element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 16:16:57 -295.591704 22.571773 BFGS: 1 16:16:57 -327.544146 22.371354 BFGS: 2 16:16:57 -359.783539 16.951422 BFGS: 3 16:16:58 -387.858399 20.426769 BFGS: 4 16:16:58 -413.769536 15.506311 BFGS: 5 16:16:59 -434.858196 19.561156 BFGS: 6 16:16:59 -449.603723 13.946460 BFGS: 7 16:16:59 -462.140630 12.949182 BFGS: 8 16:17:00 -471.967435 9.672091 BFGS: 9 16:17:00 -478.118305 6.879989 BFGS: 10 16:17:01 -481.502346 5.237902 BFGS: 11 16:17:01 -484.014292 4.549914 BFGS: 12 16:17:02 -486.591945 5.341690 BFGS: 13 16:17:02 -489.301813 5.933549 BFGS: 14 16:17:03 -492.055684 6.379704 BFGS: 15 16:17:03 -494.841376 6.708292 BFGS: 16 16:17:04 -497.618360 6.931191 BFGS: 17 16:17:04 -500.366379 7.060576 BFGS: 18 16:17:04 -503.090387 7.116837 BFGS: 19 16:17:05 -505.807401 7.169610 BFGS: 20 16:17:05 -508.528776 7.714353 BFGS: 21 16:17:06 -511.260089 8.118321 BFGS: 22 16:17:06 -514.002120 8.393062 BFGS: 23 16:17:07 -516.770062 8.889547 BFGS: 24 16:17:08 -519.545783 8.443432 BFGS: 25 16:17:08 -522.281751 10.031922 BFGS: 26 16:17:09 -524.921942 8.232567 BFGS: 27 16:17:09 -527.438394 8.376792 BFGS: 28 16:17:10 -529.757920 7.597168 BFGS: 29 16:17:11 -531.872208 6.988098 BFGS: 30 16:17:12 -533.810149 6.564520 BFGS: 31 16:17:12 -535.632673 5.712012 BFGS: 32 16:17:13 -537.386837 5.339589 BFGS: 33 16:17:13 -539.104659 4.914652 BFGS: 34 16:17:14 -540.823797 4.503570 BFGS: 35 16:17:15 -542.564413 4.356143 BFGS: 36 16:17:16 -544.262704 4.201249 BFGS: 37 16:17:16 -546.316015 4.066337 BFGS: 38 16:17:17 -547.650688 3.936657 BFGS: 39 16:17:17 -550.962675 4.825404 BFGS: 40 16:17:18 -553.934279 5.632092 BFGS: 41 16:17:18 -557.115314 6.070082 BFGS: 42 16:17:18 -561.332226 4.042958 BFGS: 43 16:17:19 -563.724135 3.804645 BFGS: 44 16:17:20 -565.465235 3.716600 BFGS: 45 16:17:20 -567.303376 4.500346 BFGS: 46 16:17:21 -569.173174 5.520763 BFGS: 47 16:17:21 -572.359864 6.099056 BFGS: 48 16:17:21 -575.303358 8.878355 BFGS: 49 16:17:22 -580.683076 7.327291 BFGS: 50 16:17:22 -584.367409 5.798275 BFGS: 51 16:17:23 -588.259724 4.719437 BFGS: 52 16:17:23 -591.367578 4.940442 BFGS: 53 16:17:23 -594.457255 5.448095 BFGS: 54 16:17:24 -597.508901 6.045895 BFGS: 55 16:17:24 -600.203429 7.650265 BFGS: 56 16:17:25 -602.505021 9.842030 BFGS: 57 16:17:25 -604.461096 11.549836 BFGS: 58 16:17:26 -606.357986 12.359690 BFGS: 59 16:17:26 -608.259399 13.078183 BFGS: 60 16:17:27 -610.521008 14.015840 BFGS: 61 16:17:27 -614.061271 13.596607 BFGS: 62 16:17:28 -617.433621 12.345942 BFGS: 63 16:17:28 -620.672243 11.968930 BFGS: 64 16:17:29 -623.532132 11.474121 BFGS: 65 16:17:30 -625.811622 10.744133 BFGS: 66 16:17:31 -627.914605 10.862765 BFGS: 67 16:17:31 -629.922990 10.886935 BFGS: 68 16:17:32 -632.000771 10.881447 BFGS: 69 16:17:33 -634.119365 10.880762 BFGS: 70 16:17:33 -636.265634 11.281256 BFGS: 71 16:17:34 -638.429094 11.634606 BFGS: 72 16:17:35 -640.571708 11.741368 BFGS: 73 16:17:35 -642.673176 11.516299 BFGS: 74 16:17:36 -644.674796 10.965699 BFGS: 75 16:17:37 -646.616830 10.572310 BFGS: 76 16:17:37 -648.445132 10.641415 BFGS: 77 16:17:38 -650.267349 10.277858 BFGS: 78 16:17:39 -652.018561 10.263299 BFGS: 79 16:17:39 -653.775327 10.022950 BFGS: 80 16:17:40 -655.515323 