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 17:19:49 -123.160955 8.874973 BFGS: 1 17:19:49 -116.149691 26.692733 BFGS: 2 17:19:50 -125.678325 4.343273 BFGS: 3 17:19:51 -126.165745 3.419212 BFGS: 4 17:19:51 -121.612104 34.783194 BFGS: 5 17:19:52 -126.491514 1.431690 BFGS: 6 17:19:52 -126.629903 2.248002 BFGS: 7 17:19:53 -127.072496 2.457215 BFGS: 8 17:19:53 -127.486880 4.321403 BFGS: 9 17:19:53 -127.917317 6.061026 BFGS: 10 17:19:54 -128.337177 7.892339 BFGS: 11 17:19:54 -128.723899 9.908388 BFGS: 12 17:19:54 -129.076734 12.045784 BFGS: 13 17:19:55 -129.413022 14.189984 BFGS: 14 17:19:55 -129.756465 16.286669 BFGS: 15 17:19:55 -130.159913 18.118243 BFGS: 16 17:19:56 -130.722185 19.407773 BFGS: 17 17:19:57 -131.564710 19.960514 BFGS: 18 17:19:57 -132.800023 20.047507 BFGS: 19 17:19:57 -134.576927 20.840658 BFGS: 20 17:19:58 -137.139782 22.610488 BFGS: 21 17:19:58 -140.947325 25.870214 BFGS: 22 17:19:59 -145.569492 29.232347 BFGS: 23 17:19:59 -150.425603 28.993115 BFGS: 24 17:20:00 -153.131327 21.076751 BFGS: 25 17:20:00 -156.189437 16.012078 BFGS: 26 17:20:01 -159.543930 15.228928 BFGS: 27 17:20:01 -162.798958 14.475930 BFGS: 28 17:20:01 -165.887565 13.686167 BFGS: 29 17:20:01 -168.806189 12.776828 BFGS: 30 17:20:01 -171.549781 11.714000 BFGS: 31 17:20:02 -174.133991 13.427927 BFGS: 32 17:20:02 -176.593454 15.415562 BFGS: 33 17:20:02 -178.984075 17.384781 BFGS: 34 17:20:03 -181.396310 19.430830 BFGS: 35 17:20:03 -183.917714 21.565111 BFGS: 36 17:20:03 -186.881674 21.915051 BFGS: 37 17:20:04 -189.978174 22.240240 BFGS: 38 17:20:04 -193.667326 22.597293 BFGS: 39 17:20:05 -198.622981 22.730469 BFGS: 40 17:20:05 -205.560748 22.215472 BFGS: 41 17:20:06 -215.179779 20.819275 BFGS: 42 17:20:06 -227.702677 21.178015 BFGS: 43 17:20:06 -237.951791 15.725508 BFGS: 44 17:20:07 -239.717283 17.625868 BFGS: 45 17:20:07 -241.839186 16.668505 BFGS: 46 17:20:08 -243.600874 15.389602 BFGS: 47 17:20:08 -244.738947 15.018278 BFGS: 48 17:20:08 -245.537194 16.394633 BFGS: 49 17:20:08 -246.358131 19.319042 BFGS: 50 17:20:08 -247.152441 20.569373 BFGS: 51 17:20:09 -247.984622 21.766718 BFGS: 52 17:20:09 -248.820765 22.555307 BFGS: 53 17:20:10 -249.654566 22.823559 BFGS: 54 17:20:10 -250.600691 22.573772 BFGS: 55 17:20:10 -251.992950 22.595357 BFGS: 56 17:20:11 -253.469830 23.253736 BFGS: 57 17:20:11 -256.195735 23.262384 BFGS: 58 17:20:12 -260.362308 23.044056 BFGS: 59 17:20:12 -265.728111 22.656624 BFGS: 60 17:20:13 -272.294319 23.475967 BFGS: 61 17:20:13 -280.314298 25.736146 BFGS: 62 17:20:14 -288.847759 26.109459 BFGS: 63 17:20:14 -295.934314 28.277222 BFGS: 64 17:20:15 -298.543566 26.296862 BFGS: 65 17:20:15 -301.332392 27.992581 BFGS: 66 17:20:15 -304.087259 18.704463 BFGS: 67 17:20:16 -306.725280 18.167697 BFGS: 