element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP28_62_5c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1479', '0.35737443', '1.0385006', '0.24552856', '0.36801858', '0.49967881', '0.2364218', '0.29289269', '0.61713307', '0.57036884', '0.53492944', '0.93711422', '0.541621', '0.37529036', '0.48736925', '0.070927958', '0.39981963'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.24552856 0.25 0.36801858] [0.49967881 0.25 0.2364218 ] [0.29289269 0.25 0.61713307] [0.57036884 0.25 0.53492944] [0.93711422 0.25 0.541621 ] [0.37529036 0.25 0.48736925] [0.07092796 0.25 0.39981963]] spacegroup = 62 cell = [[10.1479, 0, 0], [0, 3.6266, 0], [0, 0, 10.5386]] ========================================= Step Time Energy fmax BFGS: 0 17:38:31 866.725249 1006.242064 BFGS: 1 17:38:32 373.450011 434.499852 BFGS: 2 17:38:32 310.601225 449.798618 BFGS: 3 17:38:33 281.016782 543.411080 BFGS: 4 17:38:34 240.601160 506.180337 BFGS: 5 17:38:35 201.249929 488.793617 BFGS: 6 17:38:35 153.697976 451.403385 BFGS: 7 17:38:36 108.537279 411.118542 BFGS: 8 17:38:37 65.317499 369.968589 BFGS: 9 17:38:37 25.967259 332.011320 BFGS: 10 17:38:38 -3.671888 306.317931 BFGS: 11 17:38:39 -25.860328 289.171509 BFGS: 12 17:38:40 -44.736951 276.920057 BFGS: 13 17:38:40 -62.287034 265.941874 BFGS: 14 17:38:41 -79.481749 254.502444 BFGS: 15 17:38:42 -96.866350 241.552569 BFGS: 16 17:38:43 -114.393454 226.766596 BFGS: 17 17:38:43 -132.012700 210.411756 BFGS: 18 17:38:44 -149.130048 193.144960 BFGS: 19 17:38:45 -165.472584 175.782112 BFGS: 20 17:38:45 -180.494704 159.223033 BFGS: 21 17:38:46 -194.134851 144.013141 BFGS: 22 17:38:47 -206.328779 130.496364 BFGS: 23 17:38:48 -217.277748 118.635003 BFGS: 24 17:38:49 -227.159776 108.247125 BFGS: 25 17:38:49 -236.161804 99.022979 BFGS: 26 17:38:50 -244.426468 90.583166 BFGS: 27 17:38:51 -251.497488 83.119806 BFGS: 28 17:38:51 -257.032658 76.984275 BFGS: 29 17:38:52 -261.479490 72.020318 BFGS: 30 17:38:53 -264.992198 68.289539 BFGS: 31 17:38:54 -267.999405 65.358175 BFGS: 32 17:38:54 -270.705601 62.976911 BFGS: 33 17:38:55 -273.221455 60.986599 BFGS: 34 17:38:56 -275.616293 59.271823 BFGS: 35 17:38:57 -277.935730 57.757224 BFGS: 36 17:38:58 -280.211013 56.384800 BFGS: 37 17:38:59 -282.466414 55.103359 BFGS: 38 17:39:00 -284.664395 54.038246 BFGS: 39 17:39:00 -286.814799 53.166517 BFGS: 40 17:39:01 -288.934509 52.445528 BFGS: 41 17:39:02 -291.043276 51.827484 BFGS: 42 17:39:03 -293.156762 51.274469 BFGS: 43 17:39:04 -295.285320 50.772433 BFGS: 44 17:39:05 -297.441547 50.276328 BFGS: 45 17:39:06 -299.623108 49.799195 BFGS: 46 17:39:06 -301.836413 49.329615 BFGS: 47 17:39:07 -304.078026 48.878085 BFGS: 48 17:39:08 -306.353940 48.425339 BFGS: 49 17:39:09 -308.663807 47.971969 BFGS: 50 17:39:10 -311.004826 47.523980 BFGS: 51 17:39:11 -313.375824 47.078508 BFGS: 52 17:39:12 -315.774432 