element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B4C_mP32_14_3e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8269', '0.37581957', '0.93716331', '152.7221', '0.48773357', '0.12943675', '0.30807686', '0.27492433', '0.42737562', '0.21588563', '0.12717954', '0.48957951', '0.80085366', '0.28168549', '0.67776853', '0.022341406', '0.33073697', '0.099208591', '0.19704195', '0.27714843', '0.63041227', '0.23165785', '0.95103879', '0.85850568', '0.82805871', '0.21231016', '0.81083452', '0.06613482'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O', 'O', 'O', 'P'] representative atom coordinates = [[0.51226643 0.12943675 0.17965671] [0.72507567 0.42737562 0.0590387 ] [0.87282046 0.48957951 0.32632588] [0.71831451 0.67776853 0.25934408] [0.66926303 0.09920859 0.13369502] [0.72285157 0.63041227 0.04549058] [0.04896121 0.85850568 0.12298008] [0.78768984 0.81083452 0.14617534]] spacegroup = 14 cell = [[5.9113, 0, 0], [0, 4.8206, 0], [1.2616589999951, 0, 11.954507659361]] ========================================= Step Time Energy fmax BFGS: 0 08:56:13 -95.395599 103.739711 BFGS: 1 08:56:13 -130.751360 46.878189 BFGS: 2 08:56:14 -141.227225 82.147502 BFGS: 3 08:56:14 -150.065154 45.135359 BFGS: 4 08:56:14 -161.011750 28.536460 BFGS: 5 08:56:14 -170.134915 16.351399 BFGS: 6 08:56:14 -170.199554 40.767989 BFGS: 7 08:56:15 -175.832013 28.306876 BFGS: 8 08:56:15 -181.098866 21.481434 BFGS: 9 08:56:15 -185.500766 12.490016 BFGS: 10 08:56:15 -188.812226 8.747501 BFGS: 11 08:56:15 -191.952882 7.572302 BFGS: 12 08:56:16 -195.410405 16.378792 BFGS: 13 08:56:16 -199.471557 23.400397 BFGS: 14 08:56:16 -202.738464 24.723005 BFGS: 15 08:56:16 -204.453196 33.380753 BFGS: 16 08:56:16 -206.469839 29.183734 BFGS: 17 08:56:16 -208.538665 24.195782 BFGS: 18 08:56:16 -210.528237 18.317534 BFGS: 19 08:56:17 -212.281913 14.414143 BFGS: 20 08:56:17 -214.160177 12.885219 BFGS: 21 08:56:17 -215.850643 13.125450 BFGS: 22 08:56:17 -217.558872 13.037380 BFGS: 23 08:56:17 -219.228427 13.617084 BFGS: 24 08:56:18 -220.849438 14.077407 BFGS: 25 08:56:18 -222.420606 15.848659 BFGS: 26 08:56:18 -223.955471 17.455552 BFGS: 27 08:56:18 -225.473205 18.664731 BFGS: 28 08:56:18 -226.987660 19.441390 BFGS: 29 08:56:19 -228.501359 19.716244 BFGS: 30 08:56:19 -229.988957 20.463478 BFGS: 31 08:56:19 -231.407719 21.199866 BFGS: 32 08:56:19 -232.748083 21.498420 BFGS: 33 08:56:19 -233.994668 21.662547 BFGS: 34 08:56:19 -235.195965 21.306656 BFGS: 35 08:56:20 -236.403632 20.898995 BFGS: 36 08:56:20 -237.655227 20.246412 BFGS: 37 08:56:20 -238.931409 19.677144 BFGS: 38 08:56:20 -240.236034 19.135764 BFGS: 39 08:56:20 -241.573177 18.843767 BFGS: 40 08:56:20 -242.923211 18.397647 BFGS: 41 08:56:20 -244.225975 17.543638 BFGS: 42 08:56:21 -247.142449 18.901875 BFGS: 43 08:56:21 -249.758469 18.969802 BFGS: 44 08:56:21 -252.323586 18.477538 BFGS: 45 08:56:21 -254.764572 17.937593 BFGS: 46 08:56:21 -256.826203 18.030129 BFGS: 47 08:56:21 -258.359823 20.473361 BFGS: 48 08:56:21 -259.626123 21.499486 BFGS: 49 08:56:22 -260.788910 21.747289 BFGS: 50 08:56:22 -261.890519 21.637927 BFGS: 51 08:56:22 -262.947015 21.382745 BFGS: 52 08:56:22 -263.968803 21.082776 BFGS: 53 08:56:22 -264.967696 20.782417 BFGS: 54 08:56:22 -265.953707 20.501704 BFGS: 55 08:56:23 -266.935491 20.244688 BFGS: 56 08:56:23 -267.915637 20.014770 BFGS: 57 08:56:23 -268.892567 19.801993 BFGS: 58 08:56:23 -269.862702 19.592584 BFGS: 59 08:56:24 -270.821574 19.353931 BFGS: 60 08:56:24 -271.766023 19.076443 BFGS: 61 08:56:24 -272.693084 18.728305 BFGS: 62 08:56:24 -273.600346 18.351119 BFGS: 63 08:56:24 -274.485695 17.898103 BFGS: 64 08:56:25 -275.348249 17.459973 BFGS: 65 08:56:25 -276.186806 16.907774 BFGS: 66 08:56:25 -277.003923 16.516949 BFGS: 67 08:56:26 -277.799305 15.927918 BFGS: 68 08:56:26 -278.576223 15.515515 BFGS: 69 08:56:26 -279.335569 15.008551 BFGS: 70 08:56:26 -280.080474 14.575396 BFGS: 71 08:56:26 -280.812731 14.127079 BFGS: 72 08:56:27 -281.535028 13.710328 BFGS: 73 08:56:27 -282.249026 13.297671 BFGS: 74 08:56:27 -282.956833 12.903130 BFGS: 75 08:56:27 -283.659872 12.513986 BFGS: 76 08:56:28 -284.359672 12.139236 BFGS: 77 08:56:28 -285.057147 11.778130 BFGS: 78 08:56:28 -285.753606 11.422153 BFGS: 79 08:56:28 -286.449150 11.071936 BFGS: 80 08:56:28 -287.143885 10.727582 BFGS: 81 08:56:28 -287.837462 10.387810 BFGS: 82 08:56:29 -288.529610 10.056274 BFGS: 83 08:56:29 -289.219867 9.725120 BFGS: 84 08:56:29 -289.912775 9.411578 BFGS: 85 08:56:29 -290.618342 9.126931 BFGS: 86 08:56:29 -291.355823 8.887219 BFGS: 87 08:56:30 -292.108856 8.619931 BFGS: 88 08:56:30 -292.932663 8.700887 BFGS: 89 08:56:30 -293.753500 8.770256 BFGS: 90 08:56:31 -294.620013 8.889481 BFGS: 91 08:56:31 -295.557956 9.225654 BFGS: 92 08:56:31 -296.529699 9.556431 BFGS: 93 08:56:32 -297.534251 9.920550 BFGS: 94 08:56:32 -298.573493 10.314202 BFGS: 95 08:56:32 -299.639581 10.732948 BFGS: 96 08:56:32 -300.735905 11.174162 BFGS: 97 08:56:32 -301.866620 11.634574 BFGS: 98 08:56:32 -303.041341 12.106914 BFGS: 99 08:56:32 -304.274329 12.585973 BFGS: 100 08:56:33 -305.580598 13.071587 BFGS: 101 08:56:33 -306.972999 13.526530 BFGS: 102 08:56:33 -308.429527 13.899483 BFGS: 103 08:56:33 -309.895997 14.109221 BFGS: 104 08:56:34 -311.327704 14.101652 BFGS: 105 08:56:34 -312.709436 13.888045 BFGS: 106 08:56:34 -314.075102 13.442166 BFGS: 107 08:56:34 -315.443756 12.839806 BFGS: 108 08:56:34 -316.860796 12.053833 BFGS: 109 08:56:35 -318.325176 12.015774 BFGS: 110 08:56:35 -319.890140 12.329712 BFGS: 111 08:56:35 -321.506653 12.835559 BFGS: 112 08:56:36 -323.228048 13.408869 BFGS: 113 08:56:36 -324.952523 14.101414 BFGS: 114 08:56:36 -326.302367 15.158706 BFGS: 115 08:56:36 -328.044721 15.806057 BFGS: 116 08:56:37 -329.417253 16.471313 BFGS: 117 08:56:37 -330.680436 16.969353 BFGS: 118 08:56:37 -331.626388 17.453635 