68 17:20:16 -309.337810 18.335925 BFGS: 69 17:20:17 -311.724091 19.529013 BFGS: 70 17:20:17 -313.880753 20.720676 BFGS: 71 17:20:17 -315.866692 21.750399 BFGS: 72 17:20:17 -317.765811 22.687863 BFGS: 73 17:20:18 -319.938706 23.945847 BFGS: 74 17:20:18 -321.767967 24.475459 BFGS: 75 17:20:19 -323.505591 24.934636 BFGS: 76 17:20:19 -325.586290 25.726980 BFGS: 77 17:20:19 -327.636311 26.256000 BFGS: 78 17:20:20 -329.685452 26.634573 BFGS: 79 17:20:20 -331.694525 26.796825 BFGS: 80 17:20:20 -333.662483 26.710999 BFGS: 81 17:20:21 -335.502287 26.233372 BFGS: 82 17:20:21 -337.307926 25.176386 BFGS: 83 17:20:22 -339.011208 26.197744 BFGS: 84 17:20:22 -340.455720 26.980237 BFGS: 85 17:20:23 -341.748103 27.332764 BFGS: 86 17:20:23 -342.987701 27.685314 BFGS: 87 17:20:23 -344.192397 27.862805 BFGS: 88 17:20:24 -345.390776 27.990979 BFGS: 89 17:20:24 -346.588443 27.992120 BFGS: 90 17:20:24 -347.797985 27.886838 BFGS: 91 17:20:25 -349.026947 27.591476 BFGS: 92 17:20:25 -350.287689 27.012038 BFGS: 93 17:20:25 -351.589553 25.843881 BFGS: 94 17:20:26 -352.893732 23.258473 BFGS: 95 17:20:26 -353.787008 21.755122 BFGS: 96 17:20:27 -354.501737 20.827408 BFGS: 97 17:20:27 -355.106125 20.250505 BFGS: 98 17:20:28 -355.667479 19.915825 BFGS: 99 17:20:28 -356.201818 19.688680 BFGS: 100 17:20:28 -356.722971 19.535993 BFGS: 101 17:20:29 -357.233767 19.426965 BFGS: 102 17:20:29 -357.738338 19.351432 BFGS: 103 17:20:30 -358.237573 19.294259 BFGS: 104 17:20:30 -358.732340 19.248766 BFGS: 105 17:20:30 -359.222616 19.207020 BFGS: 106 17:20:31 -359.708300 19.164002 BFGS: 107 17:20:31 -360.189001 19.115019 BFGS: 108 17:20:31 -360.664694 19.056902 BFGS: 109 17:20:31 -361.134202 18.987327 BFGS: 110 17:20:32 -361.597433 18.904379 BFGS: 111 17:20:32 -362.054371 18.808594 BFGS: 112 17:20:32 -362.504180 18.694668 BFGS: 113 17:20:33 -362.946751 18.563770 BFGS: 114 17:20:33 -363.382957 18.406977 BFGS: 115 17:20:33 -363.812465 18.243442 BFGS: 116 17:20:33 -364.235916 18.059264 BFGS: 117 17:20:34 -364.654287 17.855564 BFGS: 118 17:20:34 -365.068375 17.629959 BFGS: 119 17:20:34 -365.479438 17.381691 BFGS: 120 17:20:34 -365.888609 17.108843 BFGS: 121 17:20:35 -366.297280 16.810168 BFGS: 122 17:20:35 -366.706696 16.484082 BFGS: 123 17:20:35 -367.118173 16.129417 BFGS: 124 17:20:36 -367.532814 15.745169 BFGS: 125 17:20:36 -367.951629 15.330738 BFGS: 126 17:20:36 -368.375327 14.886003 BFGS: 127 17:20:37 -368.804358 14.411266 BFGS: 128 17:20:37 -369.239111 13.898378 BFGS: 129 17:20:38 -369.678235 13.367116 BFGS: 130 17:20:38 -370.120613 12.809172 BFGS: 131 17:20:38 -370.564053 12.266971 BFGS: 132 17:20:38 -371.006340 12.229897 BFGS: 133 17:20:39 -371.457565 12.067217 BFGS: 134 17:20:39 -371.910758 12.071364 BFGS: 135 17:20:39 -372.386694 11.774273 