46.633620 BFGS: 53 17:39:13 -318.200722 46.191039 BFGS: 54 17:39:14 -320.649266 45.750725 BFGS: 55 17:39:15 -323.121023 45.309684 BFGS: 56 17:39:16 -325.607305 44.870647 BFGS: 57 17:39:17 -328.104348 44.428505 BFGS: 58 17:39:18 -330.607078 43.988351 BFGS: 59 17:39:19 -333.113462 43.539718 BFGS: 60 17:39:20 -335.614327 43.092580 BFGS: 61 17:39:21 -338.104607 42.640601 BFGS: 62 17:39:22 -340.574236 42.189784 BFGS: 63 17:39:22 -343.017909 41.741857 BFGS: 64 17:39:23 -345.432305 41.298648 BFGS: 65 17:39:24 -347.813297 40.863823 BFGS: 66 17:39:25 -350.159341 40.439878 BFGS: 67 17:39:26 -352.468095 40.030720 BFGS: 68 17:39:27 -354.740812 39.638672 BFGS: 69 17:39:28 -356.980334 39.269734 BFGS: 70 17:39:28 -359.193257 38.909396 BFGS: 71 17:39:29 -361.377490 38.568016 BFGS: 72 17:39:30 -363.537232 38.243113 BFGS: 73 17:39:31 -365.675785 37.936753 BFGS: 74 17:39:32 -367.798632 37.639343 BFGS: 75 17:39:32 -369.906260 37.355147 BFGS: 76 17:39:33 -371.999071 37.082575 BFGS: 77 17:39:34 -374.078501 36.820889 BFGS: 78 17:39:35 -376.146049 36.569029 BFGS: 79 17:39:36 -378.203024 36.326005 BFGS: 80 17:39:37 -380.250576 36.090916 BFGS: 81 17:39:38 -382.289824 35.862918 BFGS: 82 17:39:38 -384.323152 35.639742 BFGS: 83 17:39:39 -386.349404 35.423389 BFGS: 84 17:39:40 -388.373013 35.210367 BFGS: 85 17:39:41 -390.391693 35.003020 BFGS: 86 17:39:42 -392.407644 34.796911 BFGS: 87 17:39:43 -394.422013 34.601505 BFGS: 88 17:39:43 -396.439598 34.389025 BFGS: 89 17:39:44 -398.452913 34.190790 BFGS: 90 17:39:45 -400.466325 33.993344 BFGS: 91 17:39:46 -402.480029 33.797796 BFGS: 92 17:39:47 -404.494890 33.603738 BFGS: 93 17:39:48 -406.511950 33.411082 BFGS: 94 17:39:49 -408.532325 33.218051 BFGS: 95 17:39:49 -410.557756 33.024400 BFGS: 96 17:39:50 -412.585297 32.835509 BFGS: 97 17:39:51 -414.616592 32.647488 BFGS: 98 17:39:52 -416.654573 32.460110 BFGS: 99 17:39:52 -418.696551 32.276585 BFGS: 100 17:39:53 -420.746470 32.089010 BFGS: 101 17:39:54 -422.799431 31.909227 BFGS: 102 17:39:55 -424.858152 31.732920 BFGS: 103 17:39:55 -426.922073 31.559445 BFGS: 104 17:39:56 -428.994525 31.386858 BFGS: 105 17:39:57 -431.072336 31.219692 BFGS: 106 17:39:58 -433.159860 31.058500 BFGS: 107 17:39:59 -435.254327 30.900242 BFGS: 108 17:40:00 -437.354671 30.749498 BFGS: 109 17:40:01 -439.466014 30.601945 BFGS: 110 17:40:02 -441.584281 30.468523 BFGS: 111 17:40:03 -443.717724 30.334243 BFGS: 112 17:40:04 -445.860554 30.202186 BFGS: 113 17:40:05 -448.013089 30.084728 BFGS: 114 17:40:05 -450.178846 29.975934 BFGS: 115 17:40:06 -452.358805 29.872514 BFGS: 116 17:40:07 -454.555975 29.782875 BFGS: 117 17:40:08 -456.771129 29.705845 BFGS: 118 17:40:09 -459.010984 29.629610 BFGS: 119 17:40:10 -461.271025 29.582554 BFGS: 120 17:40:11 -463.569775 29.526310 BFGS: 121 17:40:12 -465.897175 29.496981 BFGS: 122 17:40:13 -468.262551 29.476413 BFGS: 123 17:40:14 -470.669318 29.473814 BFGS: 124 17:40:15 -473.124849 29.476590 BFGS: 125 17:40:16 -475.631882 29.496523 BFGS: 126 17:40:17 -478.201358 29.520959 BFGS: 127 17:40:18 -480.839780 29.540248 BFGS: 128 17:40:19 -483.554186 29.543378 BFGS: 129 17:40:20 -486.343592 29.508534 BFGS: 130 17:40:20 -489.205620 29.426618 BFGS: 131 17:40:21 -492.132446 29.260917 BFGS: 132 17:40:22 -495.099833 28.897289 BFGS: 133 17:40:23 -497.932424 27.204327 BFGS: 134 17:40:24 -501.047251 27.439939 BFGS: 135 17:40:25 -504.273318 27.579231 BFGS: 136 17:40:26 -507.638250 27.770554 BFGS: 137 17:40:27 -511.166628 27.981859 BFGS: 138 17:40:28 -514.852935 28.120005 BFGS: 139 17:40:29 -518.171752 27.667913 BFGS: 140 17:40:30 -521.300662 26.933362 BFGS: 141 17:40:31 -524.336841 26.123287 BFGS: 142 17:40:32 -527.337928 25.311351 BFGS: 143 17:40:33 -530.337221 24.524081 BFGS: 144 17:40:34 -533.342795 23.774862 BFGS: 145 17:40:35 -536.358941 23.059109 BFGS: 146 17:40:36 -539.402255 22.380435 BFGS: 147 17:40:37 -542.342857 22.195873 BFGS: 148 17:40:38 -545.158853 22.054585 BFGS: 149 17:40:39 -547.851591 21.888395 BFGS: 150 17:40:40 -550.441584 21.730192 BFGS: 151 17:40:41 -552.925638 21.544621 BFGS: 152 17:40:42 -555.330677 21.384848 BFGS: 153 17:40:43 -557.644419 21.156023 BFGS: 154 17:40:43 -559.894223 20.968030 BFGS: 155 17:40:44 -562.063180 20.708440 BFGS: 156 17:40:45 -564.176229 20.497728 BFGS: 157 17:40:46 -566.218382 20.226204 BFGS: 158 17:40:47 -568.207853 19.978558 BFGS: 159 17:40:48 -570.137307 19.700505 BFGS: 160 17:40:49 -572.017585 19.426691 BFGS: 161 17:40:50 -573.845486 19.132407 BFGS: 162 17:40:51 -575.627923 18.837650 BFGS: 163 17:40:52 -577.363029 18.525712 BFGS: 164 17:40:53 -579.056791 18.212682 BFGS: 165 17:40:54 -580.709481 17.887668 BFGS: 166 17:40:55 -582.323103 17.557843 BFGS: 167 17:40:56 -583.899745 17.220045 BFGS: 168 17:40:57 -585.440712 16.889545 BFGS: 169 17:40:58 -586.949388 16.535360 BFGS: 170 17:40:59 -588.427650 16.181225 BFGS: 171 17:41:00 -589.875666 15.815460 BFGS: 172 17:41:01 -591.296141 15.451696 BFGS: 173 17:41:02 -592.689021 15.468469 BFGS: 174 17:41:03 -594.058310 15.519609 BFGS: 175 17:41:04 -595.402585 15.593959 BFGS: 176 17:41:05 -596.725296 15.689067 BFGS: 177 17:41:06 -598.027766 15.803779 BFGS: 178 17:41:08 -599.312597 15.947226 BFGS: 179 17:41:09 -600.580723 16.109967 BFGS: 180 17:41:10 -601.835034 16.305427 BFGS: 181 17:41:11 -603.075425 16.514303 BFGS: 182 17:41:12 -604.306079 16.758796 BFGS: 183 17:41:14 -605.526152 17.019998 BFGS: 184 17:41:15 -606.740843 17.313308 BFGS: 185 17:41:16 -607.950175 17.623372 BFGS: 186 17:41:17 -609.158934 17.971344 BFGS: 187 17:41:18 -610.367707 18.334280 BFGS: 188 17:41:19 -611.550062 18.573070 BFGS: 189 17:41:21 -612.696492 18.752408 BFGS: 190 17:41:22 -613.990602 19.500340 BFGS: 191 17:41:23 -615.318228 20.135434 BFGS: 192 17:41:24 -616.699499 20.967443 