 -1179.673465 18.7841 BFGS: 753 15:56:48 -1186.511473 18.4092 BFGS: 754 15:56:49 -1192.994521 17.6744 BFGS: 755 15:56:52 -1199.002094 16.5664 BFGS: 756 15:56:52 -1204.525149 15.5239 BFGS: 757 15:56:53 -1209.463588 14.2507 BFGS: 758 15:56:55 -1213.872001 13.1830 BFGS: 759 15:56:56 -1217.584056 12.1657 BFGS: 760 15:56:58 -1220.627787 11.1102 BFGS: 761 15:56:59 -1222.817408 10.5182 BFGS: 762 15:57:01 -1224.165269 9.8900 BFGS: 763 15:57:02 -1224.621457 10.4367 BFGS: 764 15:57:04 -1224.799901 10.0377 BFGS: 765 15:57:06 -1224.987585 13.0435 BFGS: 766 15:57:07 -1225.092611 12.8019 BFGS: 767 15:57:09 -1225.157178 14.0086 BFGS: 768 15:57:11 -1225.189135 13.9442 BFGS: 769 15:57:13 -1225.215768 14.1683 BFGS: 770 15:57:15 -1225.223041 13.9622 BFGS: 771 15:57:17 -1225.227611 13.7225 BFGS: 772 15:57:18 -1225.230409 13.5567 BFGS: 773 15:57:19 -1225.233033 13.4513 BFGS: 774 15:57:21 -1225.234629 13.4749 BFGS: 775 15:57:23 -1225.235660 13.5728 BFGS: 776 15:57:25 -1225.236204 13.6750 BFGS: 777 15:57:27 -1225.236514 13.7663 BFGS: 778 15:57:29 -1225.236658 13.8147 BFGS: 779 15:57:31 -1225.236732 13.8493 BFGS: 780 15:57:32 -1225.236757 13.8549 BFGS: 781 15:57:34 -1225.236783 13.8593 BFGS: 782 15:57:35 -1225.236797 13.8582 BFGS: 783 15:57:37 -1225.236880 13.8502 BFGS: 784 15:57:38 -1225.237047 13.8387 BFGS: 785 15:57:40 -1225.237530 13.8160 BFGS: 786 15:57:41 -1225.238748 13.7781 BFGS: 787 15:57:42 -1225.241988 13.7103 BFGS: 788 15:57:43 -1225.250412 13.5884 BFGS: 789 15:57:45 -1225.272455 13.3581 BFGS: 790 15:57:47 -1225.329549 12.9046 BFGS: 791 15:57:49 -1225.474768 11.9773 BFGS: 792 15:57:51 -1225.825038 10.0787 BFGS: 793 15:57:53 -1226.560619 9.5544 BFGS: 794 15:57:55 -1227.670386 9.3271 BFGS: 795 15:57:57 -1228.609362 8.9091 BFGS: 796 15:57:58 -1228.963593 8.7934 BFGS: 797 15:58:00 -1228.996606 8.6591 BFGS: 798 15:58:01 -1229.001795 8.6199 BFGS: 799 15:58:02 -1229.011543 8.5503 BFGS: 800 15:58:04 -1229.021348 8.5051 BFGS: 801 15:58:06 -1229.059065 8.3808 BFGS: 802 15:58:06 -1229.143676 8.1669 BFGS: 803 15:58:07 -1229.370635 7.7000 BFGS: 804 15:58:09 -1229.654212 7.2455 BFGS: 805 15:58:11 -1229.995037 6.8049 BFGS: 806 15:58:13 -1230.379507 7.4268 BFGS: 807 15:58:15 -1230.794952 7.7736 BFGS: 808 15:58:17 -1231.229237 7.8939 BFGS: 809 15:58:18 -1231.671241 7.8259 BFGS: 810 15:58:20 -1232.109442 7.5992 BFGS: 811 15:58:22 -1232.535137 7.2423 BFGS: 812 15:58:23 -1232.939520 6.7753 BFGS: 813 15:58:24 -1233.316269 6.2144 BFGS: 814 15:58:26 -1233.658405 5.5732 BFGS: 815 15:58:27 -1233.960712 4.8642 BFGS: 816 15:58:28 -1234.219249 4.0973 BFGS: 817 15:58:30 -1234.429997 3.2797 BFGS: 818 15:58:32 -1234.592006 2.4240 BFGS: 819 15:58:32 -1234.702287 1.5194 BFGS: 820 15:58:34 -1234.759747 