9.883532 BFGS: 81 16:17:41 -657.260662 9.996554 BFGS: 82 16:17:42 -659.006981 10.119969 BFGS: 83 16:17:43 -660.756065 10.220841 BFGS: 84 16:17:43 -662.502814 10.343727 BFGS: 85 16:17:44 -664.246555 10.424607 BFGS: 86 16:17:45 -665.972517 10.557042 BFGS: 87 16:17:46 -667.695791 10.611445 BFGS: 88 16:17:46 -669.388751 10.767341 BFGS: 89 16:17:47 -671.091676 10.820544 BFGS: 90 16:17:47 -672.768604 10.970252 BFGS: 91 16:17:48 -674.462433 11.075975 BFGS: 92 16:17:49 -676.150519 11.219854 BFGS: 93 16:17:49 -677.848874 11.366271 BFGS: 94 16:17:50 -679.541810 11.518527 BFGS: 95 16:17:51 -681.229829 11.673208 BFGS: 96 16:17:52 -682.902595 11.928274 BFGS: 97 16:17:53 -684.561383 12.169639 BFGS: 98 16:17:53 -686.198128 12.414569 BFGS: 99 16:17:54 -687.819302 12.622483 BFGS: 100 16:17:55 -689.417030 12.835922 BFGS: 101 16:17:55 -691.002647 13.005181 BFGS: 102 16:17:56 -692.567929 13.183499 BFGS: 103 16:17:57 -694.126977 13.308012 BFGS: 104 16:17:57 -695.670817 13.441352 BFGS: 105 16:17:58 -697.215102 13.506811 BFGS: 106 16:17:59 -698.749402 13.575321 BFGS: 107 16:17:59 -700.286451 13.573947 BFGS: 108 16:18:00 -701.819920 14.089443 BFGS: 109 16:18:01 -703.357514 14.637808 BFGS: 110 16:18:01 -704.894992 15.226817 BFGS: 111 16:18:02 -706.438044 15.742321 BFGS: 112 16:18:03 -707.983707 16.307022 BFGS: 113 16:18:03 -709.535202 16.785433 BFGS: 114 16:18:04 -711.091294 17.315103 BFGS: 115 16:18:04 -712.654578 17.742997 BFGS: 116 16:18:05 -714.221920 18.229035 BFGS: 117 16:18:05 -715.796434 18.590654 BFGS: 118 16:18:06 -717.374026 19.020871 BFGS: 119 16:18:07 -718.954271 19.304386 BFGS: 120 16:18:08 -720.533831 19.670521 BFGS: 121 16:18:08 -722.111732 19.878845 BFGS: 122 16:18:09 -723.683850 20.170049 BFGS: 123 16:18:10 -725.254324 20.328926 BFGS: 124 16:18:11 -726.822161 20.536432 BFGS: 125 16:18:12 -728.392718 20.673214 BFGS: 126 16:18:12 -729.963425 20.830128 BFGS: 127 16:18:13 -731.535074 20.958933 BFGS: 128 16:18:13 -733.103192 21.086240 BFGS: 129 16:18:13 -734.664850 21.193390 BFGS: 130 16:18:14 -736.212811 21.286506 BFGS: 131 16:18:14 -737.741893 21.358511 BFGS: 132 16:18:14 -739.234569 21.423662 BFGS: 133 16:18:14 -740.693014 21.450800 BFGS: 134 16:18:14 -742.096123 23.050045 BFGS: 135 16:18:14 -743.472387 24.665363 BFGS: 136 16:18:14 -744.806926 26.489996 BFGS: 137 16:18:15 -746.144585 27.800562 BFGS: 138 16:18:15 -747.471687 29.373285 BFGS: 139 16:18:15 -748.809771 30.693272 BFGS: 140 16:18:15 -750.149206 32.056466 BFGS: 141 16:18:15 -751.493426 33.278643 BFGS: 142 16:18:15 -752.839356 34.533325 BFGS: 143 16:18:15 -754.190794 35.532238 BFGS: 144 16:18:15 -755.540690 36.670844 BFGS: 145 16:18:15 -756.898030 37.354109 BFGS: 146 16:18:16 -758.248448 38.278000 BFGS: 147 16:18:16 -759.609108 38.725960 BFGS: 148 16:18:16 -760.965569 39.289200 BFGS: 149 16:18:16 -762.332512 39.519391 BFGS: 150 16:18:16 -763.699876 39.776923 BFGS: 151 16:18:16 -765.079197 39.782225 BFGS: 152 16:18:17 -766.461034 39.759525 BFGS: 153 16:18:17 -767.846143 39.600495 BFGS: 154 16:18:17 -769.230737 39.346339 BFGS: 155 16:18:17 -770.614344 38.946094 BFGS: 156 16:18:17 -771.997746 38.453565 BFGS: 157 16:18:17 -773.382774 37.780671 BFGS: 158 16:18:17 -774.771037 37.078158 BFGS: 159 16:18:17 -776.166601 36.148273 BFGS: 