BFGS: 119 08:56:37 -333.305227 18.579333 BFGS: 120 08:56:38 -335.006682 20.046403 BFGS: 121 08:56:38 -336.634170 20.820761 BFGS: 122 08:56:38 -338.073222 21.388088 BFGS: 123 08:56:38 -339.325983 22.501862 BFGS: 124 08:56:38 -340.460077 23.480572 BFGS: 125 08:56:39 -341.539073 24.373380 BFGS: 126 08:56:39 -342.588676 25.196768 BFGS: 127 08:56:39 -343.636808 25.972617 BFGS: 128 08:56:39 -344.690800 26.710409 BFGS: 129 08:56:40 -345.771298 27.419977 BFGS: 130 08:56:40 -346.879987 28.108895 BFGS: 131 08:56:40 -348.046649 28.779128 BFGS: 132 08:56:41 -349.252208 29.428438 BFGS: 133 08:56:41 -350.573369 30.055430 BFGS: 134 08:56:41 -351.846874 30.641756 BFGS: 135 08:56:41 -353.426418 31.145274 BFGS: 136 08:56:42 -354.803124 31.557560 BFGS: 137 08:56:42 -356.502252 31.764131 BFGS: 138 08:56:42 -358.165734 31.712685 BFGS: 139 08:56:43 -360.135054 31.293292 BFGS: 140 08:56:43 -362.216838 30.581250 BFGS: 141 08:56:43 -364.757884 29.456386 BFGS: 142 08:56:44 -367.822157 28.299798 BFGS: 143 08:56:44 -371.312485 27.325570 BFGS: 144 08:56:44 -373.370003 26.061271 BFGS: 145 08:56:45 -374.246532 25.585118 BFGS: 146 08:56:45 -375.190236 25.085373 BFGS: 147 08:56:45 -376.020896 24.721897 BFGS: 148 08:56:45 -376.802920 24.387066 BFGS: 149 08:56:46 -377.494228 24.200950 BFGS: 150 08:56:46 -378.163129 24.013536 BFGS: 151 08:56:46 -378.787198 23.913012 BFGS: 152 08:56:46 -379.399840 23.807846 BFGS: 153 08:56:47 -379.990996 23.750137 BFGS: 154 08:56:47 -380.574153 23.690360 BFGS: 155 08:56:47 -381.145829 23.665439 BFGS: 156 08:56:47 -381.712512 23.633947 BFGS: 157 08:56:47 -382.277998 23.610750 BFGS: 158 08:56:47 -382.841456 23.577363 BFGS: 159 08:56:47 -383.407659 23.553565 BFGS: 160 08:56:47 -383.977125 23.517143 BFGS: 161 08:56:47 -384.550749 23.482785 BFGS: 162 08:56:47 -385.131942 23.436041 BFGS: 163 08:56:48 -385.718006 23.391063 BFGS: 164 08:56:48 -386.313826 23.332822 BFGS: 165 08:56:48 -386.918334 23.272785 BFGS: 166 08:56:49 -387.535988 23.195430 BFGS: 167 08:56:49 -388.163831 23.124651 BFGS: 168 08:56:49 -388.807718 23.033626 BFGS: 169 08:56:50 -389.464112 22.949254 BFGS: 170 08:56:50 -390.138930 22.843278 BFGS: 171 08:56:51 -390.828399 22.743971 BFGS: 172 08:56:51 -391.539333 22.617404 BFGS: 173 08:56:51 -392.267835 22.499853 BFGS: 174 08:56:52 -393.017975 22.362490 BFGS: 175 08:56:52 -393.787300 22.230720 BFGS: 176 08:56:53 -394.580894 22.080844 BFGS: 177 08:56:53 -395.395752 21.935741 BFGS: 178 08:56:54 -396.237551 21.774278 BFGS: 179 08:56:54 -397.104050 21.613651 BFGS: 180 08:56:55 -398.001078 21.445209 BFGS: 181 08:56:55 -398.924862 21.264213 BFGS: 182 08:56:56 -399.881388 21.086325 BFGS: 183 08:56:56 -400.868194 20.891198 BFGS: 184 08:56:57 -401.891300 20.720144 BFGS: 185 08:56:57 -402.945058 20.504350 BFGS: 186 08:56:57 -404.041850 20.328946 BFGS: 187 08:56:58 -405.170592 20.082958 BFGS: 188 08:56:58 -406.350577 19.933316 BFGS: 189 08:56:59 -407.558486 19.624190 