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 16:01:28 866.725249 1006.242064 BFGS: 1 16:01:28 373.450011 434.499852 BFGS: 2 16:01:28 310.601225 449.798618 BFGS: 3 16:01:29 281.016782 543.411080 BFGS: 4 16:01:29 240.601160 506.180337 BFGS: 5 16:01:29 201.249929 488.793617 BFGS: 6 16:01:29 153.697976 451.403385 BFGS: 7 16:01:29 108.537279 411.118542 BFGS: 8 16:01:29 65.317499 369.968589 BFGS: 9 16:01:29 25.967259 332.011320 BFGS: 10 16:01:29 -3.671888 306.317931 BFGS: 11 16:01:29 -25.860328 289.171509 BFGS: 12 16:01:29 -44.736951 276.920057 BFGS: 13 16:01:29 -62.287034 265.941874 BFGS: 14 16:01:29 -79.481749 254.502444 BFGS: 15 16:01:29 -96.866350 241.552569 BFGS: 16 16:01:29 -114.393454 226.766596 BFGS: 17 16:01:29 -132.012700 210.411756 BFGS: 18 16:01:29 -149.130048 193.144960 BFGS: 19 16:01:29 -165.472584 175.782112 BFGS: 20 16:01:29 -180.494704 159.223033 BFGS: 21 16:01:29 -194.134851 144.013141 BFGS: 22 16:01:30 -206.328779 130.496364 BFGS: 23 16:01:30 -217.277748 118.635003 BFGS: 24 16:01:30 -227.159776 108.247125 BFGS: 25 16:01:30 -236.161804 99.022979 BFGS: 26 16:01:30 -244.426468 90.583166 BFGS: 27 16:01:30 -251.497488 83.119806 BFGS: 28 16:01:30 -257.032658 76.984275 BFGS: 29 16:01:30 -261.479490 72.020318 BFGS: 30 16:01:30 -264.992198 68.289539 BFGS: 31 16:01:30 -267.999405 65.358175 BFGS: 32 16:01:30 -270.705601 62.976911 BFGS: 33 16:01:30 -273.221455 60.986599 BFGS: 34 16:01:30 -275.616293 59.271823 BFGS: 35 16:01:30 -277.935730 57.757224 BFGS: 36 16:01:31 -280.211013 56.384800 BFGS: 37 16:01:31 -282.466414 55.103359 BFGS: 38 16:01:31 -284.664395 54.038246 BFGS: 39 16:01:31 -286.814799 53.166517 BFGS: 40 16:01:31 -288.934509 52.445528 BFGS: 41 16:01:31 -291.043276 51.827484 BFGS: 42 16:01:31 -293.156762 51.274469 BFGS: 43 16:01:31 -295.285320 50.772433 BFGS: 44 16:01:32 -297.441547 50.276328 BFGS: 45 16:01:32 -299.623108 49.799195 BFGS: 46 16:01:32 -301.836413 49.329615 BFGS: 47 16:01:32 -304.078026 48.878085 BFGS: 48 16:01:32 -306.353940 48.425339 BFGS: 49 16:01:32 -308.663807 47.971969 BFGS: 50 16:01:32 -311.004826 47.523980 BFGS: 51 16:01:32 -313.375824 47.078508 BFGS: 52 16:01:33 -315.774432 46.633620 BFGS: 53 16:01:33 -318.200722 46.191039 BFGS: 54 16:01:33 -320.649266 45.750725 BFGS: 55 16:01:34 -323.121023 45.309684 BFGS: 56 16:01:34 -325.607305 44.870647 BFGS: 57 16:01:34 -328.104348 44.428505 BFGS: 58 16:01:35 -330.607078 43.988351 BFGS: 59 16:01:35 -333.113462 43.539718 BFGS: 60 16:01:35 -335.614327 43.092580 BFGS: 61 16:01:35 -338.104607 42.640601 BFGS: 62 16:01:35 -340.574236 42.189784 BFGS: 63 16:01:36 -343.017909 41.741857 BFGS: 64 16:01:36 -345.432305 41.298648 BFGS: 65 16:01:36 -347.813297 40.863823 BFGS: 66 16:01:36 -350.159341 40.439878 BFGS: 67 16:01:37 -352.468095 40.030720 BFGS: 68 16:01:37 -354.740812 39.638672 BFGS: 69 16:01:37 -356.980334 39.269734 BFGS: 70 16:01:37 -359.193257 38.909396 BFGS: 71 16:01:37 -361.377490 38.568016 BFGS: 72 16:01:37 -363.537232 38.243113 BFGS: 73 16:01:37 -365.675785 37.936753 BFGS: 74 16:01:38 -367.798632 37.639343 BFGS: 75 16:01:38 -369.906260 37.355147 BFGS: 76 16:01:38 -371.999071 37.082575 BFGS: 77 16:01:38 -374.078501 36.820889 BFGS: 78 16:01:38 -376.146049 36.569029 BFGS: 79 16:01:39 -378.203024 36.326005 BFGS: 80 16:01:39 -380.250576 36.090916 BFGS: 81 16:01:39 -382.289824 35.862918 BFGS: 82 16:01:39 -384.323152 35.639742 BFGS: 83 16:01:39 -386.349404 35.423389 BFGS: 84 16:01:39 -388.373013 35.210367 BFGS: 85 16:01:40 -390.391693 35.003020 BFGS: 86 16:01:40 -392.407644 34.796911 BFGS: 87 16:01:40 -394.422013 34.601505 BFGS: 88 16:01:40 -396.439598 34.389025 BFGS: 89 16:01:40 -398.452913 34.190790 BFGS: 90 16:01:40 -400.466325 33.993344 BFGS: 91 16:01:41 -402.480029 33.797796 BFGS: 92 16:01:41 -404.494890 33.603738 BFGS: 93 16:01:41 -406.511950 33.411082 BFGS: 94 16:01:41 -408.532325 33.218051 BFGS: 95 16:01:41 -410.557756 33.024400 BFGS: 96 16:01:41 -412.585297 32.835509 BFGS: 97 16:01:42 -414.616592 32.647488 BFGS: 98 16:01:42 -416.654573 32.460110 BFGS: 99 16:01:42 -418.696551 32.276585 BFGS: 100 16:01:42 -420.746470 32.089010 BFGS: 101 16:01:42 -422.799431 31.909227 BFGS: 102 16:01:42 -424.858152 31.732920 BFGS: 103 16:01:43 -426.922073 31.559445 BFGS: 104 16:01:43 -428.994525 31.386858 BFGS: 105 16:01:43 -431.072336 31.219692 BFGS: 106 16:01:43 -433.159860 31.058500 BFGS: 107 16:01:43 -435.254327 30.900242 BFGS: 108 16:01:44 -437.354671 30.749498 BFGS: 109 16:01:44 -439.466014 30.601945 BFGS: 110 16:01:44 -441.584281 30.468523 BFGS: 111 16:01:44 -443.717724 30.334243 BFGS: 112 16:01:44 -445.860554 30.202186 BFGS: 113 16:01:45 -448.013089 30.084728 BFGS: 114 16:01:45 -450.178846 29.975934 BFGS: 115 16:01:45 -452.358805 29.872514 BFGS: 116 16:01:45 -454.555975 29.782875 BFGS: 117 16:01:46 -456.771129 29.705845 BFGS: 118 16:01:46 -459.010984 29.629610 BFGS: 119 16:01:46 -461.271025 29.582554 BFGS: 120 16:01:46 -463.569775 29.526310 BFGS: 121 16:01:47 -465.897175 29.496981 BFGS: 122 16:01:47 -468.262551 29.476413 BFGS: 123 16:01:47 -470.669318 29.473814 BFGS: 124 16:01:47 -473.124849 29.476590 BFGS: 125 16:01:47 -475.631882 29.496523 BFGS: 126 16:01:48 -478.201358 29.520959 BFGS: 127 16:01:48 -480.839780 29.540248 BFGS: 128 16:01:48 -483.554186 29.543378 BFGS: 129 16:01:49 -486.343592 29.508534 BFGS: 130 16:01:49 -489.205620 29.426618 BFGS: 