160 16:18:17 -777.567114 35.256818 BFGS: 161 16:18:18 -778.975880 34.188302 BFGS: 162 16:18:18 -780.387151 33.247818 BFGS: 163 16:18:18 -781.805153 35.529539 BFGS: 164 16:18:18 -783.219166 38.127510 BFGS: 165 16:18:18 -784.639859 40.238833 BFGS: 166 16:18:18 -786.051252 42.848793 BFGS: 167 16:18:18 -787.467329 44.883235 BFGS: 168 16:18:18 -788.872442 47.319200 BFGS: 169 16:18:18 -790.277417 50.312532 BFGS: 170 16:18:18 -791.659024 53.791488 BFGS: 171 16:18:18 -793.037763 57.123852 BFGS: 172 16:18:18 -794.380423 60.262973 BFGS: 173 16:18:18 -795.734560 62.513438 BFGS: 174 16:18:19 -797.090863 64.912761 BFGS: 175 16:18:19 -798.468170 66.738257 BFGS: 176 16:18:19 -799.860707 68.558484 BFGS: 177 16:18:19 -801.257796 70.375040 BFGS: 178 16:18:19 -802.664488 71.839442 BFGS: 179 16:18:19 -804.076062 73.374701 BFGS: 180 16:18:19 -805.499199 74.335016 BFGS: 181 16:18:19 -806.930051 75.575242 BFGS: 182 16:18:19 -808.373864 76.073714 BFGS: 183 16:18:19 -809.827347 77.068620 BFGS: 184 16:18:19 -811.289310 77.388134 BFGS: 185 16:18:19 -812.762287 78.059724 BFGS: 186 16:18:19 -814.238599 78.358175 BFGS: 187 16:18:19 -815.722010 78.720711 BFGS: 188 16:18:19 -817.205655 78.895219 BFGS: 189 16:18:20 -818.693672 78.980935 BFGS: 190 16:18:20 -820.183006 78.922006 BFGS: 191 16:18:20 -821.676482 78.710491 BFGS: 192 16:18:20 -823.180494 78.341218 BFGS: 193 16:18:20 -824.687110 77.831060 BFGS: 194 16:18:20 -826.219364 77.070126 BFGS: 195 16:18:20 -827.753289 76.248315 BFGS: 196 16:18:20 -829.319808 75.116841 BFGS: 197 16:18:20 -830.883076 73.967697 BFGS: 198 16:18:20 -832.468840 72.634517 BFGS: 199 16:18:20 -834.066176 71.165796 BFGS: 200 16:18:20 -835.673230 69.667402 BFGS: 201 16:18:20 -837.296190 68.053463 BFGS: 202 16:18:20 -838.922334 66.402944 BFGS: 203 16:18:21 -840.553061 64.716561 BFGS: 204 16:18:21 -842.184803 62.936051 BFGS: 205 16:18:21 -843.816666 61.183256 BFGS: 206 16:18:21 -845.451964 59.271323 BFGS: 207 16:18:21 -847.087275 57.430665 BFGS: 208 16:18:21 -848.734998 55.424320 BFGS: 209 16:18:21 -850.394576 53.444253 BFGS: 210 16:18:21 -852.073522 51.358174 BFGS: 211 16:18:21 -853.771311 49.264390 BFGS: 212 16:18:21 -855.490843 47.109001 BFGS: 213 16:18:21 -857.226695 44.975870 BFGS: 214 16:18:21 -858.977222 42.851788 BFGS: 215 16:18:22 -860.733187 40.792270 BFGS: 216 16:18:22 -862.491599 38.797911 BFGS: 217 16:18:22 -864.246548 36.888834 BFGS: 218 16:18:22 -865.995772 35.069421 BFGS: 219 16:18:22 -867.728473 33.379013 BFGS: 220 16:18:22 -869.445859 31.789503 BFGS: 221 16:18:22 -871.144433 30.313042 BFGS: 222 16:18:22 -872.829066 28.943712 BFGS: 223 16:18:22 -874.500052 27.618058 BFGS: 224 16:18:22 -876.168308 26.367799 BFGS: 225 16:18:22 -877.845301 25.065448 BFGS: 226 16:18:22 -879.529649 23.823341 BFGS: 227 16:18:23 -881.272780 23.770212 BFGS: 228 16:18:23 -883.009514 23.370748 BFGS: 229 16:18:23 -884.837474 24.240341 BFGS: 230 16:18:23 -886.654893 24.146229 BFGS: 231 16:18:23 -888.516778 24.290193 BFGS: 232 16:18:23 -890.358208 24.241660 BFGS: 233 16:18:23 -892.172382 24.142441 BFGS: 234 16:18:23 -893.936485 23.874489 BFGS: 235 16:18:23 -895.650373 23.739131 BFGS: 236 16:18:23 -897.344844 22.932191 BFGS: 237 16:18:23 -899.020622 23.098225 BFGS: 238 16:18:23 -900.698809 