BFGS: 190 08:56:59 -408.842292 19.610265 BFGS: 191 08:57:00 -410.132117 18.424382 BFGS: 192 08:57:00 -411.449793 17.599579 BFGS: 193 08:57:01 -412.589981 16.859964 BFGS: 194 08:57:01 -413.878521 16.599226 BFGS: 195 08:57:01 -415.180096 17.357223 BFGS: 196 08:57:02 -416.479668 18.016461 BFGS: 197 08:57:02 -417.650443 19.889429 BFGS: 198 08:57:02 -419.080142 19.103618 BFGS: 199 08:57:03 -420.464661 18.641223 BFGS: 200 08:57:03 -421.938484 17.982571 BFGS: 201 08:57:03 -423.425822 18.872965 BFGS: 202 08:57:04 -424.998832 19.194089 BFGS: 203 08:57:04 -426.534637 19.442692 BFGS: 204 08:57:04 -428.055579 19.663137 BFGS: 205 08:57:05 -429.573532 19.884103 BFGS: 206 08:57:05 -431.089432 20.098927 BFGS: 207 08:57:06 -432.601824 20.309246 BFGS: 208 08:57:07 -434.110204 20.515933 BFGS: 209 08:57:07 -435.614048 20.713550 BFGS: 210 08:57:07 -437.112274 20.917651 BFGS: 211 08:57:08 -438.606069 21.109495 BFGS: 212 08:57:08 -440.093482 21.305440 BFGS: 213 08:57:09 -441.575202 21.501123 BFGS: 214 08:57:09 -443.052062 21.701818 BFGS: 215 08:57:09 -444.523983 21.910679 BFGS: 216 08:57:10 -445.992295 22.129858 BFGS: 217 08:57:10 -447.458745 22.360214 BFGS: 218 08:57:11 -448.925343 22.605686 BFGS: 219 08:57:11 -450.393812 22.868085 BFGS: 220 08:57:12 -451.866826 23.139397 BFGS: 221 08:57:12 -453.346323 23.430293 BFGS: 222 08:57:12 -454.835154 23.735874 BFGS: 223 08:57:13 -456.334250 24.059459 BFGS: 224 08:57:13 -457.846162 24.394359 BFGS: 225 08:57:14 -459.357025 24.735843 BFGS: 226 08:57:14 -460.849996 25.081156 BFGS: 227 08:57:14 -462.321155 25.428863 BFGS: 228 08:57:15 -463.769032 25.756325 BFGS: 229 08:57:15 -465.187837 26.086385 BFGS: 230 08:57:15 -466.572298 26.392149 BFGS: 231 08:57:16 -467.910748 26.687296 BFGS: 232 08:57:16 -469.181633 26.949703 BFGS: 233 08:57:16 -470.351318 27.194847 BFGS: 234 08:57:16 -471.573420 27.337368 BFGS: 235 08:57:17 -472.745613 27.531975 BFGS: 236 08:57:18 -473.863049 27.643748 BFGS: 237 08:57:18 -474.905665 27.741793 BFGS: 238 08:57:19 -476.253316 27.946276 BFGS: 239 08:57:19 -477.445808 28.049108 BFGS: 240 08:57:20 -478.641634 28.143610 BFGS: 241 08:57:21 -479.840278 28.220877 BFGS: 242 08:57:21 -481.040898 28.283851 BFGS: 243 08:57:21 -482.241156 28.318169 BFGS: 244 08:57:22 -483.436806 28.330616 BFGS: 245 08:57:22 -484.633996 28.315360 BFGS: 246 08:57:23 -485.838071 28.327846 BFGS: 247 08:57:24 -487.044064 29.227919 BFGS: 248 08:57:24 -488.268580 30.160123 BFGS: 249 08:57:25 -489.500913 31.122075 BFGS: 250 08:57:25 -490.736649 32.104058 BFGS: 251 08:57:25 -491.992917 33.125323 BFGS: 252 08:57:25 -493.258901 34.183978 BFGS: 253 08:57:25 -494.539614 35.283828 BFGS: 254 08:57:25 -495.844872 36.448954 BFGS: 255 08:57:25 -497.147725 37.645828 BFGS: 256 08:57:25 -498.455238 38.887933 BFGS: 257 08:57:26 -499.760935 40.167292 BFGS: 258 08:57:26 -501.056321 41.473102 BFGS: 259 08:57:26 -502.359443 42.835854 BFGS: 260 08:57:26 -503.629433 44.202632 