0.5980 BFGS: 821 15:58:36 -1234.768324 0.5519 BFGS: 822 15:58:38 -1234.768400 0.5459 BFGS: 823 15:58:40 -1234.768496 0.5431 BFGS: 824 15:58:40 -1234.768518 0.5479 BFGS: 825 15:58:42 -1234.768540 0.5664 BFGS: 826 15:58:43 -1234.768541 0.5680 BFGS: 827 15:58:43 -1234.768544 0.5719 BFGS: 828 15:58:45 -1234.768549 0.5769 BFGS: 829 15:58:47 -1234.768566 0.5862 BFGS: 830 15:58:49 -1234.768609 0.6008 BFGS: 831 15:58:51 -1234.768721 0.6248 BFGS: 832 15:58:51 -1234.769014 0.6631 BFGS: 833 15:58:52 -1234.769778 0.7239 BFGS: 834 15:58:53 -1234.771758 0.8181 BFGS: 835 15:58:54 -1234.776809 0.9575 BFGS: 836 15:58:56 -1234.789171 1.1819 BFGS: 837 15:58:57 -1234.816552 1.6410 BFGS: 838 15:59:00 -1234.864473 1.8839 BFGS: 839 15:59:01 -1234.914348 1.4429 BFGS: 840 15:59:03 -1234.935508 0.5668 BFGS: 841 15:59:04 -1234.939186 0.0770 BFGS: 842 15:59:06 -1234.939432 0.0081 BFGS: 843 15:59:08 -1234.939435 0.0020 BFGS: 844 15:59:10 -1234.939435 0.0002 BFGS: 845 15:59:12 -1234.939435 0.0000 BFGS: 846 15:59:14 -1234.939435 0.0000 BFGS: 847 15:59:15 -1234.939435 0.0000 BFGS: 848 15:59:17 -1234.939435 0.0000 BFGS: 849 15:59:20 -1234.939435 0.0000 BFGS: 850 15:59:21 -1234.939435 0.0000 BFGS: 851 15:59:24 -1234.939435 0.0000 Minimization converged after 851 steps. Maximum force component: 6.3336906608912006e-09 eV/Angstrom Maximum stress component: 8.058459601355781e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.26005690e-02 4.19349622e-01 2.84167994e-02] [9.27399431e-01 5.80650378e-01 5.28416799e-01] [8.06503778e-02 5.72600569e-01 2.78416799e-01] [9.19349622e-01 4.27399431e-01 7.78416799e-01] [4.27399431e-01 9.19349622e-01 2.21583201e-01] [5.72600569e-01 8.06503778e-02 7.21583201e-01] [4.19349622e-01 7.26005690e-02 9.71583201e-01] [5.80650378e-01 9.27399431e-01 4.71583201e-01] [9.19349622e-01 4.27399431e-01 1.11750133e-01] [8.06503778e-02 5.72600569e-01 6.11750133e-01] [7.26005690e-02 4.19349622e-01 3.61750133e-01] [9.27399431e-01 5.80650378e-01 8.61750133e-01] [5.80650378e-01 9.27399431e-01 1.38249867e-01] [4.19349622e-01 7.26005690e-02 6.38249867e-01] [4.27399431e-01 9.19349622e-01 8.88249867e-01] [5.72600569e-01 8.06503778e-02 3.88249867e-01] [8.06503778e-02 5.72600569e-01 9.45083466e-01] [9.19349622e-01 4.27399431e-01 4.45083466e-01] [9.27399431e-01 5.80650378e-01 1.95083466e-01] [7.26005690e-02 4.19349622e-01 6.95083466e-01] [4.19349622e-01 7.26005690e-02 3.04916534e-01] [5.80650378e-01 9.27399431e-01 8.04916534e-01] [5.72600569e-01 8.06503778e-02 5.49165339e-02] [4.27399431e-01 9.19349622e-01 5.54916534e-01] [5.72273504e-01 5.72273504e-01 6.58006140e-30] [4.27726496e-01 4.27726496e-01 5.00000000e-01] [9.27726496e-01 7.22735043e-02 2.50000000e-01] [7.22735043e-02 