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 09:12:57 -122.712891 9.640378 BFGS: 1 09:12:57 -119.065300 21.823879 BFGS: 2 09:12:57 -125.922534 4.432226 BFGS: 3 09:12:57 -126.312845 4.643850 BFGS: 4 09:12:57 -120.919983 32.377689 BFGS: 5 09:12:57 -126.065548 4.896141 BFGS: 6 09:12:57 -119.152718 18.578816 BFGS: 7 09:12:57 -126.432946 3.332344 BFGS: 8 09:12:58 -126.516330 3.911894 BFGS: 9 09:12:58 -126.719787 0.954034 BFGS: 10 09:12:58 -126.778277 0.932882 BFGS: 11 09:12:58 -126.915444 1.115464 BFGS: 12 09:12:58 -127.047708 1.777896 BFGS: 13 09:12:58 -127.180636 2.280789 BFGS: 14 09:12:58 -127.315439 2.682403 BFGS: 15 09:12:58 -127.452096 3.021255 BFGS: 16 09:12:58 -127.589974 3.332260 BFGS: 17 09:12:58 -127.729294 3.609399 BFGS: 18 09:12:58 -127.870917 3.856170 BFGS: 19 09:12:58 -128.015940 4.060856 BFGS: 20 09:12:58 -128.166091 4.232139 BFGS: 21 09:12:58 -128.323369 4.308578 BFGS: 22 09:12:58 -128.490799 4.323027 BFGS: 23 09:12:58 -128.673112 4.208070 BFGS: 24 09:12:58 -128.877177 3.909237 BFGS: 25 09:12:58 -129.112377 3.370369 BFGS: 26 09:12:58 -129.388090 2.554849 BFGS: 27 09:12:58 -129.716728 1.541408 BFGS: 28 09:12:58 -130.138847 1.345332 BFGS: 29 09:12:58 -130.755627 1.507241 BFGS: 30 09:12:58 -131.654841 1.708053 BFGS: 31 09:12:59 -132.922671 2.125010 BFGS: 32 09:12:59 -134.686417 2.711003 BFGS: 33 09:12:59 -136.985200 3.235641 BFGS: 34 09:12:59 -139.852319 4.006014 BFGS: 35 09:12:59 -143.371519 4.861303 BFGS: 36 09:12:59 -147.649575 5.833480 BFGS: 37 09:12:59 -152.823479 6.968320 BFGS: 38 09:12:59 -159.044618 8.334713 BFGS: 39 09:12:59 -166.409504 10.027630 BFGS: 40 09:12:59 -174.893604 12.268762 BFGS: 41 09:12:59 -184.277296 15.676804 BFGS: 42 09:12:59 -191.036818 17.070809 BFGS: 43 09:12:59 -199.575281 20.832184 BFGS: 44 09:12:59 -208.063389 24.176633 BFGS: 45 09:12:59 -214.803673 16.802455 BFGS: 46 09:12:59 -216.747126 11.967975 BFGS: 47 09:12:59 -218.463415 10.026612 BFGS: 48 09:12:59 -220.070278 9.695263 BFGS: 49 09:13:00 -221.294889 10.359299 BFGS: 50 09:13:00 -222.216105 11.638092 BFGS: 51 09:13:00 -222.930133 11.101925 BFGS: 52 09:13:00 -223.550332 13.341911 BFGS: 53 09:13:00 -224.083344 12.731218 BFGS: 54 09:13:00 -224.580679 14.162307 BFGS: 55 09:13:00 -225.051746 14.911610 BFGS: 56 09:13:00 -225.516426 16.255570 BFGS: 57 09:13:00 -225.981630 17.498464 BFGS: 58 09:13:00 -226.456035 18.995999 BFGS: 59 09:13:00 -226.945127 20.448077 BFGS: 60 09:13:00 -227.455468 22.026390 BFGS: 61 09:13:00 -227.987947 23.544727 BFGS: 62 09:13:01 -228.544508 25.103210 BFGS: 63 09:13:01 -229.123561 26.550258 BFGS: 64 09:13:01 -229.721655 28.000697 BFGS: 65 09:13:01 -230.328453 29.329133 BFGS: 66 09:13:01 -230.937862 30.609137 BFGS: 67 09:13:01 -231.563317 