BFGS: 261 08:57:26 -504.892472 45.600374 BFGS: 262 08:57:27 -506.141206 47.019576 BFGS: 263 08:57:27 -507.359291 48.437113 BFGS: 264 08:57:28 -508.567356 49.875924 BFGS: 265 08:57:28 -509.754788 51.312977 BFGS: 266 08:57:28 -510.944490 52.773733 BFGS: 267 08:57:29 -512.121302 54.228588 BFGS: 268 08:57:29 -513.308688 55.709496 BFGS: 269 08:57:29 -514.501572 57.194532 BFGS: 270 08:57:30 -515.713365 58.702899 BFGS: 271 08:57:30 -516.939141 60.207449 BFGS: 272 08:57:30 -518.147694 61.673871 BFGS: 273 08:57:31 -519.379640 63.126373 BFGS: 274 08:57:31 -520.575006 64.489857 BFGS: 275 08:57:31 -521.810026 65.829173 BFGS: 276 08:57:32 -522.968619 67.022851 BFGS: 277 08:57:32 -524.176701 68.157696 BFGS: 278 08:57:32 -525.303328 69.107083 BFGS: 279 08:57:33 -526.440129 69.913933 BFGS: 280 08:57:33 -527.514175 70.531831 BFGS: 281 08:57:33 -528.574046 70.980006 BFGS: 282 08:57:33 -529.587565 71.256949 BFGS: 283 08:57:34 -530.578213 71.389794 BFGS: 284 08:57:34 -531.536729 71.394875 BFGS: 285 08:57:34 -532.476336 71.292964 BFGS: 286 08:57:35 -533.394736 71.110380 BFGS: 287 08:57:35 -534.298374 70.860126 BFGS: 288 08:57:35 -535.187696 70.562687 BFGS: 289 08:57:36 -536.068757 70.222598 BFGS: 290 08:57:36 -536.939540 69.852964 BFGS: 291 08:57:36 -537.805652 69.461628 BFGS: 292 08:57:37 -538.665521 69.062057 BFGS: 293 08:57:37 -539.522631 68.643141 BFGS: 294 08:57:37 -540.374280 68.226208 BFGS: 295 08:57:38 -541.225648 67.796356 BFGS: 296 08:57:38 -542.076152 67.361924 BFGS: 297 08:57:38 -542.926722 66.924264 BFGS: 298 08:57:39 -543.778109 66.489758 BFGS: 299 08:57:39 -544.628889 66.063168 BFGS: 300 08:57:39 -545.482416 65.629533 BFGS: 301 08:57:40 -546.338579 65.187007 BFGS: 302 08:57:40 -547.200632 64.737790 BFGS: 303 08:57:40 -548.063454 64.278377 BFGS: 304 08:57:40 -548.933204 63.809052 BFGS: 305 08:57:41 -549.808077 63.320814 BFGS: 306 08:57:41 -550.681519 62.829665 BFGS: 307 08:57:41 -551.567584 62.309355 BFGS: 308 08:57:42 -552.452704 61.792565 BFGS: 309 08:57:42 -553.347583 61.250071 BFGS: 310 08:57:42 -554.242651 60.703977 BFGS: 311 08:57:43 -555.146457 60.140717 BFGS: 312 08:57:43 -556.052308 59.565282 BFGS: 313 08:57:44 -556.965779 58.973880 BFGS: 314 08:57:44 -557.879766 58.376623 BFGS: 315 08:57:44 -558.804499 57.765791 BFGS: 316 08:57:44 -559.727758 57.150700 BFGS: 317 08:57:45 -560.660790 56.519532 BFGS: 318 08:57:45 -561.595102 55.885412 BFGS: 319 08:57:46 -562.538335 55.241841 BFGS: 320 08:57:46 -563.481713 54.594652 BFGS: 321 08:57:47 -564.432007 53.939729 BFGS: 322 08:57:47 -565.386796 53.270853 BFGS: 323 08:57:47 -566.348906 52.603509 BFGS: 324 08:57:48 -567.314532 51.919803 BFGS: 325 08:57:48 -568.287613 51.239939 BFGS: 326 08:57:49 -569.265133 50.540751 BFGS: 327 08:57:49 -570.248760 49.853557 BFGS: 328 08:57:50 -571.239582 49.129996 BFGS: 329 08:57:50 -572.239570 48.419938 BFGS: 330 08:57:51 -573.242909 47.682146 BFGS: 331 08:57:51 -574.257014 