21.722153 BFGS: 239 16:18:23 -902.380799 21.971112 BFGS: 240 16:18:23 -904.053424 20.868588 BFGS: 241 16:18:23 -905.735302 20.778430 BFGS: 242 16:18:23 -907.404342 20.167115 BFGS: 243 16:18:24 -909.085560 19.843721 BFGS: 244 16:18:24 -910.763673 19.626015 BFGS: 245 16:18:24 -912.456961 19.191185 BFGS: 246 16:18:24 -914.155659 19.180978 BFGS: 247 16:18:24 -915.869455 18.857631 BFGS: 248 16:18:24 -917.591804 18.814766 BFGS: 249 16:18:24 -919.323054 18.715187 BFGS: 250 16:18:24 -921.058817 18.679346 BFGS: 251 16:18:24 -922.771908 18.743988 BFGS: 252 16:18:25 -924.470961 18.848664 BFGS: 253 16:18:25 -926.125140 18.850276 BFGS: 254 16:18:26 -927.748971 18.802496 BFGS: 255 16:18:26 -929.371015 18.597688 BFGS: 256 16:18:27 -931.022446 18.349124 BFGS: 257 16:18:27 -932.698078 18.083074 BFGS: 258 16:18:28 -934.428794 17.811283 BFGS: 259 16:18:28 -936.187304 17.586701 BFGS: 260 16:18:29 -938.005374 17.367579 BFGS: 261 16:18:29 -939.847539 17.208960 BFGS: 262 16:18:29 -941.737461 17.056546 BFGS: 263 16:18:30 -943.641007 16.967663 BFGS: 264 16:18:30 -945.575755 16.875453 BFGS: 265 16:18:30 -947.513415 16.836644 BFGS: 266 16:18:31 -949.459209 16.790026 BFGS: 267 16:18:31 -951.397626 16.776526 BFGS: 268 16:18:32 -953.328006 16.756008 BFGS: 269 16:18:32 -955.247508 16.748543 BFGS: 270 16:18:33 -957.154134 16.733375 BFGS: 271 16:18:33 -959.047408 16.726756 BFGS: 272 16:18:34 -960.928738 16.708135 BFGS: 273 16:18:34 -962.800226 16.682448 BFGS: 274 16:18:35 -964.658866 16.646890 BFGS: 275 16:18:35 -966.509050 16.592542 BFGS: 276 16:18:36 -968.344291 16.532793 BFGS: 277 16:18:37 -970.164227 16.435983 BFGS: 278 16:18:37 -971.967448 16.317438 BFGS: 279 16:18:38 -973.755740 16.158712 BFGS: 280 16:18:38 -975.523383 15.981198 BFGS: 281 16:18:39 -977.272593 15.759195 BFGS: 282 16:18:40 -978.995230 15.525149 BFGS: 283 16:18:40 -980.693943 15.248539 BFGS: 284 16:18:41 -982.363503 14.977021 BFGS: 285 16:18:42 -984.008912 14.644199 BFGS: 286 16:18:42 -985.621175 14.329145 BFGS: 287 16:18:43 -987.207380 13.968834 BFGS: 288 16:18:43 -988.759742 13.629402 BFGS: 289 16:18:44 -990.286624 13.243093 BFGS: 290 16:18:44 -991.778396 12.890859 BFGS: 291 16:18:45 -993.243988 12.495448 BFGS: 292 16:18:45 -994.674583 12.140206 BFGS: 293 16:18:46 -996.079770 11.743738 BFGS: 294 16:18:46 -997.450661 11.388262 BFGS: 295 16:18:47 -998.795845 11.009520 BFGS: 296 16:18:47 -1000.108662 10.672474 BFGS: 297 16:18:47 -1001.397186 10.306460 BFGS: 298 16:18:48 -1002.653780 9.997305 BFGS: 299 16:18:49 -1003.882950 9.675708 BFGS: 300 16:18:49 -1005.076250 9.419292 BFGS: 301 16:18:50 -1006.233384 9.174743 BFGS: 302 16:18:51 -1007.339104 9.017125 BFGS: 303 16:18:51 -1008.402572 8.821481 BFGS: 304 16:18:52 -1009.556330 8.333192 BFGS: 305 16:18:53 -1010.643211 8.299787 BFGS: 306 16:18:53 -1011.706668 8.293349 BFGS: 307 16:18:53 -1012.732979 8.271367 BFGS: 308 16:18:53 -1013.761670 8.221184 BFGS: 309 16:18:53 -1014.776234 8.164023 BFGS: 310 16:18:53 -1015.792335 8.186626 BFGS: 311 16:18:54 -1016.796341 8.210978 BFGS: 312 16:18:54 -1017.800531 8.241278 BFGS: 313 16:18:54 -1018.798973 8.275930 BFGS: 314 16:18:54 -1019.795012 8.317436 BFGS: 315 16:18:54 -1020.784143 8.364338 BFGS: 316 16:18:54 -1021.774133 8.418255 BFGS: 317 16:18:54 -1022.764261 8.478078 BFGS: 318 16:18:54 -1023.759867 8.544757 BFGS: 319 16:18:54 -1024.765444 8.617499 BFGS: 320 16:18:54 -1025.790057 8.697271 BFGS: 321 16:18:55 -1026.846603 8.783749 BFGS: 322 16:18:55 -1027.950012 8.877593 BFGS: 323 16:18:55 -1029.122709 8.978273 BFGS: 324 16:18:55 -1030.373277 9.081408 BFGS: 325 16:18:55 -1031.658043 9.178417 BFGS: 326 16:18:55 -1032.938793 9.269460 BFGS: 327 16:18:55 -1034.212036 9.361693 BFGS: 328 16:18:55 -1035.489741 9.460611 BFGS: 329 16:18:55 -1036.778701 9.570251 BFGS: 330 16:18:55 -1038.087836 9.691889 BFGS: 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9.850125 BFGS: 1647 16:28:46 -2124.081642 9.930270 BFGS: 1648 16:28:47 -2124.320137 10.012802 BFGS: 1649 16:28:47 -2124.597709 10.120036 BFGS: 1650 16:28:48 -2124.955013 10.208626 BFGS: 1651 16:28:48 -2125.441467 10.343607 BFGS: 1652 16:28:49 -2125.888271 10.146906 BFGS: 1653 16:28:49 -2126.363637 9.865173 BFGS: 1654 16:28:50 -2126.849390 8.804223 BFGS: 1655 16:28:51 -2127.186950 8.247783 BFGS: 1656 16:28:51 -2127.773895 7.603543 BFGS: 1657 16:28:52 -2128.428323 7.392954 BFGS: 1658 16:28:53 -2129.031621 7.414746 BFGS: 1659 16:28:53 -2129.712412 7.619946 BFGS: 1660 16:28:54 -2130.275594 7.776564 BFGS: 1661 16:28:54 -2130.773993 7.818724 BFGS: 1662 16:28:54 -2131.154341 7.672445 BFGS: 1663 16:28:55 -2131.457730 7.391003 BFGS: 1664 16:28:55 -2131.693840 7.087573 BFGS: 1665 16:28:56 -2131.894007 6.759104 BFGS: 1666 16:28:56 -2132.073850 6.431350 BFGS: 1667 16:28:56 -2132.231617 6.252297 BFGS: 1668 16:28:57 -2132.375898 6.345552 BFGS: 1669 16:28:57 -2132.502846 6.431830 BFGS: 1670 16:28:57 -2132.617235 6.474077 BFGS: 1671 16:28:58 -2132.718486 6.490673 BFGS: 1672 16:28:58 -2132.813221 6.438289 BFGS: 1673 16:28:59 -2132.906665 6.323221 BFGS: 1674 16:29:00 -2133.016308 6.044155 BFGS: 1675 16:29:00 -2133.122855 5.790128 BFGS: 1676 16:29:01 -2133.295519 5.349170 BFGS: 1677 16:29:01 -2133.409873 5.819574 BFGS: 1678 16:29:02 -2133.525234 6.254137 BFGS: 1679 16:29:02 -2133.663514 6.655990 BFGS: 1680 16:29:03 -2133.861831 6.405331 BFGS: 1681 16:29:03 -2134.005986 6.106851 BFGS: 1682 16:29:04 -2134.101753 6.028419 BFGS: 1683 16:29:04 -2134.173000 5.774591 BFGS: 1684 16:29:05 -2134.240591 5.662404 BFGS: 1685 16:29:06 -2134.290746 5.585904 BFGS: 1686 16:29:07 -2134.340065 5.572235 BFGS: 1687 16:29:07 -2134.393645 5.538074 BFGS: 1688 16:29:08 -2134.454048 5.515242 BFGS: 1689 16:29:09 -2134.523452 5.472832 BFGS: 1690 16:29:09 -2134.602762 5.430789 BFGS: 1691 16:29:10 -2134.694252 5.375256 BFGS: 1692 16:29:10 -2134.799726 5.478783 BFGS: 1693 16:29:11 -2134.922461 5.665890 BFGS: 1694 16:29:11 -2135.066373 5.874609 BFGS: 1695 16:29:12 -2135.243314 6.080958 BFGS: 1696 16:29:12 -2135.478207 6.239563 BFGS: 1697 16:29:13 -2135.722234 6.121911 BFGS: 1698 16:29:13 -2136.067168 5.586217 BFGS: 1699 16:29:14 -2136.336388 4.890219 BFGS: 1700 16:29:14 -2136.572298 4.556654 BFGS: 1701 16:29:15 -2136.713027 4.884706 BFGS: 1702 16:29:15 -2136.799447 4.990234 BFGS: 1703 16:29:16 -2136.869075 5.089278 BFGS: 1704 16:29:17 -2136.921520 5.098961 BFGS: 1705 16:29:17 -2136.962214 5.096931 BFGS: 1706 16:29:17 -2136.982607 5.075420 BFGS: 1707 16:29:18 -2137.014505 5.046535 BFGS: 1708 16:29:19 -2137.035701 5.021886 