131 16:01:49 -492.132446 29.260917 BFGS: 132 16:01:49 -495.099833 28.897289 BFGS: 133 16:01:49 -497.932424 27.204327 BFGS: 134 16:01:49 -501.047251 27.439939 BFGS: 135 16:01:49 -504.273318 27.579231 BFGS: 136 16:01:50 -507.638250 27.770554 BFGS: 137 16:01:50 -511.166628 27.981859 BFGS: 138 16:01:50 -514.852935 28.120005 BFGS: 139 16:01:50 -518.171752 27.667913 BFGS: 140 16:01:50 -521.300662 26.933362 BFGS: 141 16:01:51 -524.336841 26.123287 BFGS: 142 16:01:51 -527.337928 25.311351 BFGS: 143 16:01:51 -530.337221 24.524081 BFGS: 144 16:01:52 -533.342795 23.774862 BFGS: 145 16:01:52 -536.358941 23.059109 BFGS: 146 16:01:52 -539.402255 22.380435 BFGS: 147 16:01:53 -542.342857 22.195873 BFGS: 148 16:01:53 -545.158853 22.054585 BFGS: 149 16:01:53 -547.851591 21.888395 BFGS: 150 16:01:53 -550.441584 21.730192 BFGS: 151 16:01:54 -552.925638 21.544621 BFGS: 152 16:01:54 -555.330677 21.384848 BFGS: 153 16:01:54 -557.644419 21.156023 BFGS: 154 16:01:54 -559.894223 20.968030 BFGS: 155 16:01:54 -562.063180 20.708440 BFGS: 156 16:01:54 -564.176229 20.497728 BFGS: 157 16:01:55 -566.218382 20.226204 BFGS: 158 16:01:55 -568.207853 19.978558 BFGS: 159 16:01:55 -570.137307 19.700505 BFGS: 160 16:01:55 -572.017585 19.426691 BFGS: 161 16:01:55 -573.845486 19.132407 BFGS: 162 16:01:56 -575.627923 18.837650 BFGS: 163 16:01:56 -577.363029 18.525712 BFGS: 164 16:01:56 -579.056791 18.212682 BFGS: 165 16:01:56 -580.709481 17.887668 BFGS: 166 16:01:57 -582.323103 17.557843 BFGS: 167 16:01:57 -583.899745 17.220045 BFGS: 168 16:01:57 -585.440712 16.889545 BFGS: 169 16:01:57 -586.949388 16.535360 BFGS: 170 16:01:57 -588.427650 16.181225 BFGS: 171 16:01:57 -589.875666 15.815460 BFGS: 172 16:01:58 -591.296141 15.451696 BFGS: 173 16:01:58 -592.689021 15.468469 BFGS: 174 16:01:58 -594.058310 15.519609 BFGS: 175 16:01:58 -595.402585 15.593959 BFGS: 176 16:01:59 -596.725296 15.689067 BFGS: 177 16:01:59 -598.027766 15.803779 BFGS: 178 16:01:59 -599.312597 15.947226 BFGS: 179 16:01:59 -600.580723 16.109967 BFGS: 180 16:01:59 -601.835034 16.305427 BFGS: 181 16:02:00 -603.075425 16.514303 BFGS: 182 16:02:00 -604.306079 16.758796 BFGS: 183 16:02:00 -605.526152 17.019998 BFGS: 184 16:02:00 -606.740843 17.313308 BFGS: 185 16:02:00 -607.950175 17.623372 BFGS: 186 16:02:01 -609.158934 17.971344 BFGS: 187 16:02:01 -610.367707 18.334280 BFGS: 188 16:02:01 -611.550062 18.573070 BFGS: 189 16:02:02 -612.696492 18.752408 BFGS: 190 16:02:02 -613.990602 19.500340 BFGS: 191 16:02:02 -615.318228 20.135434 BFGS: 192 16:02:02 -616.699499 20.967443 BFGS: 193 16:02:02 -618.112171 21.712391 BFGS: 194 16:02:02 -619.590191 22.611668 BFGS: 195 16:02:03 -621.108028 23.427375 