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 11:25:32 -122.712891 9.6404 BFGS: 1 11:25:32 -119.065300 21.8239 BFGS: 2 11:25:33 -125.922534 4.4322 BFGS: 3 11:25:33 -126.312845 4.6439 BFGS: 4 11:25:33 -120.919983 32.3777 BFGS: 5 11:25:33 -126.065548 4.8961 BFGS: 6 11:25:34 -119.152718 18.5788 BFGS: 7 11:25:34 -126.432946 3.3323 BFGS: 8 11:25:34 -126.516330 3.9119 BFGS: 9 11:25:34 -126.719787 0.9540 BFGS: 10 11:25:34 -126.778277 0.9329 BFGS: 11 11:25:34 -126.915444 1.1155 BFGS: 12 11:25:34 -127.047708 1.7779 BFGS: 13 11:25:34 -127.180636 2.2808 BFGS: 14 11:25:34 -127.315439 2.6824 BFGS: 15 11:25:35 -127.452096 3.0213 BFGS: 16 11:25:35 -127.589974 3.3323 BFGS: 17 11:25:35 -127.729294 3.6094 BFGS: 18 11:25:35 -127.870917 3.8562 BFGS: 19 11:25:35 -128.015940 4.0609 BFGS: 20 11:25:35 -128.166091 4.2321 BFGS: 21 11:25:35 -128.323369 4.3086 BFGS: 22 11:25:35 -128.490799 4.3230 BFGS: 23 11:25:35 -128.673112 4.2081 BFGS: 24 11:25:35 -128.877177 3.9092 BFGS: 25 11:25:35 -129.112377 3.3704 BFGS: 26 11:25:35 -129.388090 2.5548 BFGS: 27 11:25:35 -129.716728 1.5414 BFGS: 28 11:25:35 -130.138847 1.3453 BFGS: 29 11:25:35 -130.755627 1.5072 BFGS: 30 11:25:35 -131.654841 1.7081 BFGS: 31 11:25:35 -132.922671 2.1250 BFGS: 32 11:25:35 -134.686417 2.7110 BFGS: 33 11:25:35 -136.985200 3.2356 BFGS: 34 11:25:35 -139.852319 4.0060 BFGS: 35 11:25:35 -143.371519 4.8613 BFGS: 36 11:25:35 -147.649575 5.8335 BFGS: 37 11:25:36 -152.823479 6.9683 BFGS: 38 11:25:36 -159.044618 8.3347 BFGS: 39 11:25:36 -166.409504 10.0276 BFGS: 40 11:25:36 -174.893604 12.2688 BFGS: 41 11:25:36 -184.277296 15.6768 BFGS: 42 11:25:36 -191.036818 17.0708 BFGS: 43 11:25:36 -199.575281 20.8322 BFGS: 44 11:25:36 -208.063389 24.1766 BFGS: 45 11:25:36 -214.803673 16.8025 BFGS: 46 11:25:37 -216.747126 11.9680 BFGS: 47 11:25:37 -218.463415 10.0266 BFGS: 48 11:25:37 -220.070278 9.6953 BFGS: 49 11:25:37 -221.294889 10.3593 BFGS: 50 11:25:37 -222.216105 11.6381 BFGS: 51 11:25:37 -222.930133 11.1019 BFGS: 52 11:25:38 -223.550332 13.3419 BFGS: 53 11:25:38 -224.083344 12.7312 BFGS: 54 11:25:38 -224.580679 14.1623 BFGS: 55 11:25:38 -225.051746 14.9116 BFGS: 56 11:25:38 -225.516426 16.2556 BFGS: 57 11:25:39 -225.981630 17.4985 BFGS: 58 11:25:39 -226.456035 18.9960 BFGS: 59 11:25:39 -226.945127 20.4481 BFGS: 60 11:25:39 -227.455468 22.0264 BFGS: 61 11:25:39 -227.987947 23.5447 BFGS: 62 11:25:39 -228.544508 25.1032 BFGS: 63 11:25:40 -229.123561 26.5503 