BFGS: 136 17:20:40 -372.836708 12.496945 BFGS: 137 17:20:40 -373.306570 12.773666 BFGS: 138 17:20:40 -373.811824 12.763219 BFGS: 139 17:20:41 -374.345071 12.589437 BFGS: 140 17:20:42 -374.904533 12.401475 BFGS: 141 17:20:42 -375.487051 12.163733 BFGS: 142 17:20:43 -376.093090 11.947668 BFGS: 143 17:20:43 -376.716550 11.713447 BFGS: 144 17:20:44 -377.355114 11.510227 BFGS: 145 17:20:45 -378.002508 11.316007 BFGS: 146 17:20:45 -378.655128 11.158019 BFGS: 147 17:20:46 -379.307843 11.027776 BFGS: 148 17:20:46 -379.957792 10.941213 BFGS: 149 17:20:47 -380.601935 10.892233 BFGS: 150 17:20:47 -381.236284 10.890566 BFGS: 151 17:20:48 -381.860838 11.006740 BFGS: 152 17:20:48 -382.479251 11.224917 BFGS: 153 17:20:49 -383.093447 11.450974 BFGS: 154 17:20:49 -383.706185 11.907361 BFGS: 155 17:20:50 -384.319528 12.427658 BFGS: 156 17:20:50 -384.933506 12.933229 BFGS: 157 17:20:50 -385.550944 13.417158 BFGS: 158 17:20:51 -386.173480 13.882343 BFGS: 159 17:20:51 -386.802743 14.322999 BFGS: 160 17:20:52 -387.440137 14.750493 BFGS: 161 17:20:52 -388.087398 15.147965 BFGS: 162 17:20:52 -388.748342 15.525699 BFGS: 163 17:20:53 -389.424995 15.873308 BFGS: 164 17:20:53 -390.121484 16.836864 BFGS: 165 17:20:54 -390.841460 18.108242 BFGS: 166 17:20:54 -391.584129 19.536130 BFGS: 167 17:20:55 -392.342747 20.998890 BFGS: 168 17:20:55 -393.112810 22.534538 BFGS: 169 17:20:56 -393.901307 24.834940 BFGS: 170 17:20:57 -394.721158 27.040082 BFGS: 171 17:20:57 -395.584410 29.133100 BFGS: 172 17:20:58 -396.501754 31.127782 BFGS: 173 17:20:58 -397.480123 33.015963 BFGS: 174 17:20:59 -398.522201 34.784953 BFGS: 175 17:20:59 -399.625749 36.374415 BFGS: 176 17:20:59 -400.785318 37.668095 BFGS: 177 17:20:59 -401.994479 38.375351 BFGS: 178 17:21:00 -403.268726 38.120593 BFGS: 179 17:21:00 -404.718714 36.437279 BFGS: 180 17:21:00 -406.548631 32.685516 BFGS: 181 17:21:01 -408.808079 26.441958 BFGS: 182 17:21:01 -411.282097 17.911461 BFGS: 183 17:21:02 -412.804185 13.595873 BFGS: 184 17:21:02 -413.963322 11.956628 BFGS: 185 17:21:03 -415.007991 11.057111 BFGS: 186 17:21:03 -416.011282 10.441875 BFGS: 187 17:21:03 -417.007601 9.892266 BFGS: 188 17:21:04 -418.008740 9.488606 BFGS: 189 17:21:04 -419.022117 9.409545 BFGS: 190 17:21:05 -420.051250 9.391821 BFGS: 191 17:21:05 -421.099665 9.412635 BFGS: 192 17:21:06 -422.173389 9.451582 BFGS: 193 17:21:06 -423.274486 9.504730 BFGS: 194 17:21:06 -424.406972 10.118154 BFGS: 195 17:21:06 -425.566619 10.525365 BFGS: 196 17:21:06 -426.743888 10.679975 BFGS: 197 17:21:07 -427.932137 10.927571 BFGS: 198 17:21:07 -429.142288 10.989443 BFGS: 199 17:21:07 -430.417357 10.994549 BFGS: 200 17:21:08 -431.824110 11.457163 BFGS: 201 17:21:08 -433.417425 11.713917 BFGS: 202 17:21:08 -435.203673 11.557616 BFGS: 203 