BFGS: 193 17:41:25 -618.112171 21.712391 BFGS: 194 17:41:26 -619.590191 22.611668 BFGS: 195 17:41:27 -621.108028 23.427375 BFGS: 196 17:41:28 -622.715232 24.411538 BFGS: 197 17:41:29 -624.375545 25.299567 BFGS: 198 17:41:30 -626.170312 26.461141 BFGS: 199 17:41:31 -627.836313 27.174805 BFGS: 200 17:41:32 -629.519438 28.160808 BFGS: 201 17:41:33 -631.174311 29.001754 BFGS: 202 17:41:34 -632.635087 29.698192 BFGS: 203 17:41:35 -634.006139 30.280844 BFGS: 204 17:41:36 -635.319845 30.835879 BFGS: 205 17:41:38 -636.626560 31.403134 BFGS: 206 17:41:39 -637.929433 32.011399 BFGS: 207 17:41:40 -639.259369 32.672402 BFGS: 208 17:41:40 -640.607183 33.398057 BFGS: 209 17:41:41 -641.995125 34.173084 BFGS: 210 17:41:42 -643.405246 35.000151 BFGS: 211 17:41:44 -644.855589 35.886649 BFGS: 212 17:41:45 -646.309242 36.762625 BFGS: 213 17:41:46 -647.776935 37.625913 BFGS: 214 17:41:47 -649.155580 38.320880 BFGS: 215 17:41:48 -650.497448 38.862491 BFGS: 216 17:41:49 -651.585154 38.946609 BFGS: 217 17:41:50 -652.742283 38.896070 BFGS: 218 17:41:51 -653.533089 38.236571 BFGS: 219 17:41:52 -654.568567 37.562970 BFGS: 220 17:41:53 -655.536724 36.490032 BFGS: 221 17:41:54 -656.815045 35.353090 BFGS: 222 17:41:55 -658.314387 34.199033 BFGS: 223 17:41:56 -659.994222 33.647449 BFGS: 224 17:41:58 -661.807587 32.774884 BFGS: 225 17:41:59 -663.456318 31.834054 BFGS: 226 17:42:00 -665.150832 30.702948 BFGS: 227 17:42:01 -666.775654 29.531363 BFGS: 228 17:42:02 -668.377233 28.268059 BFGS: 229 17:42:03 -669.928376 26.980806 BFGS: 230 17:42:04 -671.440939 25.612791 BFGS: 231 17:42:06 -672.907816 24.197880 BFGS: 232 17:42:07 -674.332860 22.666904 BFGS: 233 17:42:08 -675.715614 21.044155 BFGS: 234 17:42:09 -677.030340 19.292521 BFGS: 235 17:42:10 -677.992087 18.123920 BFGS: 236 17:42:12 -678.763400 17.841945 BFGS: 237 17:42:13 -679.428089 17.739970 BFGS: 238 17:42:14 -680.024977 17.721329 BFGS: 239 17:42:15 -680.574500 17.793748 BFGS: 240 17:42:16 -681.084446 17.881350 BFGS: 241 17:42:17 -681.564720 18.004060 BFGS: 242 17:42:18 -682.018197 18.113078 BFGS: 243 17:42:19 -682.453112 18.231328 BFGS: 244 17:42:20 -682.871634 18.334066 BFGS: 245 17:42:22 -683.275461 18.426290 BFGS: 246 17:42:23 -683.664376 18.498304 BFGS: 247 17:42:24 -684.042083 18.565901 BFGS: 248 17:42:25 -684.413508 18.616769 BFGS: 249 17:42:27 -684.781495 18.658701 BFGS: 250 17:42:28 -685.147753 18.693379 BFGS: 251 17:42:29 -685.513373 18.724713 BFGS: 252 17:42:30 -685.879550 18.745876 BFGS: 253 17:42:31 -686.247327 18.760592 BFGS: 254 17:42:32 -686.616611 18.768432 BFGS: 255 17:42:33 -686.988423 18.772164 BFGS: 256 17:42:34 -687.362995 18.768292 BFGS: 257 17:42:36 -687.740153 18.760175 BFGS: 258 17:42:37 -688.118580 18.745327 BFGS: 259 17:42:37 -688.501569 18.724186 BFGS: 260 17:42:39 -688.890305 18.697482 BFGS: 261 17:42:40 -689.287710 18.664185 BFGS: 262 17:42:41 -689.695679 18.632310 BFGS: 263 17:42:42 -690.113282 18.583774 BFGS: 264 17:42:43 -690.542004 18.526544 BFGS: 265 17:42:44 -690.982717 18.460908 BFGS: 266 17:42:45 -691.436785 18.386079 BFGS: 267 17:42:46 -691.905458 18.301886 BFGS: 268 17:42:47 -692.390018 18.208990 BFGS: 269 17:42:49 -692.891422 18.102451 BFGS: 270 17:42:50 -693.410005 17.990321 BFGS: 271 17:42:51 -693.946554 17.868922 BFGS: 272 17:42:52 -694.499601 17.736565 BFGS: 273 17:42:53 -695.072003 17.596168 BFGS: 274 17:42:54 -695.662698 17.444676 BFGS: 275 17:42:55 -696.271447 17.290628 BFGS: 276 17:42:56 -696.899516 17.123185 BFGS: 277 17:42:57 -697.543812 16.947515 BFGS: 278 17:42:59 -698.204805 16.762866 BFGS: 279 17:43:00 -698.882325 16.568100 BFGS: 280 17:43:01 -699.573252 16.365688 BFGS: 281 17:43:02 -700.280538 16.152273 BFGS: 282 17:43:03 -700.999156 15.927958 BFGS: 283 17:43:05 -701.735162 15.689775 BFGS: 284 17:43:06 -702.476378 15.446245 BFGS: 285 17:43:07 -703.239837 15.186934 BFGS: 286 17:43:08 -703.921497 14.917450 BFGS: 287 17:43:09 -704.684104 14.955110 BFGS: 288 17:43:10 -705.493122 14.362156 BFGS: 289 17:43:12 -706.290130 14.057196 BFGS: 290 17:43:13 -707.085741 13.738587 BFGS: 291 17:43:14 -707.877296 13.402423 BFGS: 292 17:43:15 -708.661591 13.049821 BFGS: 293 17:43:16 -709.436131 12.673087 BFGS: 294 17:43:17 -710.196807 12.282387 BFGS: 295 17:43:18 -710.942584 11.858435 BFGS: 296 17:43:19 -711.670498 11.431145 BFGS: 297 17:43:21 -712.380648 10.951884 BFGS: 298 17:43:22 -713.068311 10.503835 BFGS: 299 17:43:23 -713.735208 9.948066 BFGS: 300 17:43:24 -714.374466 9.500281 BFGS: 301 17:43:25 -714.993719 8.872554 BFGS: 302 17:43:26 -715.583818 8.397724 BFGS: 303 17:43:27 -716.151068 7.758704 BFGS: 304 17:43:28 -716.690107 7.223718 BFGS: 305 17:43:29 -717.204536 6.592713 BFGS: 306 17:43:30 -717.692495 6.033307 BFGS: 307 17:43:31 -718.155866 5.564256 BFGS: 308 17:43:32 -718.595116 5.110197 BFGS: 309 17:43:33 -719.010709 4.640858 BFGS: 310 17:43:35 -719.403328 4.180167 BFGS: 311 17:43:36 -719.773688 3.720310 BFGS: 312 17:43:37 -720.122876 3.543753 BFGS: 313 17:43:38 -720.451802 3.372094 BFGS: 314 17:43:39 -720.761468 3.191058 BFGS: 315 17:43:40 -721.052463 3.014951 BFGS: 316 17:43:41 -721.326270 2.822178 BFGS: 317 17:43:42 -721.582974 2.639657 BFGS: 318 17:43:44 -721.824031 2.444718 BFGS: 319 17:43:45 -722.049032 2.265205 BFGS: 320 17:43:46 -722.259860 2.140059 BFGS: 321 17:43:47 -722.456642 2.645293 BFGS: 322 17:43:48 -722.641291 3.155888 BFGS: 323 17:43:49 -722.813088 3.627204 BFGS: 324 17:43:51 -722.974112 4.114534 BFGS: 325 17:43:52 -723.123352 4.554435 BFGS: 326 17:43:53 -723.263269 5.028410 BFGS: 327 17:43:54 -723.393219 5.432573 BFGS: 328 17:43:55 -723.515215 5.875040 BFGS: 329 17:43:56 -723.628415 6.254453 BFGS: 330 17:43:58 -723.734944 6.662641 BFGS: 331 17:43:58 -723.834273 7.028804 BFGS: 332 17:44:00 -723.928026 