9.27726496e-01 7.50000000e-01] [4.27726496e-01 4.27726496e-01 1.66666667e-01] [5.72273504e-01 5.72273504e-01 6.66666667e-01] [7.22735043e-02 9.27726496e-01 4.16666667e-01] [9.27726496e-01 7.22735043e-02 9.16666667e-01] [7.22735043e-02 9.27726496e-01 8.33333333e-02] [9.27726496e-01 7.22735043e-02 5.83333333e-01] [4.27726496e-01 4.27726496e-01 8.33333333e-01] [5.72273504e-01 5.72273504e-01 3.33333333e-01]] cellpar = Cell([[1.7661342710021581, -6.398435951041684e-35, -1.6618153238650528e-35], [-1.0019945184775424e-34, 1.7661342710022876, 1.3613719052863603e-17], [-4.0504810359334513e-35, 1.8703602410013905e-17, 6.889730565318672]]) forces = [[-2.48261655e-09 -2.40682186e-09 1.75326142e-09] [ 2.48261655e-09 2.40682186e-09 1.75326142e-09] [ 2.40682186e-09 -2.48261655e-09 1.75326142e-09] [-2.40682186e-09 2.48261655e-09 1.75326142e-09] [ 2.48261655e-09 -2.40682186e-09 -1.75326142e-09] [-2.48261655e-09 2.40682186e-09 -1.75326142e-09] [-2.40682186e-09 -2.48261655e-09 -1.75326142e-09] [ 2.40682186e-09 2.48261655e-09 -1.75326142e-09] [ 1.34082421e-09 1.00317737e-09 -1.36869234e-09] [-1.34082421e-09 -1.00317737e-09 -1.36869234e-09] [-1.00317737e-09 1.34082421e-09 -1.36869234e-09] [ 1.00317737e-09 -1.34082421e-09 -1.36869234e-09] [-1.34082421e-09 1.00317737e-09 1.36869234e-09] [ 1.34082421e-09 -1.00317737e-09 1.36869234e-09] [ 1.00317737e-09 1.34082421e-09 1.36869234e-09] [-1.00317737e-09 -1.34082421e-09 1.36869234e-09] [-3.81236776e-10 1.07028490e-09 5.65428897e-10] [ 3.81236776e-10 -1.07028490e-09 5.65428897e-10] [-1.07028490e-09 -3.81236776e-10 5.65428897e-10] [ 1.07028490e-09 3.81236776e-10 5.65428897e-10] [ 3.81236776e-10 1.07028490e-09 -5.65428897e-10] [-3.81236776e-10 -1.07028490e-09 -5.65428897e-10] [ 1.07028490e-09 -3.81236776e-10 -5.65428897e-10] [-1.07028490e-09 3.81236776e-10 -5.65428897e-10] [ 6.33369066e-09 6.33369066e-09 5.02127346e-26] [-6.33369066e-09 -6.33369066e-09 -5.02127346e-26] [-6.33369066e-09 6.33369066e-09 4.69951915e-26] [ 6.33369066e-09 -6.33369066e-09 -4.87344040e-26] [ 1.44719365e-09 -7.77701050e-10 -7.30135121e-11] [-1.44719365e-09 7.77701050e-10 -7.30135121e-11] [ 7.77701050e-10 1.44719365e-09 -7.30135121e-11] [-7.77701050e-10 -1.44719365e-09 -7.30135121e-11] [-1.44719365e-09 -7.77701050e-10 7.30135121e-11] [ 1.44719365e-09 7.77701050e-10 7.30135121e-11] [-7.77701050e-10 1.44719365e-09 7.30135121e-11] [ 7.77701050e-10 -1.44719365e-09 7.30135121e-11]] stress = [-4.24678056e-10 -4.24678056e-10 -8.05845960e-10 -3.02318896e-26 6.95996891e-44 7.18471781e-60] energy per atom = -34.303873184842345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_92_3b_ab, while relaxed is A2B_tP12_96_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.