BFGS: 64 11:25:40 -229.721655 28.0007 BFGS: 65 11:25:40 -230.328453 29.3291 BFGS: 66 11:25:40 -230.937862 30.6091 BFGS: 67 11:25:40 -231.563317 31.4146 BFGS: 68 11:25:40 -232.457689 32.9088 BFGS: 69 11:25:41 -233.875655 33.7774 BFGS: 70 11:25:41 -236.796114 32.4456 BFGS: 71 11:25:41 -240.536465 28.8441 BFGS: 72 11:25:41 -243.507758 22.7152 BFGS: 73 11:25:41 -248.261025 25.8136 BFGS: 74 11:25:41 -253.741533 25.5174 BFGS: 75 11:25:42 -259.833545 22.5757 BFGS: 76 11:25:42 -266.059755 18.3993 BFGS: 77 11:25:42 -271.552734 14.3228 BFGS: 78 11:25:42 -275.297668 11.1324 BFGS: 79 11:25:42 -277.107265 8.6226 BFGS: 80 11:25:43 -277.196478 14.6669 BFGS: 81 11:25:43 -278.133030 6.9050 BFGS: 82 11:25:43 -278.845766 5.3063 BFGS: 83 11:25:43 -279.451249 6.1649 BFGS: 84 11:25:43 -280.049031 7.3714 BFGS: 85 11:25:43 -280.691102 8.5651 BFGS: 86 11:25:44 -281.411486 9.6546 BFGS: 87 11:25:44 -282.230489 11.1553 BFGS: 88 11:25:44 -283.156558 14.1876 BFGS: 89 11:25:44 -284.177553 17.3455 BFGS: 90 11:25:44 -285.279254 20.5630 BFGS: 91 11:25:45 -286.435333 23.7831 BFGS: 92 11:25:45 -287.611123 26.9535 BFGS: 93 11:25:45 -288.777367 29.9684 BFGS: 94 11:25:45 -289.879744 32.6074 BFGS: 95 11:25:45 -290.837102 34.6883 BFGS: 96 11:25:45 -291.608532 35.9392 BFGS: 97 11:25:46 -292.633105 35.9622 BFGS: 98 11:25:46 -294.163415 34.9649 BFGS: 99 11:25:46 -295.907024 33.3866 BFGS: 100 11:25:46 -297.538527 31.7302 BFGS: 101 11:25:46 -299.090247 30.1559 BFGS: 102 11:25:46 -300.631116 28.6453 BFGS: 103 11:25:47 -302.181714 27.1382 BFGS: 104 11:25:47 -303.964548 25.4381 BFGS: 105 11:25:47 -306.184407 23.5366 BFGS: 106 11:25:47 -308.880986 21.6473 BFGS: 107 11:25:47 -312.258084 20.2025 BFGS: 108 11:25:47 -316.678332 21.8407 BFGS: 109 11:25:47 -322.787023 24.2963 BFGS: 110 11:25:48 -331.860012 28.1314 BFGS: 111 11:25:48 -346.590264 33.6433 BFGS: 112 11:25:48 -363.878150 27.7574 BFGS: 113 11:25:48 -339.640593 195.7968 BFGS: 114 11:25:48 -371.347777 22.4600 BFGS: 115 11:25:49 -375.205635 22.6773 BFGS: 116 11:25:49 -380.144716 23.4026 BFGS: 117 11:25:49 -384.112242 24.6488 BFGS: 118 11:25:49 -386.724302 26.3561 BFGS: 119 11:25:49 -387.674613 26.5284 BFGS: 120 11:25:50 -388.353207 25.3716 BFGS: 121 11:25:50 -388.969891 24.4052 BFGS: 122 11:25:50 -389.640211 23.2608 BFGS: 123 11:25:51 -390.344410 22.2485 BFGS: 124 11:25:51 -391.102368 21.2660 BFGS: 125 11:25:51 -391.885328 20.2883 BFGS: 126 11:25:51 -392.569017 19.1750 BFGS: 127 11:25:52 -393.979168 17.3809 BFGS: 128 11:25:52 -395.373467 15.6796 BFGS: 129 11:25:52 -396.754196 14.3883 BFGS: 130 11:25:52 -398.105037 13.2364 BFGS: 131 11:25:53 -399.413740 12.0877 BFGS: 132 11:25:53 -400.670035 11.2353 BFGS: 133 11:25:53 -401.867554 11.5313 BFGS: 134 11:25:53 -403.003051 13.9584 BFGS: 135 11:25:53 -404.076205 16.3664 BFGS: 136 11:25:54 -405.088937 18.7208 BFGS: 137 11:25:54 -406.044720 20.9989 BFGS: 138 11:25:54 -406.947899 23.1862 BFGS: 139 11:25:55 -407.803147 25.2732 BFGS: 140 11:25:55 -408.615560 27.2543 BFGS: 141 11:25:55 -409.381726 29.1467 BFGS: 142 11:25:55 -410.128400 30.8895 BFGS: 143 11:25:55 -410.826346 32.5682 BFGS: 144 11:25:56 -411.513661 34.0852 BFGS: 145 11:25:56 -412.153660 35.5691 BFGS: 146 11:25:56 -412.789694 36.8294 BFGS: 147 11:25:56 -413.376295 38.1122 BFGS: 148 11:25:56 -413.974266 39.1214 BFGS: 149 11:25:56 -414.514348 40.2439 BFGS: 150 11:25:57 -415.083555 40.9670 BFGS: 151 11:25:57 -415.582116 41.9541 BFGS: 152 11:25:57 -416.110743 42.5083 BFGS: 153 11:25:57 -416.585759 43.2660 BFGS: 154 11:25:57 -417.074330 43.7093 BFGS: 155 11:25:57 -417.529852 44.2431 BFGS: 156 11:25:58 -417.987652 44.5728 BFGS: 157 11:25:58 -418.425147 44.9229 BFGS: 158 11:25:58 -418.860243 45.1375 BFGS: 159 11:25:58 -419.282110 45.3401 BFGS: 160 11:25:58 -419.700198 45.4478 BFGS: 161 11:25:59 -420.109147 45.5308 BFGS: 162 11:25:59 -420.514209 45.5443 BFGS: 163 11:25:59 -420.912605 45.5298 BFGS: 164 11:25:59 -421.307377 45.4624 BFGS: 165 11:25:59 -421.696999 45.3678 BFGS: 166 11:25:59 -422.083278 45.2320 BFGS: 167 11:26:00 -422.465314 45.0716 BFGS: 168 11:26:00 -422.844189 44.8786 BFGS: 169 11:26:00 -423.219326 44.6644 BFGS: 170 11:26:00 -423.591370 44.4242 BFGS: 171 11:26:00 -423.959922 44.1663 BFGS: 172 11:26:00 -424.325357 43.8879 BFGS: 173 11:26:01 -424.687384 43.5952 BFGS: 174 11:26:01 -425.046218 43.2865 BFGS: 175 11:26:01 -425.401640 42.9670 BFGS: 176 11:26:01 -425.753781 42.6353 BFGS: 177 11:26:01 -426.102475 42.2960 BFGS: 178 11:26:01 -426.447816 41.9478 BFGS: 179 11:26:01 -426.789685 41.5953 BFGS: 180 11:26:02 -427.128173 41.2365 BFGS: 181 11:26:02 -427.463199 40.8765 BFGS: 182 11:26:02 -427.794875 40.7217 BFGS: 183 11:26:02 -428.123147 40.6412 BFGS: 184 11:26:02 -428.448167 40.5576 BFGS: 185 11:26:02 -428.769892 40.4699 BFGS: 186 11:26:03 -429.088530 40.3812 BFGS: 187 11:26:03 -429.404032 40.2893 BFGS: 188 11:26:03 -429.716677 40.1985 BFGS: 189 11:26:03 -430.026379 40.1050 