31.414619 BFGS: 68 09:13:01 -232.457689 32.908754 BFGS: 69 09:13:01 -233.875655 33.777428 BFGS: 70 09:13:01 -236.796114 32.445554 BFGS: 71 09:13:01 -240.536465 28.844063 BFGS: 72 09:13:02 -243.507758 22.715196 BFGS: 73 09:13:02 -248.261025 25.813593 BFGS: 74 09:13:02 -253.741533 25.517367 BFGS: 75 09:13:02 -259.833545 22.575712 BFGS: 76 09:13:02 -266.059755 18.399319 BFGS: 77 09:13:02 -271.552734 14.322823 BFGS: 78 09:13:02 -275.297668 11.132435 BFGS: 79 09:13:02 -277.107265 8.622550 BFGS: 80 09:13:02 -277.196478 14.666931 BFGS: 81 09:13:02 -278.133030 6.905040 BFGS: 82 09:13:03 -278.845766 5.306309 BFGS: 83 09:13:03 -279.451249 6.164893 BFGS: 84 09:13:03 -280.049031 7.371352 BFGS: 85 09:13:04 -280.691102 8.565058 BFGS: 86 09:13:04 -281.411486 9.654624 BFGS: 87 09:13:04 -282.230489 11.155275 BFGS: 88 09:13:04 -283.156558 14.187587 BFGS: 89 09:13:04 -284.177553 17.345468 BFGS: 90 09:13:05 -285.279254 20.562982 BFGS: 91 09:13:05 -286.435333 23.783095 BFGS: 92 09:13:05 -287.611123 26.953478 BFGS: 93 09:13:05 -288.777367 29.968388 BFGS: 94 09:13:05 -289.879744 32.607437 BFGS: 95 09:13:06 -290.837102 34.688334 BFGS: 96 09:13:06 -291.608532 35.939226 BFGS: 97 09:13:06 -292.633105 35.962168 BFGS: 98 09:13:06 -294.163415 34.964868 BFGS: 99 09:13:06 -295.907024 33.386578 BFGS: 100 09:13:07 -297.538527 31.730199 BFGS: 101 09:13:07 -299.090247 30.155881 BFGS: 102 09:13:07 -300.631116 28.645275 BFGS: 103 09:13:08 -302.181714 27.138193 BFGS: 104 09:13:08 -303.964548 25.438142 BFGS: 105 09:13:08 -306.184407 23.536589 BFGS: 106 09:13:08 -308.880986 21.647275 BFGS: 107 09:13:09 -312.258084 20.202455 BFGS: 108 09:13:09 -316.678332 21.840693 BFGS: 109 09:13:09 -322.787023 24.296306 BFGS: 110 09:13:09 -331.860012 28.131439 BFGS: 111 09:13:09 -346.590264 33.643330 BFGS: 112 09:13:09 -363.878150 27.757417 BFGS: 113 09:13:10 -339.640593 195.796816 BFGS: 114 09:13:10 -371.347777 22.459968 BFGS: 115 09:13:10 -375.205635 22.677345 BFGS: 116 09:13:10 -380.144716 23.402575 BFGS: 117 09:13:10 -384.112242 24.648788 BFGS: 118 09:13:10 -386.724302 26.356114 BFGS: 119 09:13:11 -387.674613 26.528376 BFGS: 120 09:13:11 -388.353207 25.371629 BFGS: 121 09:13:11 -388.969891 24.405202 BFGS: 122 09:13:11 -389.640211 23.260815 BFGS: 123 09:13:12 -390.344410 22.248513 BFGS: 124 09:13:12 -391.102368 21.266047 BFGS: 125 09:13:12 -391.885328 20.288276 BFGS: 126 09:13:12 -392.569017 19.174980 BFGS: 127 09:13:13 -393.979168 17.380939 BFGS: 128 09:13:13 -395.373467 15.679577 BFGS: 129 09:13:13 -396.754196 14.388263 BFGS: 130 09:13:13 -398.105037 13.236445 BFGS: 131 09:13:13 -399.413740 12.087651 BFGS: 132 09:13:14 -400.670035 11.235324 BFGS: 133 09:13:14 -401.867554 11.531287 BFGS: 134 09:13:14 -403.003051 13.958441 BFGS: 135 09:13:14 -404.076205 16.366435 BFGS: 136 09:13:15 -405.088937 18.720781 BFGS: 137 09:13:15 -406.044720 20.998948 BFGS: 138 09:13:15 -406.947899 23.186208 BFGS: 139 09:13:15 -407.803147 25.273209 BFGS: 140 09:13:15 -408.615560 27.254326 BFGS: 141 09:13:15 -409.381726 29.146681 BFGS: 142 09:13:16 -410.128400 30.889521 BFGS: 143 09:13:16 -410.826346 32.568206 BFGS: 144 09:13:16 -411.513661 34.085204 BFGS: 145 09:13:16 -412.153660 35.569108 BFGS: 146 09:13:16 -412.789694 36.829415 BFGS: 147 09:13:16 -413.376295 38.112188 BFGS: 148 09:13:17 -413.974266 39.121367 BFGS: 149 09:13:17 -414.514348 40.243886 BFGS: 150 09:13:17 -415.083555 40.967048 BFGS: 151 09:13:17 -415.582116 41.954143 BFGS: 152 09:13:17 -416.110743 42.508322 BFGS: 153 09:13:18 -416.585759 43.266011 BFGS: 154 09:13:18 -417.074330 43.709251 BFGS: 155 09:13:18 -417.529852 44.243133 BFGS: 156 09:13:18 -417.987652 44.572819 BFGS: 157 09:13:18 -418.425147 44.922918 BFGS: 158 09:13:18 -418.860243 45.137504 BFGS: 159 09:13:19 -419.282110 45.340051 BFGS: 160 09:13:19 -419.700198 45.447775 BFGS: 161 09:13:19 -420.109147 45.530840 BFGS: 162 09:13:19 -420.514209 45.544315 BFGS: 163 09:13:19 -420.912605 45.529808 BFGS: 164 09:13:19 -421.307377 45.462377 BFGS: 165 09:13:19 -421.696999 45.367795 BFGS: 166 09:13:19 -422.083278 45.231970 BFGS: 167 09:13:19 -422.465314 45.071593 BFGS: 168 09:13:19 -422.844189 44.878612 BFGS: 169 09:13:19 -423.219326 44.664361 BFGS: 170 09:13:19 -423.591370 44.424207 BFGS: 171 09:13:19 -423.959922 44.166276 BFGS: 172 09:13:20 -424.325357 43.887855 BFGS: 173 09:13:20 -424.687384 43.595163 BFGS: 174 09:13:20 -425.046218 43.286481 BFGS: 175 09:13:20 -425.401640 42.966963 BFGS: 176 09:13:20 -425.753781 42.635252 BFGS: 177 09:13:20 -426.102475 42.296041 BFGS: 178 09:13:21 -426.447816 41.947828 BFGS: 179 09:13:21 -426.789685 41.595350 BFGS: 180 09:13:21 -427.128173 41.236474 BFGS: 181 09:13:21 -427.463199 40.876495 BFGS: 182 09:13:21 -427.794875 40.721725 BFGS: 183 09:13:21 -428.123147 40.641176 BFGS: 184 09:13:22 -428.448167 40.557609 BFGS: 185 09:13:22 -428.769892 40.469892 BFGS: 186 09:13:22 -429.088530 40.381220 BFGS: 187 09:13:22 -429.404032 40.289346 BFGS: 188 09:13:22 -429.716677 40.198507 BFGS: 189 09:13:22 -430.026379 40.104966 BFGS: 190 09:13:23 -430.333515 40.014464 BFGS: 191 09:13:23 -430.637927 39.921216 BFGS: 192 09:13:23 -430.940117 39.833148 BFGS: 193 09:13:23 -431.239808 39.741627 BFGS: 194 09:13:23 -431.537678 39.657717 BFGS: 195 09:13:23 -431.833823 39.577888 BFGS: 196 09:13:23 -432.127030 39.510276 BFGS: 197 09:13:23 -432.419672 39.423682 BFGS: 198 09:13:23 -432.710611 39.355279 BFGS: 199 09:13:24 -433.000606 39.274767 BFGS: 200 09:13:24 -433.289708 39.199029 BFGS: 201 09:13:24 -433.577293 39.140602 BFGS: 202 09:13:24 -433.866157 39.057609 BFGS: 203 09:13:24 -434.152611 39.000364 BFGS: 204 09:13:24 -434.439733 38.937459 BFGS: 205 09:13:24 -434.726904 38.872358 BFGS: 206 09:13:24 -435.015290 38.802713 BFGS: 207 09:13:25 -435.304642 38.724899 BFGS: 208 09:13:25 -435.595935 38.646039 BFGS: 209 09:13:25 -435.890086 38.551909 BFGS: 210 09:13:25 -436.186211 38.464695 BFGS: 211 09:13:25 -436.485293 38.357196 BFGS: 212 09:13:26 -436.787563 38.260347 BFGS: 213 09:13:26 -437.094693 38.122546 BFGS: 214 09:13:26 -437.404003 38.020549 BFGS: 215 09:13:26 -437.717938 37.868050 BFGS: 216 09:13:26 -438.035433 37.768146 BFGS: 217 09:13:27 -438.358027 37.538334 BFGS: 218 09:13:27 -438.680218 37.151004 BFGS: 219 09:13:27 -439.014934 37.018057 BFGS: 220 09:13:27 -439.349701 36.869830 BFGS: 221 09:13:27 -439.694671 36.683126 BFGS: 222 09:13:28 -440.041063 36.532256 BFGS: 223 09:13:28 -440.394859 36.353836 BFGS: 224 09:13:28 -440.752742 36.185669 BFGS: 225 09:13:28 -441.116874 36.005787 BFGS: 226 09:13:28 -441.486174 35.827391 BFGS: 227 09:13:29 -441.861429 35.643306 BFGS: 228 09:13:29 -442.242336 35.458027 BFGS: 229 09:13:29 -442.629200 35.269440 BFGS: 230 09:13:29 -443.021966 35.079122 BFGS: 231 09:13:29 -443.420765 34.886594 BFGS: 232 09:13:29 -443.825612 34.692491 BFGS: 233 09:13:30 -444.236571 34.496830 BFGS: 234 09:13:30 -444.653664 34.299945 BFGS: 235 09:13:30 -445.077029 34.103220 BFGS: 236 09:13:30 -445.506248 33.911608 BFGS: 237 09:13:30 -445.942199 33.711147 BFGS: 238 09:13:31 -446.384109 33.512400 BFGS: 239 09:13:31 -446.832258 33.311946 BFGS: 240 09:13:31 -447.286452 33.111780 BFGS: 241 09:13:31 -447.746719 32.911257 BFGS: 242 09:13:31 -448.212956 32.710916 BFGS: 243 09:13:32 -448.685104 32.510693 BFGS: 244 09:13:32 -449.163058 32.310789 BFGS: 245 09:13:32 -449.646766 32.111255 BFGS: 246 09:13:32 -450.135246 31.927484 BFGS: 247 09:13:32 -450.630713 31.724244 BFGS: 248 09:13:32 -451.130715 31.529303 BFGS: 249 09:13:33 -451.636187 31.321420 BFGS: 250 09:13:33 -452.147186 31.122094 BFGS: 251 09:13:33 -452.662222 30.928308 BFGS: 252 09:13:33 -453.181887 30.732351 BFGS: 253 09:13:33 -453.705420 30.538534 BFGS: 254 09:13:33 -454.232719 30.344801 BFGS: 255 09:13:33 -454.763315 30.152180 BFGS: 256 09:13:33 -455.296875 29.960152 BFGS: 257 09:13:33 -455.832950 29.768963 BFGS: 258 09:13:33 -456.371094 29.578480 BFGS: 259 09:13:34 -456.910806 29.388765 BFGS: 260 09:13:34 -457.451557 29.199794 BFGS: 261 09:13:34 -457.992891 29.011606 BFGS: 262 09:13:34 -458.533697 28.832632 BFGS: 263 09:13:34 -459.074385 28.643500 BFGS: 264 09:13:34 -459.613104 28.460471 BFGS: 265 09:13:34 -460.150250 28.271563 BFGS: 266 09:13:34 -460.685185 28.078836 BFGS: 267 09:13:35 -461.217623 27.879316 BFGS: 268 09:13:35 -461.747000 27.672796 BFGS: 269 09:13:35 -462.273094 27.457775 BFGS: 270 09:13:35 -462.794696 27.241707 BFGS: 271 09:13:35 -463.312084 27.007012 BFGS: 272 09:13:35 -463.823847 26.763565 BFGS: 273 09:13:35 -464.329580 26.506173 BFGS: 274 09:13:36 -464.828356 26.236486 BFGS: 275 09:13:36 -465.319479 25.952432 BFGS: 276 09:13:36 -465.802078 25.653978 BFGS: 277 09:13:36 -466.275328 25.340002 BFGS: 278 09:13:37 -466.738336 25.010074 BFGS: 279 09:13:37 -467.190210 24.663451 BFGS: 280 09:13:37 -467.630031 24.299685 BFGS: 281 09:13:37 -468.056878 23.918282 BFGS: 282 09:13:38 -468.469827 23.518943 BFGS: 283 09:13:38 -468.867967 23.101450 BFGS: 284 09:13:38 -469.250417 22.665780 BFGS: 285 09:13:38 -469.616338 22.212091 BFGS: 286 09:13:39 -469.964962 21.740800 BFGS: 287 09:13:39 -470.295619 21.252617 BFGS: 288 09:13:39 -470.607780 20.748638 BFGS: 289 09:13:39 -470.901112 20.230429 BFGS: 290 09:13:39 -471.175546 19.700155 BFGS: 291 09:13:40 -471.431748 19.160748 BFGS: 292 09:13:40 -471.669949 18.623623 BFGS: 293 09:13:40 -471.892091 18.075386 BFGS: 294 09:13:40 -472.100209 17.542506 BFGS: 295 09:13:41 -472.298326 17.016835 BFGS: 296 09:13:41 -472.491569 16.526671 BFGS: 297 09:13:41 -472.687634 16.071056 BFGS: 298 09:13:41 -472.894962 15.715923 BFGS: 299 09:13:42 -473.126481 15.365726 BFGS: 300 09:13:42 -473.390990 15.200060 BFGS: 301 09:13:42 -473.702494 15.078529 BFGS: 302 09:13:42 -474.066599 15.171047 BFGS: 303 09:13:43 -474.494259 15.341140 BFGS: 304 09:13:43 -474.981436 15.719527 BFGS: 305 09:13:43 -475.537647 16.152762 BFGS: 306 09:13:43 -476.155803 16.769715 BFGS: 307 09:13:44 -476.839662 17.427094 BFGS: 308 09:13:44 -477.580033 18.219927 BFGS: 309 09:13:44 -478.379192 19.030722 BFGS: 310 09:13:44 -479.222784 19.945917 BFGS: 311 09:13:44 -480.119811 20.853424 BFGS: 312 09:13:45 -481.060587 21.832244 BFGS: 313 09:13:45 -482.048654 22.794582 BFGS: 314 09:13:45 -483.077264 23.798373 BFGS: 315 09:13:46 -484.150012 24.774537 BFGS: 316 09:13:46 -485.262334 25.764990 BFGS: 317 09:13:46 -486.418141 26.712232 BFGS: 318 09:13:46 -487.615178 27.646198 BFGS: 319 09:13:46 -488.858852 28.517012 BFGS: 320 09:13:47 -490.152681 29.349080 BFGS: 321 09:13:47 -491.499462 30.119161 BFGS: 322 09:13:47 -492.921218 30.828891 BFGS: 323 09:13:47 -494.445902 31.560909 BFGS: 324 09:13:48 -496.131084 32.485152 BFGS: 325 09:13:48 -498.142657 34.056015 BFGS: 326 09:13:48 -500.861965 37.642417 BFGS: 327 09:13:48 -503.593017 43.035753 BFGS: 328 09:13:48 -506.163313 49.350288 BFGS: 329 09:13:49 -508.084970 48.624354 BFGS: 330 09:13:49 -509.062335 46.103761 BFGS: 331 09:13:49 -510.284342 46.904761 BFGS: 332 09:13:49 -511.570769 46.553432 BFGS: 333 09:13:50 -513.021370 46.941981 BFGS: 334 09:13:50 -514.556127 46.856258 BFGS: 335 09:13:50 -516.195766 46.856349 BFGS: 336 09:13:50 -517.900742 46.601183 BFGS: 337 09:13:51 -519.661998 46.230127 BFGS: 338 09:13:51 -521.461544 46.450010 BFGS: 339 09:13:51 -523.288726 47.842637 BFGS: 340 09:13:51 -525.129112 49.177863 BFGS: 341 09:13:51 -526.978629 50.398683 BFGS: 342 09:13:52 -528.825539 51.430922 BFGS: 343 09:13:52 -530.658603 52.176764 BFGS: 344 09:13:52 -532.464217 52.582830 BFGS: 345 09:13:52 -534.228780 52.526372 BFGS: 346 09:13:53 -535.936923 52.019789 BFGS: 347 09:13:53 -537.596215 50.778438 BFGS: 348 09:13:53 -539.132806 49.309348 BFGS: 349 09:13:53 -540.609906 46.162256 BFGS: 350 09:13:54 -542.009775 45.696297 BFGS: 351 09:13:54 -543.614283 48.482701 BFGS: 352 09:13:54 -545.806489 50.861984 BFGS: 353 09:13:54 -548.904434 51.172324 BFGS: 354 09:13:54 -553.086281 48.658985 BFGS: 355 09:13:55 -558.027146 40.236551 BFGS: 356 09:13:55 -563.887673 27.048149 BFGS: 357 09:13:55 -571.581564 27.393489 BFGS: 358 09:13:55 -577.217641 20.936019 BFGS: 359 09:13:56 -578.711441 19.994907 BFGS: 360 09:13:56 -580.699958 21.022244 BFGS: 361 09:13:56 -582.342914 20.654849 BFGS: 362 09:13:56 -583.944349 19.769551 BFGS: 363 09:13:56 -585.495295 18.314451 BFGS: 364 09:13:57 -586.898602 15.986608 BFGS: 365 09:13:57 -588.034481 11.885992 BFGS: 366 09:13:57 -588.704823 6.391967 BFGS: 367 09:13:57 -588.983300 3.635981 BFGS: 368 09:13:57 -589.159878 3.436126 BFGS: 369 09:13:58 -589.255120 3.994484 BFGS: 370 09:13:58 -589.326277 3.613575 BFGS: 371 09:13:58 -589.380618 2.210896 BFGS: 372 09:13:58 -589.402419 1.309105 BFGS: 373 09:13:58 -589.409617 0.948270 BFGS: 374 09:13:58 -589.413624 0.814536 BFGS: 375 09:13:58 -589.415282 0.776355 BFGS: 376 09:13:58 -589.416142 0.739227 BFGS: 377 09:13:58 -589.416652 0.769426 BFGS: 378 09:13:58 -589.417404 0.829824 BFGS: 379 09:13:59 -589.418780 0.908750 BFGS: 380 09:13:59 -589.421591 0.984670 BFGS: 381 09:13:59 -589.426803 0.987655 BFGS: 382 09:13:59 -589.434449 0.793674 BFGS: 383 09:13:59 -589.441193 0.556281 BFGS: 384 09:13:59 -589.443834 0.251760 BFGS: 385 09:13:59 -589.444239 0.075581 BFGS: 386 09:13:59 -589.444270 0.019231 BFGS: 387 09:13:59 -589.444272 0.004445 BFGS: 388 09:13:59 -589.444272 0.000586 BFGS: 389 09:13:59 -589.444272 0.000198 BFGS: 390 09:13:59 -589.444272 0.000084 BFGS: 391 09:13:59 -589.444272 0.000022 BFGS: 392 09:13:59 -589.444272 0.000004 BFGS: 393 09:14:00 -589.444272 0.000001 BFGS: 394 09:14:00 -589.444272 0.000000 BFGS: 395 09:14:00 -589.444272 0.000000 BFGS: 396 09:14:00 -589.444272 0.000000 BFGS: 397 09:14:00 -589.444272 0.000000 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