BFGS: 1709 16:29:19 -2137.074928 5.192081 BFGS: 1710 16:29:19 -2137.107648 5.241188 BFGS: 1711 16:29:20 -2137.174104 5.348334 BFGS: 1712 16:29:20 -2137.239875 5.371169 BFGS: 1713 16:29:21 -2137.332318 5.306367 BFGS: 1714 16:29:21 -2137.457886 5.111761 BFGS: 1715 16:29:22 -2137.668831 4.761346 BFGS: 1716 16:29:22 -2138.046134 4.606648 BFGS: 1717 16:29:22 -2138.504584 3.591257 BFGS: 1718 16:29:23 -2138.977120 3.179557 BFGS: 1719 16:29:24 -2139.288235 2.897163 BFGS: 1720 16:29:24 -2139.423224 2.813105 BFGS: 1721 16:29:25 -2139.481046 2.486256 BFGS: 1722 16:29:26 -2139.509243 2.358444 BFGS: 1723 16:29:26 -2139.519141 2.268293 BFGS: 1724 16:29:26 -2139.522150 2.244408 BFGS: 1725 16:29:27 -2139.524136 2.194818 BFGS: 1726 16:29:27 -2139.525697 2.134951 BFGS: 1727 16:29:28 -2139.527455 2.062933 BFGS: 1728 16:29:28 -2139.529760 2.001894 BFGS: 1729 16:29:28 -2139.533878 1.954621 BFGS: 1730 16:29:29 -2139.542371 1.940506 BFGS: 1731 16:29:29 -2139.558829 1.996864 BFGS: 1732 16:29:30 -2139.591457 2.163218 BFGS: 1733 16:29:30 -2139.651881 2.581309 BFGS: 1734 16:29:31 -2139.759554 3.141155 BFGS: 1735 16:29:31 -2139.933653 3.478440 BFGS: 1736 16:29:31 -2140.128653 3.054279 BFGS: 1737 16:29:32 -2140.333789 2.274089 BFGS: 1738 16:29:32 -2140.513271 1.783864 BFGS: 1739 16:29:33 -2140.580767 1.376049 BFGS: 1740 16:29:33 -2140.609849 1.103395 BFGS: 1741 16:29:33 -2140.623517 0.986309 BFGS: 1742 16:29:34 -2140.629427 0.987492 BFGS: 1743 16:29:34 -2140.631693 1.004301 BFGS: 1744 16:29:35 -2140.632751 0.995025 BFGS: 1745 16:29:35 -2140.633467 0.984793 BFGS: 1746 16:29:36 -2140.634269 0.968786 BFGS: 1747 16:29:36 -2140.635226 0.955185 BFGS: 1748 16:29:37 -2140.636874 0.951569 BFGS: 1749 16:29:37 -2140.639811 0.915944 BFGS: 1750 16:29:38 -2140.645293 0.899148 BFGS: 1751 16:29:38 -2140.655347 0.890797 BFGS: 1752 16:29:39 -2140.670085 0.837395 BFGS: 1753 16:29:39 -2140.685441 0.728109 BFGS: 1754 16:29:39 -2140.694546 0.848758 BFGS: 1755 16:29:40 -2140.697619 0.968325 BFGS: 1756 16:29:40 -2140.698328 1.001169 BFGS: 1757 16:29:41 -2140.698554 1.000066 BFGS: 1758 16:29:41 -2140.698652 1.001756 BFGS: 1759 16:29:42 -2140.698703 1.002625 BFGS: 1760 16:29:42 -2140.698736 1.006802 BFGS: 1761 16:29:43 -2140.698753 1.009531 BFGS: 1762 16:29:43 -2140.698763 1.012532 BFGS: 1763 16:29:44 -2140.698767 1.013406 BFGS: 1764 16:29:45 -2140.698775 1.015564 BFGS: 1765 16:29:45 -2140.698779 1.016038 BFGS: 1766 16:29:46 -2140.698796 1.017340 BFGS: 1767 16:29:47 -2140.698826 1.018735 BFGS: 1768 16:29:47 -2140.698907 1.020794 BFGS: 1769 16:29:48 -2140.699099 1.023522 BFGS: 1770 16:29:49 -2140.699532 1.025458 BFGS: 1771 16:29:50 -2140.700754 1.025824 BFGS: 1772 16:29:50 -2140.703323 1.018319 BFGS: 1773 16:29:51 -2140.708417 0.993869 BFGS: 1774 16:29:51 -2140.715239 0.948546 BFGS: 1775 16:29:52 -2140.720403 0.925713 BFGS: 1776 16:29:53 -2140.722003 0.892498 BFGS: 1777 16:29:53 -2140.722218 0.878600 BFGS: 1778 16:29:54 -2140.722247 0.878269 BFGS: 1779 16:29:55 -2140.722261 0.877022 BFGS: 1780 16:29:55 -2140.722270 0.875401 BFGS: 1781 16:29:56 -2140.722293 0.871598 BFGS: 1782 16:29:56 -2140.722330 0.880346 BFGS: 1783 16:29:57 -2140.722452 0.896895 BFGS: 1784 16:29:58 -2140.722724 0.923185 BFGS: 1785 16:29:59 -2140.723521 