7.404371 BFGS: 333 17:44:01 -724.015959 7.735931 BFGS: 334 17:44:02 -724.099477 8.078870 BFGS: 335 17:44:03 -724.178433 8.386399 BFGS: 336 17:44:05 -724.253896 8.697617 BFGS: 337 17:44:06 -724.326132 8.982789 BFGS: 338 17:44:07 -724.395774 9.260948 BFGS: 339 17:44:08 -724.462982 9.523024 BFGS: 340 17:44:09 -724.528436 9.775125 BFGS: 341 17:44:11 -724.592414 10.012066 BFGS: 342 17:44:12 -724.655135 10.231973 BFGS: 343 17:44:13 -724.716999 10.447116 BFGS: 344 17:44:14 -724.778218 10.640820 BFGS: 345 17:44:15 -724.839601 10.842045 BFGS: 346 17:44:17 -724.900791 11.005300 BFGS: 347 17:44:18 -724.961873 11.181997 BFGS: 348 17:44:19 -725.023144 11.320773 BFGS: 349 17:44:20 -725.084896 11.473880 BFGS: 350 17:44:21 -725.146969 11.584991 BFGS: 351 17:44:22 -725.209652 11.713901 BFGS: 352 17:44:23 -725.272887 11.807358 BFGS: 353 17:44:24 -725.336728 11.907079 BFGS: 354 17:44:25 -725.401423 11.975578 BFGS: 355 17:44:26 -725.467122 12.054631 BFGS: 356 17:44:28 -725.533496 12.086317 BFGS: 357 17:44:29 -725.600681 12.131828 BFGS: 358 17:44:30 -725.668397 12.140485 BFGS: 359 17:44:31 -725.736939 12.156200 BFGS: 360 17:44:32 -725.806234 12.136906 BFGS: 361 17:44:33 -725.876198 12.120867 BFGS: 362 17:44:34 -725.946964 12.070183 BFGS: 363 17:44:35 -726.018757 12.018792 BFGS: 364 17:44:36 -726.091410 11.937596 BFGS: 365 17:44:37 -726.165346 11.856106 BFGS: 366 17:44:38 -726.240666 11.747576 BFGS: 367 17:44:39 -726.317349 11.781805 BFGS: 368 17:44:40 -726.395440 11.895929 BFGS: 369 17:44:42 -726.474794 12.020406 BFGS: 370 17:44:43 -726.555678 12.147185 BFGS: 371 17:44:44 -726.638652 12.279947 BFGS: 372 17:44:45 -726.723325 12.412648 BFGS: 373 17:44:46 -726.810590 12.565693 BFGS: 374 17:44:47 -726.900882 12.720877 BFGS: 375 17:44:48 -726.994156 12.883987 BFGS: 376 17:44:50 -727.091771 13.042124 BFGS: 377 17:44:51 -727.193150 13.211858 BFGS: 378 17:44:52 -727.301723 13.377618 BFGS: 379 17:44:53 -727.420985 13.545993 BFGS: 380 17:44:54 -727.555770 13.689864 BFGS: 381 17:44:55 -727.718393 13.814962 BFGS: 382 17:44:57 -727.937804 13.868351 BFGS: 383 17:44:58 -728.288650 14.282849 BFGS: 384 17:44:59 -729.021885 15.748272 BFGS: 385 17:45:01 -730.197404 16.463393 BFGS: 386 17:45:02 -730.884759 16.512400 BFGS: 387 17:45:03 -731.488920 16.554917 BFGS: 388 17:45:04 -732.035154 16.566632 BFGS: 389 17:45:06 -732.543543 16.580059 BFGS: 390 17:45:07 -733.017906 16.560759 BFGS: 391 17:45:08 -733.466784 16.532766 BFGS: 392 17:45:09 -733.890428 16.469698 BFGS: 393 17:45:11 -734.294762 16.393739 BFGS: 394 17:45:12 -734.677782 16.270618 BFGS: 395 17:45:13 -735.044881 16.123487 BFGS: 396 17:45:14 -735.393008 15.937157 BFGS: 397 17:45:15 -735.727372 15.729715 BFGS: 398 17:45:16 -736.043551 15.461219 BFGS: 399 17:45:18 -736.347247 15.177207 BFGS: 400 17:45:19 -736.634006 14.835883 BFGS: 401 17:45:20 -736.907343 14.465625 BFGS: 402 17:45:22 -737.164300 14.030217 BFGS: 403 17:45:23 -737.407514 13.571660 BFGS: 404 17:45:24 -737.634203 13.057190 BFGS: 405 17:45:26 -737.846531 12.513034 BFGS: 406 17:45:27 -738.041595 11.909463 BFGS: 407 17:45:28 -738.222928 11.288551 BFGS: 408 17:45:29 -738.387215 11.345645 BFGS: 409 17:45:31 -738.539583 11.465757 BFGS: 410 17:45:32 -738.677180 11.796295 BFGS: 411 17:45:33 -738.811164 11.823826 BFGS: 412 17:45:34 -738.943499 12.218520 BFGS: 413 17:45:35 -739.105097 11.948448 BFGS: 414 17:45:36 -739.290644 12.151213 BFGS: 415 17:45:38 -739.599286 11.683349 BFGS: 416 17:45:39 -739.795175 11.128719 BFGS: 417 17:45:40 -739.977659 10.945288 BFGS: 418 17:45:42 -740.181969 10.102875 BFGS: 419 17:45:43 -740.418793 10.032197 BFGS: 420 17:45:44 -740.641747 10.400946 BFGS: 421 17:45:45 -740.891941 10.541204 BFGS: 422 17:45:46 -741.047237 10.353148 BFGS: 423 17:45:48 -741.186450 10.001611 BFGS: 424 17:45:49 -741.322975 9.590099 BFGS: 425 17:45:50 -741.469395 9.182413 BFGS: 426 17:45:51 -741.643366 9.076559 BFGS: 427 17:45:53 -741.874532 9.446476 BFGS: 428 17:45:54 -742.143898 9.853552 BFGS: 429 17:45:55 -742.453744 9.606860 BFGS: 430 17:45:56 -742.614066 9.240159 BFGS: 431 17:45:58 -742.727614 8.717027 BFGS: 432 17:45:59 -742.815966 8.305888 BFGS: 433 17:46:00 -742.884680 7.826660 BFGS: 434 17:46:01 -742.936585 7.450394 BFGS: 435 17:46:02 -742.978918 7.014533 BFGS: 436 17:46:03 -743.018917 6.798734 BFGS: 437 17:46:04 -743.075044 6.589912 BFGS: 438 17:46:06 -743.135486 6.717906 BFGS: 439 17:46:07 -743.188342 6.850711 BFGS: 440 17:46:08 -743.250174 7.119111 BFGS: 441 17:46:09 -743.334865 7.106928 BFGS: 442 17:46:10 -743.450682 6.921396 BFGS: 443 17:46:11 -743.596534 6.425692 BFGS: 444 17:46:13 -743.772180 5.531594 BFGS: 445 17:46:14 -743.954613 4.071674 BFGS: 446 17:46:15 -744.053372 3.359076 BFGS: 447 17:46:16 -744.086537 3.259188 BFGS: 448 17:46:17 -744.106484 3.109467 BFGS: 449 17:46:18 -744.119370 3.106010 BFGS: 450 17:46:20 -744.140335 2.944583 BFGS: 451 17:46:21 -744.170186 2.653473 BFGS: 452 17:46:22 -744.202319 2.173925 BFGS: 453 17:46:23 -744.230804 1.781254 BFGS: 454 17:46:25 -744.252113 1.699635 BFGS: 455 17:46:26 -744.267320 1.776005 BFGS: 456 17:46:27 -744.282164 1.826413 BFGS: 457 17:46:28 -744.304905 1.797048 BFGS: 458 17:46:29 -744.342718 1.821366 BFGS: 459 17:46:30 -744.396222 1.682736 BFGS: 460 17:46:32 -744.445754 1.132963 BFGS: 461 17:46:33 -744.472220 0.410725 BFGS: 462 17:46:34 -744.478296 0.105037 BFGS: 463 17:46:35 -744.478941 0.036749 BFGS: 464 17:46:37 -744.479008 0.012509 BFGS: 465 17:46:38 -744.479015 0.001894 BFGS: 466 17:46:39 -744.479015 0.000466 BFGS: 467 17:46:40 -744.479015 0.000067 BFGS: 468 17:46:42 -744.479015 0.000019 BFGS: 469 17:46:42 -744.479015 0.000007 BFGS: 470 17:46:44 -744.479015 0.000001 BFGS: 471 17:46:45 -744.479015 0.000000 BFGS: 472 17:46:46 -744.479015 0.000000 BFGS: 