BFGS: 190 11:26:03 -430.333515 40.0145 BFGS: 191 11:26:04 -430.637927 39.9212 BFGS: 192 11:26:04 -430.940117 39.8331 BFGS: 193 11:26:04 -431.239808 39.7416 BFGS: 194 11:26:04 -431.537678 39.6577 BFGS: 195 11:26:04 -431.833823 39.5779 BFGS: 196 11:26:05 -432.127030 39.5103 BFGS: 197 11:26:05 -432.419672 39.4237 BFGS: 198 11:26:05 -432.710611 39.3553 BFGS: 199 11:26:05 -433.000606 39.2748 BFGS: 200 11:26:06 -433.289708 39.1990 BFGS: 201 11:26:06 -433.577293 39.1406 BFGS: 202 11:26:06 -433.866157 39.0576 BFGS: 203 11:26:06 -434.152611 39.0004 BFGS: 204 11:26:06 -434.439733 38.9375 BFGS: 205 11:26:06 -434.726904 38.8724 BFGS: 206 11:26:07 -435.015290 38.8027 BFGS: 207 11:26:07 -435.304642 38.7249 BFGS: 208 11:26:07 -435.595935 38.6460 BFGS: 209 11:26:07 -435.890086 38.5519 BFGS: 210 11:26:07 -436.186211 38.4647 BFGS: 211 11:26:07 -436.485293 38.3572 BFGS: 212 11:26:07 -436.787563 38.2603 BFGS: 213 11:26:07 -437.094693 38.1225 BFGS: 214 11:26:07 -437.404003 38.0205 BFGS: 215 11:26:07 -437.717938 37.8681 BFGS: 216 11:26:07 -438.035433 37.7681 BFGS: 217 11:26:08 -438.358027 37.5383 BFGS: 218 11:26:08 -438.680218 37.1510 BFGS: 219 11:26:08 -439.014934 37.0181 BFGS: 220 11:26:08 -439.349701 36.8698 BFGS: 221 11:26:08 -439.694671 36.6831 BFGS: 222 11:26:08 -440.041063 36.5323 BFGS: 223 11:26:08 -440.394859 36.3538 BFGS: 224 11:26:08 -440.752742 36.1857 BFGS: 225 11:26:08 -441.116874 36.0058 BFGS: 226 11:26:08 -441.486174 35.8274 BFGS: 227 11:26:08 -441.861429 35.6433 BFGS: 228 11:26:09 -442.242336 35.4580 BFGS: 229 11:26:09 -442.629200 35.2694 BFGS: 230 11:26:09 -443.021966 35.0791 BFGS: 231 11:26:09 -443.420765 34.8866 BFGS: 232 11:26:09 -443.825612 34.6925 BFGS: 233 11:26:09 -444.236571 34.4968 BFGS: 234 11:26:09 -444.653664 34.2999 BFGS: 235 11:26:09 -445.077029 34.1032 BFGS: 236 11:26:09 -445.506248 33.9116 BFGS: 237 11:26:09 -445.942199 33.7111 BFGS: 238 11:26:09 -446.384109 33.5124 BFGS: 239 11:26:10 -446.832258 33.3119 BFGS: 240 11:26:10 -447.286452 33.1118 BFGS: 241 11:26:10 -447.746719 32.9113 BFGS: 242 11:26:10 -448.212956 32.7109 BFGS: 243 11:26:10 -448.685104 32.5107 BFGS: 244 11:26:10 -449.163058 32.3108 BFGS: 245 11:26:10 -449.646766 32.1113 BFGS: 246 11:26:10 -450.135246 31.9275 BFGS: 247 11:26:10 -450.630713 31.7242 BFGS: 248 11:26:10 -451.130715 31.5293 BFGS: 249 11:26:10 -451.636187 31.3214 BFGS: 250 11:26:10 -452.147186 31.1221 BFGS: 251 11:26:10 -452.662222 30.9283 BFGS: 252 11:26:10 -453.181887 30.7324 BFGS: 253 11:26:10 -453.705420 30.5385 BFGS: 254 11:26:10 -454.232719 30.3448 BFGS: 255 11:26:10 -454.763315 30.1522 BFGS: 256 11:26:10 -455.296875 29.9602 BFGS: 257 11:26:10 -455.832950 29.7690 BFGS: 258 11:26:10 -456.371094 29.5785 BFGS: 259 11:26:11 -456.910806 29.3888 BFGS: 260 11:26:11 -457.451557 29.1998 BFGS: 261 11:26:11 -457.992891 29.0116 BFGS: 262 11:26:11 -458.533697 28.8326 BFGS: 263 11:26:11 -459.074385 28.6435 BFGS: 264 11:26:11 -459.613104 28.4605 BFGS: 265 11:26:11 -460.150250 28.2716 BFGS: 266 11:26:11 -460.685185 28.0788 BFGS: 267 11:26:11 -461.217623 27.8793 BFGS: 268 11:26:11 -461.747000 27.6728 BFGS: 269 11:26:11 -462.273094 27.4578 BFGS: 270 11:26:11 -462.794696 27.2417 BFGS: 271 11:26:11 -463.312084 27.0070 BFGS: 272 11:26:11 -463.823847 26.7636 BFGS: 273 11:26:11 -464.329580 26.5062 BFGS: 274 11:26:11 -464.828356 26.2365 BFGS: 275 11:26:11 -465.319479 25.9524 BFGS: 276 11:26:11 -465.802078 25.6540 BFGS: 277 11:26:11 -466.275328 25.3400 BFGS: 278 11:26:11 -466.738336 25.0101 BFGS: 279 11:26:12 -467.190210 24.6635 BFGS: 280 11:26:12 -467.630031 24.2997 BFGS: 281 11:26:12 -468.056878 23.9183 BFGS: 282 11:26:12 -468.469827 23.5189 BFGS: 283 11:26:12 -468.867967 23.1014 BFGS: 284 11:26:12 -469.250417 22.6658 BFGS: 285 11:26:12 -469.616338 22.2121 BFGS: 286 11:26:12 -469.964962 21.7408 BFGS: 287 11:26:12 -470.295619 21.2526 BFGS: 288 11:26:12 -470.607780 20.7486 BFGS: 289 11:26:12 -470.901112 20.2304 BFGS: 290 11:26:13 -471.175546 19.7002 BFGS: 291 11:26:13 -471.431748 19.1607 BFGS: 292 11:26:13 -471.669949 18.6236 BFGS: 293 11:26:13 -471.892091 18.0754 BFGS: 294 11:26:13 -472.100209 17.5425 BFGS: 295 11:26:14 -472.298326 17.0168 BFGS: 296 11:26:14 -472.491569 16.5267 BFGS: 297 11:26:14 -472.687634 16.0711 BFGS: 298 11:26:14 -472.894962 15.7159 BFGS: 299 11:26:14 -473.126481 15.3657 BFGS: 300 11:26:14 -473.390990 15.2001 BFGS: 301 11:26:14 -473.702494 15.0785 BFGS: 302 11:26:15 -474.066599 15.1710 BFGS: 303 11:26:15 -474.494259 15.3411 BFGS: 304 11:26:15 -474.981436 15.7195 BFGS: 305 11:26:15 -475.537647 16.1528 BFGS: 306 11:26:15 -476.155803 16.7697 BFGS: 307 11:26:16 -476.839662 17.4271 BFGS: 308 11:26:16 -477.580033 18.2199 BFGS: 309 11:26:16 -478.379192 19.0307 BFGS: 310 11:26:16 -479.222784 19.9459 BFGS: 311 11:26:16 -480.119811 20.8534 BFGS: 312 11:26:17 -481.060587 21.8322 BFGS: 313 11:26:17 -482.048654 22.7946 BFGS: 314 11:26:17 -483.077264 