BFGS: 196 16:02:03 -622.715232 24.411538 BFGS: 197 16:02:03 -624.375545 25.299567 BFGS: 198 16:02:03 -626.170312 26.461141 BFGS: 199 16:02:03 -627.836312 27.174805 BFGS: 200 16:02:04 -629.519438 28.160808 BFGS: 201 16:02:04 -631.174311 29.001754 BFGS: 202 16:02:04 -632.635086 29.698192 BFGS: 203 16:02:04 -634.006139 30.280845 BFGS: 204 16:02:05 -635.319845 30.835880 BFGS: 205 16:02:05 -636.626560 31.403134 BFGS: 206 16:02:05 -637.929433 32.011399 BFGS: 207 16:02:05 -639.259369 32.672402 BFGS: 208 16:02:06 -640.607183 33.398058 BFGS: 209 16:02:06 -641.995125 34.173085 BFGS: 210 16:02:06 -643.405246 35.000151 BFGS: 211 16:02:06 -644.855589 35.886649 BFGS: 212 16:02:07 -646.309242 36.762625 BFGS: 213 16:02:07 -647.776935 37.625913 BFGS: 214 16:02:07 -649.155580 38.320881 BFGS: 215 16:02:07 -650.497448 38.862490 BFGS: 216 16:02:07 -651.585155 38.946610 BFGS: 217 16:02:07 -652.742283 38.896068 BFGS: 218 16:02:08 -653.533089 38.236569 BFGS: 219 16:02:08 -654.568569 37.562970 BFGS: 220 16:02:08 -655.536724 36.490032 BFGS: 221 16:02:08 -656.815044 35.353091 BFGS: 222 16:02:08 -658.314386 34.199036 BFGS: 223 16:02:09 -659.994219 33.647453 BFGS: 224 16:02:09 -661.807584 32.774889 BFGS: 225 16:02:09 -663.456315 31.834058 BFGS: 226 16:02:09 -665.150829 30.702952 BFGS: 227 16:02:10 -666.775651 29.531367 BFGS: 228 16:02:10 -668.377231 28.268063 BFGS: 229 16:02:10 -669.928374 26.980809 BFGS: 230 16:02:10 -671.440937 25.612794 BFGS: 231 16:02:10 -672.907814 24.197882 BFGS: 232 16:02:10 -674.332859 22.666906 BFGS: 233 16:02:11 -675.715613 21.044156 BFGS: 234 16:02:11 -677.030339 19.292521 BFGS: 235 16:02:11 -677.992086 18.123920 BFGS: 236 16:02:11 -678.763399 17.841946 BFGS: 237 16:02:12 -679.428088 17.739971 BFGS: 238 16:02:12 -680.024976 17.721330 BFGS: 239 16:02:12 -680.574499 17.793749 BFGS: 240 16:02:12 -681.084446 17.881351 BFGS: 241 16:02:12 -681.564719 18.004061 BFGS: 242 16:02:12 -682.018197 18.113079 BFGS: 243 16:02:13 -682.453112 18.231329 BFGS: 244 16:02:13 -682.871634 18.334067 BFGS: 245 16:02:13 -683.275461 18.426291 BFGS: 246 16:02:13 -683.664375 18.498305 BFGS: 247 16:02:14 -684.042082 18.565901 BFGS: 248 16:02:14 -684.413507 18.616769 BFGS: 249 16:02:14 -684.781494 18.658701 BFGS: 250 16:02:14 -685.147753 18.693379 BFGS: 251 16:02:15 -685.513373 18.724714 BFGS: 252 16:02:15 -685.879550 18.745877 BFGS: 253 16:02:15 -686.247326 18.760593 BFGS: 254 16:02:15 -686.616611 18.768432 BFGS: 255 16:02:15 -686.988422 18.772164 BFGS: 256 16:02:15 -687.362994 18.768292 BFGS: 257 16:02:15 -687.740152 18.760175 BFGS: 258 16:02:16 -688.118579 18.745327 BFGS: 259 16:02:16 -688.501568 18.724186 BFGS: 260 16:02:16 -688.890304 