17:21:08 -437.001019 10.811097 BFGS: 204 17:21:09 -438.533830 9.881247 BFGS: 205 17:21:09 -439.849959 9.369267 BFGS: 206 17:21:09 -441.041738 8.935318 BFGS: 207 17:21:10 -442.074280 8.628488 BFGS: 208 17:21:10 -443.081547 8.406113 BFGS: 209 17:21:10 -443.945246 8.310551 BFGS: 210 17:21:11 -444.815563 8.305401 BFGS: 211 17:21:11 -445.603721 8.390921 BFGS: 212 17:21:12 -446.370440 8.545660 BFGS: 213 17:21:12 -447.097471 8.750203 BFGS: 214 17:21:12 -447.802035 8.995590 BFGS: 215 17:21:13 -448.483018 9.266703 BFGS: 216 17:21:13 -449.144405 9.554207 BFGS: 217 17:21:13 -449.787042 9.853045 BFGS: 218 17:21:14 -450.414023 10.147833 BFGS: 219 17:21:14 -451.024815 10.440492 BFGS: 220 17:21:14 -451.621404 10.723223 BFGS: 221 17:21:14 -452.204369 10.997727 BFGS: 222 17:21:15 -452.773914 11.260915 BFGS: 223 17:21:15 -453.331273 11.510078 BFGS: 224 17:21:15 -453.876941 11.744460 BFGS: 225 17:21:15 -454.412086 11.963443 BFGS: 226 17:21:16 -454.936941 12.165987 BFGS: 227 17:21:16 -455.452465 12.354063 BFGS: 228 17:21:17 -455.959329 12.525581 BFGS: 229 17:21:17 -456.458751 12.684650 BFGS: 230 17:21:17 -456.950864 12.827221 BFGS: 231 17:21:18 -457.436886 12.951610 BFGS: 232 17:21:18 -457.916862 13.061982 BFGS: 233 17:21:18 -458.391649 13.157170 BFGS: 234 17:21:19 -458.861580 13.238024 BFGS: 235 17:21:19 -459.327181 13.304842 BFGS: 236 17:21:20 -459.789132 13.353175 BFGS: 237 17:21:20 -460.246944 13.387919 BFGS: 238 17:21:20 -460.701104 13.420773 BFGS: 239 17:21:21 -461.152584 13.420413 BFGS: 240 17:21:21 -461.599554 13.430766 BFGS: 241 17:21:22 -462.046404 13.427516 BFGS: 242 17:21:22 -462.492787 13.409405 BFGS: 243 17:21:23 -462.937473 13.385279 BFGS: 244 17:21:23 -463.381772 13.349058 BFGS: 245 17:21:23 -463.825968 13.298401 BFGS: 246 17:21:24 -464.269631 13.252314 BFGS: 247 17:21:24 -464.713471 13.176973 BFGS: 248 17:21:24 -465.157038 13.119579 BFGS: 249 17:21:25 -465.602272 13.036720 BFGS: 250 17:21:25 -466.047878 12.960265 BFGS: 251 17:21:25 -466.495187 12.869876 BFGS: 252 17:21:26 -466.943915 12.780984 BFGS: 253 17:21:26 -467.395023 12.683647 BFGS: 254 17:21:26 -467.849314 12.586207 BFGS: 255 17:21:27 -468.306759 12.464997 BFGS: 256 17:21:27 -468.765047 12.371589 BFGS: 257 17:21:27 -469.232345 12.264034 BFGS: 258 17:21:28 -469.704595 12.154078 BFGS: 259 17:21:28 -470.183349 12.041791 BFGS: 260 17:21:28 -470.671867 11.932091 BFGS: 261 17:21:29 -471.167832 11.807257 BFGS: 262 17:21:30 -471.676478 11.695917 BFGS: 263 17:21:30 -472.198495 11.552950 BFGS: 264 17:21:30 -472.731718 11.432917 BFGS: 265 17:21:31 -473.275202 11.284794 BFGS: 266 17:21:31 -473.822354 11.150081 BFGS: 267 17:21:31 -474.368862 10.997730 BFGS: 268 17:21:32 -474.923316 10.861627 BFGS: 269 17:21:32 -475.475268 10.687845 BFGS: 270 17:21:32 -476.038705 