23.7984 BFGS: 315 11:26:17 -484.150012 24.7745 BFGS: 316 11:26:18 -485.262334 25.7650 BFGS: 317 11:26:18 -486.418141 26.7122 BFGS: 318 11:26:18 -487.615178 27.6462 BFGS: 319 11:26:18 -488.858852 28.5170 BFGS: 320 11:26:18 -490.152681 29.3491 BFGS: 321 11:26:19 -491.499462 30.1192 BFGS: 322 11:26:19 -492.921218 30.8289 BFGS: 323 11:26:19 -494.445902 31.5609 BFGS: 324 11:26:19 -496.131084 32.4852 BFGS: 325 11:26:19 -498.142657 34.0560 BFGS: 326 11:26:20 -500.861965 37.6424 BFGS: 327 11:26:20 -503.593017 43.0358 BFGS: 328 11:26:20 -506.163313 49.3503 BFGS: 329 11:26:20 -508.084970 48.6244 BFGS: 330 11:26:21 -509.062335 46.1038 BFGS: 331 11:26:21 -510.284342 46.9048 BFGS: 332 11:26:21 -511.570769 46.5534 BFGS: 333 11:26:21 -513.021370 46.9420 BFGS: 334 11:26:21 -514.556127 46.8563 BFGS: 335 11:26:22 -516.195766 46.8563 BFGS: 336 11:26:22 -517.900742 46.6012 BFGS: 337 11:26:22 -519.661998 46.2301 BFGS: 338 11:26:22 -521.461544 46.4500 BFGS: 339 11:26:22 -523.288726 47.8426 BFGS: 340 11:26:23 -525.129112 49.1779 BFGS: 341 11:26:23 -526.978629 50.3987 BFGS: 342 11:26:23 -528.825539 51.4309 BFGS: 343 11:26:23 -530.658603 52.1768 BFGS: 344 11:26:23 -532.464217 52.5828 BFGS: 345 11:26:23 -534.228780 52.5264 BFGS: 346 11:26:23 -535.936923 52.0198 BFGS: 347 11:26:23 -537.596215 50.7784 BFGS: 348 11:26:23 -539.132806 49.3093 BFGS: 349 11:26:23 -540.609906 46.1623 BFGS: 350 11:26:23 -542.009775 45.6963 BFGS: 351 11:26:23 -543.614283 48.4827 BFGS: 352 11:26:23 -545.806489 50.8620 BFGS: 353 11:26:23 -548.904434 51.1723 BFGS: 354 11:26:23 -553.086281 48.6590 BFGS: 355 11:26:23 -558.027146 40.2366 BFGS: 356 11:26:24 -563.887673 27.0481 BFGS: 357 11:26:24 -571.581564 27.3935 BFGS: 358 11:26:24 -577.217641 20.9360 BFGS: 359 11:26:24 -578.711441 19.9949 BFGS: 360 11:26:24 -580.699958 21.0222 BFGS: 361 11:26:24 -582.342914 20.6548 BFGS: 362 11:26:24 -583.944349 19.7696 BFGS: 363 11:26:25 -585.495295 18.3145 BFGS: 364 11:26:25 -586.898602 15.9866 BFGS: 365 11:26:25 -588.034481 11.8860 BFGS: 366 11:26:25 -588.704823 6.3920 BFGS: 367 11:26:25 -588.983300 3.6360 BFGS: 368 11:26:25 -589.159878 3.4361 BFGS: 369 11:26:25 -589.255120 3.9945 BFGS: 370 11:26:26 -589.326277 3.6136 BFGS: 371 11:26:26 -589.380618 2.2109 BFGS: 372 11:26:26 -589.402419 1.3091 BFGS: 373 11:26:26 -589.409617 0.9483 BFGS: 374 11:26:26 -589.413624 0.8145 BFGS: 375 11:26:26 -589.415282 0.7764 BFGS: 376 11:26:26 -589.416142 0.7392 BFGS: 377 11:26:27 -589.416652 0.7694 BFGS: 378 11:26:27 -589.417404 0.8298 BFGS: 379 11:26:27 -589.418780 0.9088 BFGS: 380 11:26:27 -589.421591 0.9847 BFGS: 381 11:26:27 -589.426803 0.9877 BFGS: 382 11:26:27 -589.434449 0.7937 BFGS: 383 11:26:27 -589.441193 0.5563 BFGS: 384 11:26:28 -589.443834 0.2518 BFGS: 385 11:26:28 -589.444239 0.0756 BFGS: 386 11:26:28 -589.444270 0.0192 BFGS: 387 11:26:28 -589.444272 0.0044 BFGS: 388 11:26:28 -589.444272 0.0006 BFGS: 389 11:26:28 -589.444272 0.0002 BFGS: 390 11:26:28 -589.444272 0.0001 BFGS: 391 11:26:28 -589.444272 0.0000 BFGS: 392 11:26:29 -589.444272 0.0000 BFGS: 393 11:26:29 -589.444272 0.0000 BFGS: 394 11:26:29 -589.444272 0.0000 BFGS: 395 11:26:29 -589.444272 0.0000 BFGS: 396 11:26:29 -589.444272 0.0000 BFGS: 397 11:26:29 -589.444272 0.0000 Minimization converged after 397 steps. Maximum force component: 8.386813098894044e-09 eV/Angstrom Maximum stress component: 8.400345243506528e-11 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 = [[7.94872899e-01 9.08834775e-32 6.04587448e-01] [1.00000000e+00 7.94872899e-01 6.04587448e-01] [2.05127101e-01 2.05127101e-01 6.04587448e-01] [2.05127101e-01 1.19384376e-31 1.04587448e-01] [1.00000000e+00 2.05127101e-01 1.04587448e-01] [7.94872899e-01 7.94872899e-01 1.04587448e-01] [8.47690780e-01 4.46704986e-32 5.00160984e-01] [1.00000000e+00 8.47690780e-01 5.00160984e-01] [1.52309220e-01 1.52309220e-01 5.00160984e-01] [1.52309220e-01 6.59826282e-32 1.60983594e-04] [1.00000000e+00 1.52309220e-01 1.60983594e-04] [8.47690780e-01 8.47690780e-01 1.60983594e-04] [9.49318837e-01 1.18523131e-01 8.85556200e-01] [8.81476869e-01 8.30795706e-01 8.85556200e-01] [1.69204294e-01 5.06811628e-02 8.85556200e-01] [5.06811628e-02 8.81476869e-01 3.85556200e-01] [1.18523131e-01 1.69204294e-01 3.85556200e-01] [8.30795706e-01 9.49318837e-01 3.85556200e-01] [8.81476869e-01 5.06811628e-02 3.85556200e-01] [1.69204294e-01 1.18523131e-01 3.85556200e-01] [9.49318837e-01 8.30795706e-01 3.85556200e-01] [1.18523131e-01 9.49318837e-01 8.85556200e-01] [8.30795706e-01 8.81476869e-01 8.85556200e-01] [5.06811628e-02 1.69204294e-01 8.85556200e-01] [8.92577086e-01 7.69840858e-33 7.49413008e-01] [1.00000000e+00 8.92577086e-01 7.49413008e-01] [1.07422914e-01 1.07422914e-01 7.49413008e-01] [1.07422914e-01 1.13478573e-31 2.49413008e-01] [1.00000000e+00 1.07422914e-01 2.49413008e-01] [8.92577086e-01 8.92577086e-01 2.49413008e-01] [1.08859640e-01 0.00000000e+00 