18.697482 BFGS: 261 16:02:16 -689.287709 18.664185 BFGS: 262 16:02:16 -689.695678 18.632310 BFGS: 263 16:02:17 -690.113281 18.583774 BFGS: 264 16:02:17 -690.542004 18.526544 BFGS: 265 16:02:17 -690.982716 18.460908 BFGS: 266 16:02:17 -691.436785 18.386079 BFGS: 267 16:02:17 -691.905457 18.301886 BFGS: 268 16:02:18 -692.390018 18.208990 BFGS: 269 16:02:18 -692.891422 18.102451 BFGS: 270 16:02:18 -693.410005 17.990321 BFGS: 271 16:02:18 -693.946554 17.868922 BFGS: 272 16:02:19 -694.499602 17.736565 BFGS: 273 16:02:19 -695.072004 17.596168 BFGS: 274 16:02:20 -695.662699 17.444675 BFGS: 275 16:02:20 -696.271449 17.290628 BFGS: 276 16:02:20 -696.899518 17.123185 BFGS: 277 16:02:21 -697.543813 16.947515 BFGS: 278 16:02:21 -698.204806 16.762865 BFGS: 279 16:02:21 -698.882327 16.568100 BFGS: 280 16:02:21 -699.573254 16.365688 BFGS: 281 16:02:22 -700.280540 16.152273 BFGS: 282 16:02:22 -700.999159 15.927958 BFGS: 283 16:02:22 -701.735164 15.689775 BFGS: 284 16:02:22 -702.476380 15.446244 BFGS: 285 16:02:23 -703.239840 15.186934 BFGS: 286 16:02:23 -703.921490 14.917447 BFGS: 287 16:02:23 -704.684099 14.955242 BFGS: 288 16:02:23 -705.493116 14.362138 BFGS: 289 16:02:23 -706.290127 14.057180 BFGS: 290 16:02:24 -707.085739 13.738573 BFGS: 291 16:02:24 -707.877294 13.402406 BFGS: 292 16:02:24 -708.661587 13.049804 BFGS: 293 16:02:24 -709.436125 12.673060 BFGS: 294 16:02:25 -710.196798 12.282359 BFGS: 295 16:02:25 -710.942571 11.858391 BFGS: 296 16:02:25 -711.670480 11.431105 BFGS: 297 16:02:26 -712.380627 10.951819 BFGS: 298 16:02:26 -713.068283 10.503783 BFGS: 299 16:02:26 -713.735176 9.947986 BFGS: 300 16:02:26 -714.374428 9.500195 BFGS: 301 16:02:27 -714.993677 8.872496 BFGS: 302 16:02:27 -715.583772 8.397605 BFGS: 303 16:02:27 -716.151017 7.758636 BFGS: 304 16:02:27 -716.690052 7.223614 BFGS: 305 16:02:27 -717.204479 6.592633 BFGS: 306 16:02:27 -717.692437 6.034357 BFGS: 307 16:02:27 -718.155807 5.565279 BFGS: 308 16:02:28 -718.595057 5.111192 BFGS: 309 16:02:28 -719.010651 4.641810 BFGS: 310 16:02:28 -719.403272 4.181077 BFGS: 311 16:02:28 -719.773635 3.721165 BFGS: 312 16:02:29 -720.122826 3.543617 BFGS: 313 16:02:29 -720.451755 3.371955 BFGS: 314 16:02:30 -720.761425 3.190917 BFGS: 315 16:02:30 -721.052425 3.014810 BFGS: 316 16:02:30 -721.326237 2.822037 BFGS: 317 16:02:30 -721.582946 2.639520 BFGS: 318 16:02:30 -721.824008 2.444583 BFGS: 319 16:02:30 -722.049014 2.265077 BFGS: 320 16:02:30 -722.259847 2.140059 BFGS: 321 16:02:30 -722.456634 2.645277 BFGS: 322 16:02:31 -722.641288 3.155861 BFGS: 323 16:02:31 -722.813090 3.627163 BFGS: 324 16:02:31 -722.974118 4.114483 BFGS: 325 16:02:31 -723.123362 4.554375 BFGS: 326 16:02:31 -723.263284 5.028341 BFGS: 327 16:02:31 -723.393238 5.432498 BFGS: 328 16:02:32 -723.515238 5.874955 BFGS: 329 16:02:32 -723.628441 6.254366 BFGS: 330 16:02:32 -723.734972 6.662544 BFGS: 331 16:02:32 -723.834304 7.028707 BFGS: 332 16:02:32 -723.928060 7.404267 BFGS: 333 16:02:32 -724.015996 7.735827 BFGS: 334 16:02:32 -724.099516 8.078761 BFGS: 335 16:02:32 -724.178473 8.386293 BFGS: 336 16:02:32 -724.253937 8.697507 BFGS: 337 16:02:32 -724.326175 8.982685 BFGS: 338 16:02:33 -724.395817 9.260840 BFGS: 339 16:02:33 -724.463025 9.522926 BFGS: 340 16:02:33 -724.528479 9.775022 BFGS: 341 16:02:33 -724.592457 10.011978 BFGS: 342 16:02:33 -724.655179 10.231880 BFGS: 343 16:02:33 -724.717042 10.447040 BFGS: 344 16:02:34 -724.778261 10.640738 BFGS: 345 16:02:34 -724.839643 10.841983 BFGS: 346 16:02:34 -724.900833 11.005233 BFGS: 347 16:02:34 -724.961914 11.181952 BFGS: 348 16:02:34 -725.023185 11.320722 BFGS: 349 16:02:34 -725.084936 11.473849 BFGS: 350 16:02:34 -725.147008 11.584960 BFGS: 351 16:02:34 -725.209690 11.713886 BFGS: 352 16:02:34 -725.272925 11.807348 BFGS: 353 16:02:34 -725.336765 11.907081 BFGS: 354 16:02:34 -725.401460 11.975589 BFGS: 355 16:02:35 -725.467158 12.054650 BFGS: 356 16:02:35 -725.533531 12.086349 BFGS: 357 16:02:35 -725.600716 12.131863 BFGS: 358 16:02:35 -725.668430 12.140534 BFGS: 359 16:02:35 -725.736971 12.156252 BFGS: 360 16:02:35 -725.806265 12.136970 BFGS: 361 16:02:35 -725.876227 12.120935 BFGS: 362 16:02:35 -725.946990 12.070263 BFGS: 363 16:02:35 -726.018780 12.018876 BFGS: 364 16:02:36 -726.091430 11.937692 BFGS: 365 16:02:36 -726.165363 11.856207 BFGS: 366 16:02:36 -726.240679 11.747688 BFGS: 367 16:02:36 -726.317358 11.782244 BFGS: 368 16:02:36 -726.395445 11.896359 BFGS: 369 16:02:36 -726.474795 12.020828 BFGS: 370 16:02:36 -726.555674 12.147597 BFGS: 371 16:02:36 -726.638645 12.280348 BFGS: 372 16:02:37 -726.723313 12.413037 BFGS: 373 16:02:37 -726.810575 12.566070 BFGS: 374 16:02:37 -726.900864 12.721240 BFGS: 375 16:02:37 -726.994135 12.884334 BFGS: 376 16:02:37 -727.091749 13.042453 BFGS: 377 16:02:37 -727.193127 13.212166 BFGS: 378 16:02:37 -727.301700 13.377899 BFGS: 379 16:02:37 -727.420964 13.546243 BFGS: 380 16:02:37 -727.555754 13.690069 BFGS: 381 16:02:37 -727.718383 13.815112 BFGS: 382 16:02:37 -727.937801 13.868417 BFGS: 383 16:02:38 -728.288643 14.282614 BFGS: 384 16:02:38 -729.021884 15.747580 BFGS: 385 16:02:38 -730.197571 16.462170 BFGS: 386 16:02:38 -730.885129 16.510744 BFGS: 387 16:02:38 -731.489433 16.552826 BFGS: 388 16:02:38 -732.035782 16.564134 BFGS: 389 16:02:38 -732.544267 16.577168 BFGS: 390 16:02:38 -733.018706 16.557499 BFGS: 391 16:02:38 -733.467645 