0.965572 BFGS: 1786 16:30:00 -2140.725382 1.030790 BFGS: 1787 16:30:01 -2140.730214 1.111128 BFGS: 1788 16:30:02 -2140.741151 1.182458 BFGS: 1789 16:30:03 -2140.762926 1.145288 BFGS: 1790 16:30:04 -2140.792252 0.862835 BFGS: 1791 16:30:05 -2140.814932 0.414508 BFGS: 1792 16:30:05 -2140.823481 0.094870 BFGS: 1793 16:30:06 -2140.824491 0.044998 BFGS: 1794 16:30:07 -2140.824615 0.022793 BFGS: 1795 16:30:08 -2140.824639 0.008392 BFGS: 1796 16:30:09 -2140.824645 0.002890 BFGS: 1797 16:30:09 -2140.824646 0.000786 BFGS: 1798 16:30:10 -2140.824646 0.000378 BFGS: 1799 16:30:11 -2140.824646 0.000139 BFGS: 1800 16:30:11 -2140.824646 0.000028 BFGS: 1801 16:30:12 -2140.824646 0.000011 BFGS: 1802 16:30:13 -2140.824646 0.000004 BFGS: 1803 16:30:13 -2140.824646 0.000001 BFGS: 1804 16:30:14 -2140.824646 0.000000 BFGS: 1805 16:30:14 -2140.824646 0.000000 BFGS: 1806 16:30:15 -2140.824646 0.000000 BFGS: 1807 16:30:15 -2140.824646 0.000000 BFGS: 1808 16:30:16 -2140.824646 0.000000 BFGS: 1809 16:30:17 -2140.824646 0.000000 Minimization converged after 1809 steps. Maximum force component: 1.0291018469950775e-08 eV/Angstrom Maximum stress component: 1.0577853512454379e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.91683828e-01 0.00000000e+00 6.89976481e-01] [2.91683828e-01 5.00000000e-01 6.89976481e-01] [5.07347491e-01 6.72717590e-33 7.70806872e-01] [7.34749108e-03 5.00000000e-01 7.70806872e-01] [6.29326441e-01 3.50983090e-33 5.11423268e-01] [1.29326441e-01 5.00000000e-01 5.11423268e-01] [5.46441226e-02 6.72717590e-33 7.33511859e-01] [5.54644123e-01 5.00000000e-01 7.33511859e-01] [7.69665421e-01 5.65025388e-01 7.92330277e-01] [7.69665421e-01 4.34974612e-01 7.92330277e-01] [2.69665421e-01 6.50253883e-02 7.92330277e-01] [2.69665421e-01 9.34974612e-01 7.92330277e-01] [6.78268623e-01 5.96284893e-02 9.03852395e-01] [6.78268623e-01 9.40371511e-01 9.03852395e-01] [1.78268623e-01 5.59628489e-01 9.03852395e-01] [1.78268623e-01 4.40371511e-01 9.03852395e-01] [6.77023125e-01 7.47230336e-01 1.17181857e-01] [6.77023125e-01 2.52769664e-01 1.17181857e-01] [1.77023125e-01 2.47230336e-01 1.17181857e-01] [1.77023125e-01 7.52769664e-01 1.17181857e-01] [3.72997005e-01 5.62492643e-01 4.68258970e-01] [3.72997005e-01 4.37507357e-01 4.68258970e-01] [8.72997005e-01 6.24926431e-02 4.68258970e-01] [8.72997005e-01 9.37507357e-01 4.68258970e-01] [7.50490762e-01 2.81854946e-01 6.92841449e-01] [7.50490762e-01 7.18145054e-01 6.92841449e-01] [2.50490762e-01 7.81854946e-01 6.92841449e-01] [2.50490762e-01 2.18145054e-01 6.92841449e-01] [4.16960779e-01 6.67962319e-02 9.85538739e-01] [4.16960779e-01 9.33203768e-01 9.85538739e-01] [9.16960779e-01 5.66796232e-01 9.85538739e-01] [9.16960779e-01 4.33203768e-01 9.85538739e-01] [4.35086135e-01 7.31636819e-01 4.75307866e-02] [4.35086135e-01 2.68363181e-01 4.75307866e-02] [9.35086135e-01 2.31636819e-01 4.75307866e-02] [9.35086135e-01 7.68363181e-01 4.75307866e-02] [8.35594049e-02 3.26509782e-01 9.58164722e-01] [8.35594049e-02 6.73490218e-01 9.58164722e-01] [5.83559405e-01 8.26509782e-01 9.58164722e-01] [5.83559405e-01 1.73490218e-01 9.58164722e-01] [8.64803823e-01 3.37983868e-01 1.53137888e-01] [8.64803823e-01 6.62016132e-01 1.53137888e-01] [3.64803823e-01 8.37983868e-01 