46.953590 BFGS: 332 08:57:51 -575.273259 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7.087291 BFGS: 1009 09:03:00 -1141.774814 6.890002 BFGS: 1010 09:03:00 -1141.934590 6.674001 BFGS: 1011 09:03:00 -1142.078748 6.461521 BFGS: 1012 09:03:01 -1142.228788 6.233558 BFGS: 1013 09:03:01 -1142.366832 6.009076 BFGS: 1014 09:03:02 -1142.505473 5.773984 BFGS: 1015 09:03:02 -1142.636666 5.538266 BFGS: 1016 09:03:03 -1142.767259 5.290973 BFGS: 1017 09:03:03 -1142.889452 5.046006 BFGS: 1018 09:03:04 -1143.010840 4.786738 BFGS: 1019 09:03:04 -1143.122511 4.539912 BFGS: 1020 09:03:05 -1143.234390 4.273714 BFGS: 1021 09:03:05 -1143.334345 4.022607 BFGS: 1022 09:03:05 -1143.435472 3.744487 BFGS: 1023 09:03:06 -1143.523341 3.498288 BFGS: 1024 09:03:06 -1143.614387 3.210923 BFGS: 1025 09:03:07 -1143.689584 2.966242 BFGS: 1026 09:03:07 -1143.769071 2.676865 BFGS: 1027 09:03:08 -1143.831185 2.576359 BFGS: 1028 09:03:08 -1143.902959 2.267633 BFGS: 1029 09:03:08 -1143.947754 2.344200 BFGS: 1030 09:03:09 -1144.008854 1.930720 BFGS: 1031 09:03:09 -1144.044842 1.964903 BFGS: 1032 09:03:09 -1144.083433 1.767558 BFGS: 1033 09:03:10 -1144.112954 1.658584 BFGS: 1034 09:03:10 -1144.138770 1.494845 BFGS: 1035 09:03:10 -1144.159553 1.334286 BFGS: 1036 09:03:11 -1144.176784 1.131472 BFGS: 1037 09:03:11 -1144.190897 0.916159 BFGS: 1038 09:03:11 -1144.203728 0.764627 BFGS: 1039 09:03:12 -1144.216506 0.752234 BFGS: 1040 09:03:13 -1144.230566 0.615396 BFGS: 1041 09:03:13 -1144.239980 0.392941 BFGS: 1042 09:03:13 -1144.244832 0.169188 BFGS: 1043 09:03:14 -1144.245848 0.136929 BFGS: 1044 09:03:14 -1144.246162 0.043800 BFGS: 1045 09:03:14 -1144.246234 0.033998 BFGS: 1046 09:03:15 -1144.246270 0.019938 BFGS: 1047 09:03:15 -1144.246278 0.014114 BFGS: 1048 09:03:15 -1144.246280 0.006928 BFGS: 1049 09:03:16 -1144.246282 0.003871 BFGS: 1050 09:03:16 -1144.246282 0.002212 BFGS: 1051 09:03:17 -1144.246282 0.000465 BFGS: 1052 09:03:17 -1144.246282 0.000195 BFGS: 1053 09:03:17 -1144.246282 0.000055 BFGS: 1054 09:03:18 -1144.246282 0.000015 BFGS: 1055 09:03:18 -1144.246282 0.000004 BFGS: 1056 09:03:19 -1144.246282 0.000002 BFGS: 1057 09:03:19 -1144.246282 0.000001 BFGS: 1058 09:03:20 -1144.246282 0.000000 BFGS: 1059 09:03:20 -1144.246282 0.000000 BFGS: 1060 09:03:21 -1144.246282 0.000000 BFGS: 1061 09:03:21 -1144.246282 0.000000 BFGS: 1062 09:03:22 -1144.246282 0.000000 BFGS: 1063 09:03:22 -1144.246282 0.000000 BFGS: 1064 09:03:23 -1144.246282 0.000000 BFGS: 1065 09:03:23 -1144.246282 0.000000 Minimization converged after 1065 steps. Maximum force component: 8.710579330582518e-09 eV/Angstrom Maximum stress component: 1.3310794692191347e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P'] basis = [[0.38467182 0.21414447 0.4368185 ] [0.61532818 0.71414447 0.0631815 ] [0.61532818 0.78585553 0.5631815 ] [0.38467182 0.28585553 0.9368185 ] [0.54872119 0.4346954 0.97329813] [0.45127881 0.9346954 