16.529154 BFGS: 392 16:02:39 -733.891331 16.465759 BFGS: 393 16:02:39 -734.295693 16.389485 BFGS: 394 16:02:39 -734.678724 16.266085 BFGS: 395 16:02:39 -735.045817 16.118687 BFGS: 396 16:02:39 -735.393926 15.932135 BFGS: 397 16:02:39 -735.728256 15.724480 BFGS: 398 16:02:40 -736.044389 15.455827 BFGS: 399 16:02:40 -736.348025 15.171671 BFGS: 400 16:02:41 -736.634715 14.830270 BFGS: 401 16:02:41 -736.907971 14.459949 BFGS: 402 16:02:41 -737.164842 14.024560 BFGS: 403 16:02:42 -737.407963 13.566041 BFGS: 404 16:02:42 -737.634560 13.051709 BFGS: 405 16:02:42 -737.846792 12.507716 BFGS: 406 16:02:43 -738.041767 11.904429 BFGS: 407 16:02:43 -738.223017 11.283843 BFGS: 408 16:02:43 -738.387238 11.346016 BFGS: 409 16:02:44 -738.539554 11.466055 BFGS: 410 16:02:45 -738.677128 11.796359 BFGS: 411 16:02:45 -738.811115 11.823820 BFGS: 412 16:02:45 -738.943482 12.218140 BFGS: 413 16:02:46 -739.105283 11.947972 BFGS: 414 16:02:46 -739.290738 12.152058 BFGS: 415 16:02:46 -739.599815 11.682817 BFGS: 416 16:02:47 -739.795659 11.128333 BFGS: 417 16:02:47 -739.978104 10.944563 BFGS: 418 16:02:47 -740.182382 10.101778 BFGS: 419 16:02:47 -740.419135 10.031921 BFGS: 420 16:02:48 -740.641694 10.406037 BFGS: 421 16:02:48 -740.891546 10.545448 BFGS: 422 16:02:48 -741.046808 10.357019 BFGS: 423 16:02:48 -741.186050 10.005306 BFGS: 424 16:02:48 -741.322657 9.593380 BFGS: 425 16:02:49 -741.469265 9.182118 BFGS: 426 16:02:49 -741.643584 9.076367 BFGS: 427 16:02:49 -741.875412 9.447640 BFGS: 428 16:02:49 -742.145136 9.853892 BFGS: 429 16:02:49 -742.455118 9.604320 BFGS: 430 16:02:50 -742.614921 9.237469 BFGS: 431 16:02:50 -742.728275 8.714564 BFGS: 432 16:02:50 -742.816483 8.303542 BFGS: 433 16:02:50 -742.885053 7.824428 BFGS: 434 16:02:50 -742.936827 7.448424 BFGS: 435 16:02:51 -742.979082 7.012600 BFGS: 436 16:02:51 -743.019039 6.798595 BFGS: 437 16:02:51 -743.075426 6.590084 BFGS: 438 16:02:52 -743.135795 6.719603 BFGS: 439 16:02:52 -743.188717 6.852625 BFGS: 440 16:02:52 -743.250738 7.120096 BFGS: 441 16:02:53 -743.335676 7.106322 BFGS: 442 16:02:53 -743.451804 6.918150 BFGS: 443 16:02:53 -743.597976 6.419130 BFGS: 444 16:02:53 -743.773836 5.519504 BFGS: 445 16:02:53 -743.956062 4.049415 BFGS: 446 16:02:54 -744.053115 3.365146 BFGS: 447 16:02:54 -744.086223 3.264931 BFGS: 448 16:02:54 -744.106080 3.114583 BFGS: 449 16:02:54 -744.119196 3.109344 BFGS: 450 16:02:55 -744.140407 2.944672 BFGS: 451 16:02:55 -744.170527 2.648049 BFGS: 452 16:02:55 -744.202640 2.167178 BFGS: 453 16:02:56 -744.230866 1.780769 BFGS: 454 16:02:56 -744.251828 1.704386 BFGS: 455 16:02:56 -744.266836 1.779046 BFGS: 456 16:02:56 -744.281678 1.827394 BFGS: 457 