10.549528 BFGS: 271 17:21:33 -476.594355 10.356409 BFGS: 272 17:21:33 -477.158064 10.223235 BFGS: 273 17:21:33 -477.722051 10.025906 BFGS: 274 17:21:33 -478.294376 9.900927 BFGS: 275 17:21:34 -478.857137 9.689838 BFGS: 276 17:21:34 -479.429515 9.588307 BFGS: 277 17:21:34 -479.986790 9.368763 BFGS: 278 17:21:34 -480.557035 9.292506 BFGS: 279 17:21:35 -481.112798 9.084784 BFGS: 280 17:21:35 -481.675094 9.013695 BFGS: 281 17:21:35 -482.226771 8.832330 BFGS: 282 17:21:36 -482.778347 8.755357 BFGS: 283 17:21:36 -483.318224 8.595224 BFGS: 284 17:21:36 -483.849156 8.530425 BFGS: 285 17:21:37 -484.391716 8.399635 BFGS: 286 17:21:37 -484.922390 8.315138 BFGS: 287 17:21:37 -485.446997 8.202850 BFGS: 288 17:21:38 -485.962976 8.122546 BFGS: 289 17:21:38 -486.473910 8.104769 BFGS: 290 17:21:38 -486.974634 8.085726 BFGS: 291 17:21:39 -487.473372 8.060049 BFGS: 292 17:21:39 -487.962731 8.044347 BFGS: 293 17:21:40 -488.436136 8.032274 BFGS: 294 17:21:40 -488.905791 8.011157 BFGS: 295 17:21:40 -489.368851 7.988454 BFGS: 296 17:21:41 -489.823176 7.966438 BFGS: 297 17:21:41 -490.264234 7.956690 BFGS: 298 17:21:41 -490.687420 7.955224 BFGS: 299 17:21:42 -491.115659 7.935969 BFGS: 300 17:21:42 -491.535836 7.919371 BFGS: 301 17:21:42 -491.947623 7.904642 BFGS: 302 17:21:42 -492.350987 7.901365 BFGS: 303 17:21:43 -492.739992 7.896132 BFGS: 304 17:21:43 -493.128086 7.885562 BFGS: 305 17:21:44 -493.506718 7.881742 BFGS: 306 17:21:44 -493.872700 7.883464 BFGS: 307 17:21:44 -494.227707 7.888266 BFGS: 308 17:21:45 -494.594959 7.889639 BFGS: 309 17:21:45 -494.935478 7.902660 BFGS: 310 17:21:46 -495.373148 7.857685 BFGS: 311 17:21:46 -495.786482 7.830834 BFGS: 312 17:21:47 -496.197101 7.809448 BFGS: 313 17:21:47 -496.619715 7.791177 BFGS: 314 17:21:47 -497.094240 7.742202 BFGS: 315 17:21:48 -497.560107 7.719401 BFGS: 316 17:21:48 -498.066410 7.684622 BFGS: 317 17:21:49 -498.596137 7.659805 BFGS: 318 17:21:49 -499.167999 7.603569 BFGS: 319 17:21:50 -499.748585 7.569308 BFGS: 320 17:21:50 -500.359456 7.532948 BFGS: 321 17:21:50 -500.989590 7.503976 BFGS: 322 17:21:51 -501.633407 7.472679 BFGS: 323 17:21:51 -502.290338 7.462497 BFGS: 324 17:21:51 -502.972871 7.418492 BFGS: 325 17:21:52 -503.660114 7.418597 BFGS: 326 17:21:52 -504.374626 7.393927 BFGS: 327 17:21:53 -505.100973 7.390747 BFGS: 328 17:21:53 -505.851143 7.367835 BFGS: 329 17:21:54 -506.612311 7.367720 BFGS: 330 17:21:54 -507.396337 7.353444 BFGS: 331 17:21:54 -508.194502 7.362202 BFGS: 332 17:21:55 -509.018047 7.358623 BFGS: 333 17:21:55 -509.857176 7.374299 BFGS: 334 17:21:56 -510.722663 7.370990 BFGS: 335 17:21:56 -511.603761 7.397350 BFGS: 336 17:21:56 -512.513508 7.389376 BFGS: 337 17:21:57 -513.437973 7.434556 BFGS: 338 17:21:57 -514.394516 7.414229 BFGS: 339 