0.52670187] [0.45127881 0.5653046 0.02670187] [0.54872119 0.0653046 0.47329813] [0.66899149 0.35972629 0.15974982] [0.33100851 0.85972629 0.34025018] [0.33100851 0.64027371 0.84025018] [0.66899149 0.14027371 0.65974982] [0.42593321 0.60083015 0.15224099] [0.57406679 0.10083015 0.34775901] [0.57406679 0.39916985 0.84775901] [0.42593321 0.89916985 0.65224099] [0.65037895 0.77054419 0.4441587 ] [0.34962105 0.27054419 0.0558413 ] [0.34962105 0.22945581 0.5558413 ] [0.65037895 0.72945581 0.9441587 ] [0.22514839 0.84905446 0.02102693] [0.77485161 0.34905446 0.47897307] [0.77485161 0.15094554 0.97897307] [0.22514839 0.65094554 0.52102693] [0.11924758 0.98279427 0.42516766] [0.88075242 0.48279427 0.07483234] [0.88075242 0.01720573 0.57483234] [0.11924758 0.51720573 0.92516766] [0.92684505 0.98839962 0.18179227] [0.07315495 0.48839962 0.31820773] [0.07315495 0.01160038 0.81820773] [0.92684505 0.51160038 0.68179227]] cellpar = Cell([[2.0906745977450014, -9.918911363808631e-17, -0.463619160108781], [3.2367187015246894e-17, 3.225308424299616, 4.8608176006263315e-17], [-0.08632252072470162, 1.4902223771803792e-16, 7.722502167980318]]) forces = [[ 3.29589874e-09 -3.85927569e-09 1.72885826e-09] [-3.29589874e-09 -3.85927569e-09 -1.72885826e-09] [-3.29589874e-09 3.85927569e-09 -1.72885826e-09] [ 3.29589874e-09 3.85927569e-09 1.72885826e-09] [ 2.27700974e-09 3.98568658e-10 -8.71057933e-09] [-2.27700974e-09 3.98568658e-10 8.71057933e-09] [-2.27700974e-09 -3.98568658e-10 8.71057933e-09] [ 2.27700974e-09 -3.98568658e-10 -8.71057933e-09] [ 2.01356809e-09 -2.10669586e-09 -1.15123880e-09] [-2.01356809e-09 -2.10669586e-09 1.15123880e-09] [-2.01356809e-09 2.10669586e-09 1.15123880e-09] [ 2.01356809e-09 2.10669586e-09 -1.15123880e-09] [-5.22619006e-09 2.68134126e-09 2.86328906e-09] [ 5.22619006e-09 2.68134126e-09 -2.86328906e-09] [ 5.22619006e-09 -2.68134126e-09 -2.86328906e-09] [-5.22619006e-09 -2.68134126e-09 2.86328906e-09] [-2.47468064e-09 -7.80576652e-10 -1.37222077e-09] [ 2.47468064e-09 -7.80576652e-10 1.37222077e-09] [ 2.47468064e-09 7.80576652e-10 1.37222077e-09] [-2.47468064e-09 7.80576652e-10 -1.37222077e-09] [-7.29714596e-11 1.99390959e-09 2.39456218e-09] [ 7.29714596e-11 1.99390959e-09 -2.39456218e-09] [ 7.29714596e-11 -1.99390959e-09 -2.39456218e-09] [-7.29714596e-11 -1.99390959e-09 2.39456218e-09] [ 3.41164713e-09 1.07722602e-09 -7.15913753e-10] [-3.41164713e-09 1.07722602e-09 7.15913753e-10] [-3.41164713e-09 -1.07722602e-09 7.15913753e-10] [ 3.41164713e-09 -1.07722602e-09 -7.15913753e-10] [-2.03600701e-10 2.07041311e-09 -5.08305694e-09] [ 2.03600701e-10 2.07041311e-09 5.08305694e-09] [ 2.03600701e-10 -2.07041311e-09 5.08305694e-09] [-2.03600701e-10 -2.07041311e-09 -5.08305694e-09]] stress = [ 7.85666756e-10 1.33107947e-09 2.68404782e-11 -1.52971083e-27 1.78164942e-10 2.44515056e-26] energy per atom = -35.757696312718274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0