16:02:57 -744.304582 1.795954 BFGS: 458 16:02:57 -744.342690 1.822838 BFGS: 459 16:02:57 -744.396489 1.680438 BFGS: 460 16:02:57 -744.446043 1.126546 BFGS: 461 16:02:58 -744.472332 0.405034 BFGS: 462 16:02:58 -744.478312 0.104501 BFGS: 463 16:02:58 -744.478943 0.036485 BFGS: 464 16:02:58 -744.479008 0.012342 BFGS: 465 16:02:58 -744.479015 0.001837 BFGS: 466 16:02:58 -744.479015 0.000459 BFGS: 467 16:02:58 -744.479015 0.000066 BFGS: 468 16:02:58 -744.479015 0.000019 BFGS: 469 16:02:59 -744.479015 0.000007 BFGS: 470 16:02:59 -744.479015 0.000001 BFGS: 471 16:02:59 -744.479015 0.000000 BFGS: 472 16:02:59 -744.479015 0.000000 BFGS: 473 16:02:59 -744.479015 0.000000 BFGS: 474 16:03:00 -744.479015 0.000000 BFGS: 475 16:03:00 -744.479015 0.000000 Minimization converged after 475 steps. Maximum force component: 5.610547203422408e-09 eV/Angstrom Maximum stress component: 2.188716580461973e-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([[6.4486861823538755, -1.4748055875445153e-34, 0.0], [2.5321408009787854e-35, 2.662419255501043, 0.0], [0.0, 0.0, 10.102176028072407]]) forces = [[ 5.17645802e-10 -5.25069616e-31 3.44677502e-09] [-5.17645802e-10 -1.57520885e-30 3.44677502e-09] [-5.17645802e-10 1.05013923e-30 -3.44677502e-09] [ 5.17645802e-10 -5.25069616e-31 -3.44677502e-09] [ 6.47411841e-11 -1.26016708e-29 -5.07388273e-09] [-6.47411841e-11 6.30083539e-30 -5.07388273e-09] [-6.47411841e-11 -1.26016708e-29 5.07388273e-09] [ 6.47411841e-11 4.20055693e-30 5.07388273e-09] [-3.10829889e-09 -2.62534808e-31 -2.71433732e-09] [ 3.10829889e-09 -1.31267404e-31 -2.71433732e-09] [ 3.10829889e-09 -1.31267404e-31 2.71433732e-09] [-3.10829889e-09 3.60985361e-31 2.71433732e-09] [-2.21805137e-12 5.07265273e-47 -1.12562578e-09] [ 2.21805137e-12 1.05013923e-30 -1.12562578e-09] [ 2.21805137e-12 2.10027846e-30 1.12562578e-09] [-2.21805137e-12 -1.05013923e-30 1.12562578e-09] [-5.61054720e-09 1.28312437e-43 4.22171290e-09] [ 5.61054720e-09 2.10027846e-30 4.22171290e-09] [ 5.61054720e-09 -1.28312437e-43 -4.22171290e-09] [-5.61054720e-09 -2.10027846e-30 -4.22171290e-09] [ 4.37181585e-09 -9.99828222e-44 -2.82499831e-09] [-4.37181585e-09 -4.20055693e-30 -2.82499831e-09] [-4.37181585e-09 8.40111386e-30 2.82499831e-09] [ 4.37181585e-09 4.20055693e-30 2.82499831e-09] [ 5.12417969e-09 -4.20055693e-30 9.24733796e-10] [-5.12417969e-09 8.40111386e-30 9.24733796e-10] [-5.12417969e-09 4.20055693e-30 -9.24733796e-10] [ 5.12417969e-09 8.40111386e-30 -9.24733796e-10]] stress = [-2.18871658e-10 1.55965768e-11 -1.11212359e-11 0.00000000e+00 0.00000000e+00 -1.83786131e-31] energy per atom = -26.588536267158577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0