17:21:57 -515.362231 7.492697 BFGS: 340 17:21:57 -516.375838 7.420170 BFGS: 341 17:21:58 -517.389542 6.607509 BFGS: 342 17:21:58 -518.444690 6.678393 BFGS: 343 17:21:58 -519.529565 6.718330 BFGS: 344 17:21:58 -520.644292 6.770548 BFGS: 345 17:21:59 -521.790086 6.825358 BFGS: 346 17:21:59 -522.966796 6.887096 BFGS: 347 17:21:59 -524.176090 6.962717 BFGS: 348 17:22:00 -525.419096 7.035084 BFGS: 349 17:22:00 -526.695994 7.117131 BFGS: 350 17:22:01 -528.008331 7.201560 BFGS: 351 17:22:01 -529.354915 7.294519 BFGS: 352 17:22:01 -530.737013 7.386259 BFGS: 353 17:22:02 -532.154800 7.484608 BFGS: 354 17:22:02 -533.609659 7.606026 BFGS: 355 17:22:02 -535.105748 7.718370 BFGS: 356 17:22:03 -536.638773 7.830905 BFGS: 357 17:22:03 -538.210987 7.947047 BFGS: 358 17:22:03 -539.821916 8.063926 BFGS: 359 17:22:04 -541.471619 8.183552 BFGS: 360 17:22:04 -543.162785 8.326784 BFGS: 361 17:22:05 -544.897086 8.448233 BFGS: 362 17:22:05 -546.674698 8.562667 BFGS: 363 17:22:06 -548.498090 8.682599 BFGS: 364 17:22:06 -550.370302 8.790098 BFGS: 365 17:22:06 -552.296456 8.890235 BFGS: 366 17:22:07 -554.282649 8.973567 BFGS: 367 17:22:07 -556.223294 9.040871 BFGS: 368 17:22:07 -558.108117 9.087027 BFGS: 369 17:22:08 -559.925891 9.119259 BFGS: 370 17:22:08 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-1141.244277 16.899843 BFGS: 684 17:24:29 -1143.300197 15.491864 BFGS: 685 17:24:30 -1145.584224 13.549281 BFGS: 686 17:24:30 -1147.855721 11.924788 BFGS: 687 17:24:31 -1149.809587 10.921225 BFGS: 688 17:24:31 -1151.312928 9.844392 BFGS: 689 17:24:32 -1152.286059 9.028963 BFGS: 690 17:24:32 -1152.712616 8.842641 BFGS: 691 17:24:33 -1152.774672 8.634005 BFGS: 692 17:24:33 -1152.834659 8.722545 BFGS: 693 17:24:33 -1152.853005 8.720014 BFGS: 694 17:24:34 -1152.860026 8.714803 BFGS: 695 17:24:34 -1152.865026 8.826397 BFGS: 696 17:24:35 -1152.867838 8.835673 BFGS: 697 17:24:35 -1152.871075 8.797320 BFGS: 698 17:24:36 -1152.912127 8.523917 BFGS: 699 17:24:36 -1152.961188 8.294510 BFGS: 700 17:24:37 -1153.088043 8.020662 BFGS: 701 17:24:37 -1153.334666 9.203463 BFGS: 702 17:24:38 -1153.679857 10.205808 BFGS: 703 17:24:38 -1154.126565 10.872516 BFGS: 704 17:24:39 -1154.666235 11.269317 BFGS: 705 17:24:39 -1155.293649 11.427900 BFGS: 706 17:24:40 -1155.990928 11.359633 BFGS: 707 17:24:40 -1156.743945 11.071927 BFGS: 708 17:24:41 -1157.551085 10.560929 BFGS: 709 17:24:41 -1158.369245 9.820141 BFGS: 710 17:24:42 -1159.214697 8.797718 BFGS: 711 17:24:42 -1159.995163 7.491337 BFGS: 712 17:24:43 -1160.714107 5.747905 BFGS: 713 17:24:43 -1161.102465 3.792360 BFGS: 714 17:24:44 -1161.159019 3.438094 BFGS: 715 17:24:44 -1161.223063 2.427425 BFGS: 716 17:24:44 -1161.228989 2.319963 BFGS: 717 17:24:45 -1161.230556 2.277686 BFGS: 718 17:24:45 -1161.230985 2.233644 BFGS: 719 17:24:46 -1161.231179 2.251580 BFGS: 720 17:24:46 -1161.231264 2.259061 BFGS: 721 17:24:46 -1161.231288 2.262933 BFGS: 722 17:24:47 -1161.231302 2.266099 BFGS: 723 17:24:47 -1161.231306 2.266528 BFGS: 724 17:24:48 -1161.231314 2.267487 BFGS: 725 17:24:49 -1161.231321 2.268035 BFGS: 726 17:24:49 -1161.231349 2.269833 BFGS: 727 17:24:50 -1161.231409 2.272449 BFGS: 728 17:24:50 -1161.231574 2.277156 BFGS: 729 17:24:51 -1161.231989 2.284124 BFGS: 730 17:24:51 -1161.233077 2.293466 BFGS: 731 17:24:52 -1161.235877 2.301854 BFGS: 732 17:24:52 -1161.243030 2.296414 BFGS: 733 17:24:53 -1161.260583 2.237463 BFGS: 734 17:24:53 -1161.299857 2.435042 BFGS: 735 17:24:54 -1161.369509 2.327346 BFGS: 736 17:24:54 -1161.445875 1.562635 BFGS: 737 17:24:55 -1161.487864 0.486918 BFGS: 738 17:24:55 -1161.495982 0.103990 BFGS: 739 17:24:55 -1161.496477 0.016106 BFGS: 740 17:24:56 -1161.496488 0.002966 BFGS: 741 17:24:56 -1161.496488 0.000757 BFGS: 742 17:24:56 -1161.496488 0.000257 BFGS: 743 17:24:57 -1161.496488 0.000126 BFGS: 744 17:24:57 -1161.496488 0.000030 BFGS: 745 17:24:57 -1161.496488 0.000011 BFGS: 746 17:24:57 -1161.496488 0.000002 BFGS: 747 17:24:58 -1161.496488 0.000001 BFGS: 748 17:24:58 -1161.496488 0.000000 BFGS: 749 17:24:58 -1161.496488 0.000000 BFGS: 750 17:24:58 -1161.496488 0.000000 BFGS: 751 17:24:58 -1161.496488 0.000000 BFGS: 752 17:24:59 -1161.496488 0.000000 Minimization converged after 752 steps. Maximum force component: 1.0967901546205835e-08 eV/Angstrom Maximum stress component: 9.082812863572869e-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 = [[5.53153371e-01 9.04286540e-02 9.05658850e-01] [4.46846629e-01 9.09571346e-01 4.05658850e-01] [4.09571346e-01 5.31533709e-02 1.55658850e-01] [5.90428654e-01 9.46846629e-01 6.55658850e-01] [9.46846629e-01 5.90428654e-01 3.44341150e-01] [5.31533709e-02 4.09571346e-01 8.44341150e-01] [9.04286540e-02 5.53153371e-01 9.43411498e-02] [9.09571346e-01 4.46846629e-01 5.94341150e-01] [9.69771566e-01 8.89711552e-02 7.27100440e-02] [3.02284342e-02 9.11028845e-01 5.72710044e-01] [4.11028845e-01 4.69771566e-01 3.22710044e-01] [5.88971155e-01 5.30228434e-01 8.22710044e-01] [5.30228434e-01 5.88971155e-01 1.77289956e-01] [4.69771566e-01 4.11028845e-01 6.77289956e-01] [8.89711552e-02 9.69771566e-01 9.27289956e-01] [9.11028845e-01 3.02284342e-02 4.27289956e-01] [8.30025843e-02 2.32387929e-01 9.72258023e-01] [9.16997416e-01 7.67612071e-01 4.72258023e-01] [2.67612071e-01 5.83002584e-01 2.22258023e-01] [7.32387929e-01 4.16997416e-01 7.22258023e-01] [4.16997416e-01 7.32387929e-01 2.77741977e-01] [5.83002584e-01 2.67612071e-01 7.77741977e-01] [2.32387929e-01 8.30025843e-02 2.77419770e-02] [7.67612071e-01 9.16997416e-01 5.27741977e-01] [3.66492777e-01 