473 17:46:47 -744.479015 0.000000 BFGS: 474 17:46:48 -744.479015 0.000000 BFGS: 475 17:46:49 -744.479015 0.000000 Minimization converged after 475 steps. Maximum force component: 5.753548433637315e-09 eV/Angstrom Maximum stress component: 2.303450824977696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.36509705 0.25 0.13489271] [0.13490295 0.75 0.63489271] [0.63490295 0.75 0.86510729] [0.86509705 0.25 0.36510729] [0.44393362 0.25 0.24960786] [0.05606638 0.75 0.74960786] [0.55606638 0.75 0.75039214] [0.94393362 0.25 0.25039214] [0.07132123 0.25 0.57433348] [0.42867877 0.75 0.07433348] [0.92867877 0.75 0.42566652] [0.57132123 0.25 0.92566652] [0.58206271 0.25 0.79663518] [0.91793729 0.75 0.29663518] [0.41793729 0.75 0.20336482] [0.08206271 0.25 0.70336482] [0.92707376 0.25 0.48462283] [0.57292624 0.75 0.98462283] [0.07292624 0.75 0.51537717] [0.42707376 0.25 0.01537717] [0.39275748 0.25 0.62007253] [0.10724252 0.75 0.12007253] [0.60724252 0.75 0.37992747] [0.89275748 0.25 0.87992747] [0.19530953 0.25 0.37233358] [0.30469047 0.75 0.87233358] [0.80469047 0.75 0.62766642] [0.69530953 0.25 0.12766642]] cellpar = Cell([[6.448686182354093, -2.37907599649946e-35, 0.0], [-2.5419005317638256e-37, 2.6624192555008177, 0.0], [0.0, 0.0, 10.102176028071488]]) forces = [[ 4.59354108e-10 -1.05013923e-30 3.43204915e-09] [-4.59354108e-10 1.69466819e-45 3.43204915e-09] [-4.59354108e-10 1.69466819e-45 -3.43204915e-09] [ 4.59354108e-10 -1.05013923e-30 -3.43204915e-09] [ 9.97115593e-11 -3.67860012e-46 -5.15651449e-09] [-9.97115593e-11 1.68022277e-29 -5.15651449e-09] [-9.97115593e-11 3.67860012e-46 5.15651449e-09] [ 9.97115593e-11 -1.68022277e-29 5.15651449e-09] [-3.22703395e-09 5.25069616e-31 -2.83245733e-09] [ 3.22703395e-09 1.57520885e-30 -2.83245733e-09] [ 3.22703395e-09 5.25069616e-31 2.83245733e-09] [-3.22703395e-09 7.87604424e-31 2.83245733e-09] [-1.46599003e-11 -2.10027846e-30 -1.17037109e-09] [ 1.46599003e-11 -5.40839110e-47 -1.17037109e-09] [ 1.46599003e-11 2.10027846e-30 1.17037109e-09] [-1.46599003e-11 5.40839110e-47 1.17037109e-09] [-5.75354843e-09 4.20055693e-30 4.30636470e-09] [ 5.75354843e-09 4.20055693e-30 4.30636470e-09] [ 5.75354843e-09 -4.20055693e-30 -4.30636470e-09] [-5.75354843e-09 -4.20055693e-30 -4.30636470e-09] [ 4.49646093e-09 -1.68022277e-29 -2.77946400e-09] [-4.49646093e-09 -8.40111386e-30 -2.77946400e-09] [-4.49646093e-09 -1.68022277e-29 2.77946400e-09] [ 4.49646093e-09 3.36044554e-29 2.77946400e-09] [ 5.26508530e-09 1.68022277e-29 8.97150780e-10] [-5.26508530e-09 8.40111386e-30 8.97150780e-10] [-5.26508530e-09 -1.68022277e-29 -8.97150780e-10] [ 5.26508530e-09 -8.40111386e-30 -8.97150780e-10]] stress = [-2.30345082e-10 1.28005031e-11 -1.31760183e-11 0.00000000e+00 0.00000000e+00 -2.22001284e-47] energy per atom = -26.588536267158396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0