5.24726159e-01] [1.00000000e+00 1.08859640e-01 5.24726159e-01] [8.91140360e-01 8.91140360e-01 5.24726159e-01] [8.91140360e-01 1.79666663e-32 2.47261593e-02] [1.00000000e+00 8.91140360e-01 2.47261593e-02] [1.08859640e-01 1.08859640e-01 2.47261593e-02]] cellpar = Cell([[6.929523126838985, 2.7639389333048383e-17, -1.258272812311532e-35], [-3.4647615634194926, 6.001143063954339, 1.747187647748255e-35], [-5.045127793555524e-36, 3.078066292691639e-35, 4.637946437719436]]) forces = [[-2.91602717e-10 -1.18203521e-27 8.38681310e-09] [ 1.45801359e-10 -2.52535361e-10 8.38681310e-09] [ 1.45801359e-10 2.52535361e-10 8.38681310e-09] [ 2.91602717e-10 1.17572312e-27 8.38681310e-09] [-1.45801359e-10 2.52535361e-10 8.38681310e-09] [-1.45801359e-10 -2.52535361e-10 8.38681310e-09] [ 8.11601221e-09 3.24728634e-26 -3.59703740e-09] [-4.05800611e-09 7.02867276e-09 -3.59703740e-09] [-4.05800611e-09 -7.02867276e-09 -3.59703740e-09] [-8.11601221e-09 -3.27758437e-26 -3.59703740e-09] [ 4.05800611e-09 -7.02867276e-09 -3.59703740e-09] [ 4.05800611e-09 7.02867276e-09 -3.59703740e-09] [ 6.95769561e-09 3.89893377e-09 -1.61407465e-09] [-6.85542350e-09 4.07607426e-09 -1.61407465e-09] [-1.02272108e-10 -7.97500803e-09 -1.61407465e-09] [-6.95769561e-09 -3.89893377e-09 -1.61407465e-09] [ 6.85542350e-09 -4.07607426e-09 -1.61407465e-09] [ 1.02272108e-10 7.97500803e-09 -1.61407465e-09] [ 1.02272108e-10 -7.97500803e-09 -1.61407465e-09] [-6.95769561e-09 3.89893377e-09 -1.61407465e-09] [ 6.85542350e-09 4.07607426e-09 -1.61407465e-09] [-1.02272108e-10 7.97500803e-09 -1.61407465e-09] [ 6.95769561e-09 -3.89893377e-09 -1.61407465e-09] [-6.85542350e-09 -4.07607426e-09 -1.61407465e-09] [-5.39130309e-09 -2.15292281e-26 2.09219658e-09] [ 2.69565154e-09 -4.66900543e-09 2.09219658e-09] [ 2.69565154e-09 4.66900543e-09 2.09219658e-09] [ 5.39130309e-09 2.15039798e-26 2.09219658e-09] [-2.69565154e-09 4.66900543e-09 2.09219658e-09] [-2.69565154e-09 -4.66900543e-09 2.09219658e-09] [ 7.30390842e-09 2.91326783e-26 -3.65381923e-09] [-3.65195421e-09 6.32537023e-09 -3.65381923e-09] [-3.65195421e-09 -6.32537023e-09 -3.65381923e-09] [-7.30390842e-09 -2.91074300e-26 -3.65381923e-09] [ 3.65195421e-09 -6.32537023e-09 -3.65381923e-09] [ 3.65195421e-09 6.32537023e-09 -3.65381923e-09]] stress = [5.72954817e-11 5.72954817e-11 8.40034524e-11 2.45636453e-31 1.63636468e-31 1.54743291e-26] energy per atom = -16.373452012598207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0