3.66492777e-01 9.12199944e-31] [6.33507223e-01 6.33507223e-01 5.00000000e-01] [1.33507223e-01 8.66492777e-01 2.50000000e-01] [8.66492777e-01 1.33507223e-01 7.50000000e-01] [9.40921440e-02 2.81224551e-01 3.26185180e-01] [9.05907856e-01 7.18775449e-01 8.26185180e-01] [2.18775449e-01 5.94092144e-01 5.76185180e-01] [7.81224551e-01 4.05907856e-01 7.61851797e-02] [4.05907856e-01 7.81224551e-01 9.23814820e-01] [5.94092144e-01 2.18775449e-01 4.23814820e-01] [2.81224551e-01 9.40921440e-02 6.73814820e-01] [7.18775449e-01 9.05907856e-01 1.73814820e-01]] cellpar = Cell([[2.8793809750388806, -3.97695016003438e-34, -8.043568523860903e-36], [-3.1839850994126893e-34, 2.8793809750389467, 2.0578049924357135e-17], [4.2538294484236043e-35, 2.366512046543569e-17, 2.741315055594451]]) forces = [[ 4.71257489e-09 -7.16380480e-10 -4.90776694e-10] [-4.71257489e-09 7.16380480e-10 -4.90776694e-10] [ 7.16380480e-10 4.71257489e-09 -4.90776694e-10] [-7.16380480e-10 -4.71257489e-09 -4.90776694e-10] [-4.71257489e-09 -7.16380480e-10 4.90776694e-10] [ 4.71257489e-09 7.16380480e-10 4.90776694e-10] [-7.16380480e-10 4.71257489e-09 4.90776694e-10] [ 7.16380480e-10 -4.71257489e-09 4.90776694e-10] [ 2.91918311e-09 3.97973275e-09 -4.63044490e-09] [-2.91918311e-09 -3.97973275e-09 -4.63044490e-09] [-3.97973275e-09 2.91918311e-09 -4.63044490e-09] [ 3.97973275e-09 -2.91918311e-09 -4.63044490e-09] [-2.91918311e-09 3.97973275e-09 4.63044490e-09] [ 2.91918311e-09 -3.97973275e-09 4.63044490e-09] [ 3.97973275e-09 2.91918311e-09 4.63044490e-09] [-3.97973275e-09 -2.91918311e-09 4.63044490e-09] [ 1.09679015e-08 -1.03107796e-08 8.99236614e-09] [-1.09679015e-08 1.03107796e-08 8.99236614e-09] [ 1.03107796e-08 1.09679015e-08 8.99236614e-09] [-1.03107796e-08 -1.09679015e-08 8.99236614e-09] [-1.09679015e-08 -1.03107796e-08 -8.99236614e-09] [ 1.09679015e-08 1.03107796e-08 -8.99236614e-09] [-1.03107796e-08 1.09679015e-08 -8.99236614e-09] [ 1.03107796e-08 -1.09679015e-08 -8.99236614e-09] [-8.91365968e-09 -8.91365968e-09 -6.36339827e-26] [ 8.91365968e-09 8.91365968e-09 6.38415843e-26] [ 8.91365968e-09 -8.91365968e-09 -6.37723838e-26] [-8.91365968e-09 8.91365968e-09 6.37550836e-26] [-1.52437158e-09 -3.27018611e-09 9.44235045e-09] [ 1.52437158e-09 3.27018611e-09 9.44235045e-09] [ 3.27018611e-09 -1.52437158e-09 9.44235045e-09] [-3.27018611e-09 1.52437158e-09 9.44235045e-09] [ 1.52437158e-09 -3.27018611e-09 -9.44235045e-09] [-1.52437158e-09 3.27018611e-09 -9.44235045e-09] [-3.27018611e-09 -1.52437158e-09 -9.44235045e-09] [ 3.27018611e-09 1.52437158e-09 -9.44235045e-09]] stress = [-7.19869870e-10 -7.19869870e-10 -9.08281286e-10 2.48177016e-26 -7.99525535e-31 1.67205511e-47] energy per atom = -32.26379133887408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0