1.53137888e-01] [3.64803823e-01 1.62016132e-01 1.53137888e-01] [8.20830295e-01 6.81347126e-01 9.13295634e-01] [8.20830295e-01 3.18652874e-01 9.13295634e-01] [3.20830295e-01 1.81347126e-01 9.13295634e-01] [3.20830295e-01 8.18652874e-01 9.13295634e-01] [5.67026722e-01 8.54044311e-01 6.40103186e-01] [5.67026722e-01 1.45955689e-01 6.40103186e-01] [6.70267222e-02 3.54044311e-01 6.40103186e-01] [6.70267222e-02 6.45955689e-01 6.40103186e-01] [7.07589815e-02 9.17214047e-02 1.03506737e-01] [7.07589815e-02 9.08278595e-01 1.03506737e-01] [5.70758981e-01 5.91721405e-01 1.03506737e-01] [5.70758981e-01 4.08278595e-01 1.03506737e-01] [7.32478657e-01 5.94644292e-01 4.58638515e-01] [7.32478657e-01 4.05355708e-01 4.58638515e-01] [2.32478657e-01 9.46442920e-02 4.58638515e-01] [2.32478657e-01 9.05355708e-01 4.58638515e-01] [1.49618164e-01 5.96938392e-01 2.33604530e-01] [1.49618164e-01 4.03061608e-01 2.33604530e-01] [6.49618164e-01 9.69383919e-02 2.33604530e-01] [6.49618164e-01 9.03061608e-01 2.33604530e-01] [9.36459020e-01 1.54121585e-01 7.68293979e-01] [9.36459020e-01 8.45878415e-01 7.68293979e-01] [4.36459020e-01 6.54121585e-01 7.68293979e-01] [4.36459020e-01 3.45878415e-01 7.68293979e-01] [9.14636802e-01 2.26719687e-01 3.85346529e-01] [9.14636802e-01 7.73280313e-01 3.85346529e-01] [4.14636802e-01 7.26719687e-01 3.85346529e-01] [4.14636802e-01 2.73280313e-01 3.85346529e-01]] cellpar = Cell([[4.625219677336884, 1.129680991565398e-17, 1.4652960449179073], [-1.2851322356921385e-17, 10.53550896186317, -5.5310595653270343e-17], [-0.6799188528495294, -3.34035296932556e-17, 5.035795516680712]]) forces = [[ 4.71550148e-09 4.87071494e-26 -4.65838634e-09] [ 4.71550148e-09 4.87071494e-26 -4.65838634e-09] [-4.00088018e-09 -2.93669863e-26 1.97409780e-09] [-4.00088018e-09 -2.93669863e-26 1.97409780e-09] [ 7.73504747e-09 3.38748244e-26 -2.80282160e-11] [ 7.73504747e-09 3.38748244e-26 -2.80282160e-11] [-6.46482245e-09 -1.83409512e-26 -1.62607845e-09] [-6.46482245e-09 -1.83409512e-26 -1.62607845e-09] [-9.47438820e-10 -4.90700757e-10 4.10780598e-09] [-9.47438820e-10 4.90700757e-10 4.10780598e-09] [-9.47438820e-10 -4.90700757e-10 4.10780598e-09] [-9.47438820e-10 4.90700757e-10 4.10780598e-09] [-3.42367867e-09 1.20565477e-09 5.23352063e-10] [-3.42367867e-09 -1.20565477e-09 5.23352063e-10] [-3.42367867e-09 1.20565477e-09 5.23352063e-10] [-3.42367867e-09 -1.20565477e-09 5.23352063e-10] [-3.69051201e-10 -1.48397699e-09 1.08258696e-09] [-3.69051201e-10 1.48397699e-09 1.08258696e-09] [-3.69051201e-10 -1.48397699e-09 1.08258696e-09] [-3.69051201e-10 1.48397699e-09 1.08258696e-09] [-8.85041084e-10 -5.48317249e-09 -3.83430642e-10] [-8.85041084e-10 5.48317249e-09 -3.83430642e-10] [-8.85041084e-10 -5.48317249e-09 -3.83430642e-10] [-8.85041084e-10 5.48317249e-09 -3.83430642e-10] [-1.26875781e-09 1.76969963e-09 -1.70625290e-09] [-1.26875781e-09 -1.76969963e-09 -1.70625290e-09] [-1.26875781e-09 1.76969963e-09 -1.70625290e-09] [-1.26875781e-09 -1.76969963e-09 -1.70625290e-09] [-3.68311401e-10 8.85782859e-10 9.72251379e-10] [-3.68311401e-10 -8.85782859e-10 9.72251379e-10] [-3.68311401e-10 8.85782859e-10 9.72251379e-10] [-3.68311401e-10 -8.85782859e-10 9.72251379e-10] [-1.20788616e-09 9.38839437e-09 -5.65260427e-10] [-1.20788616e-09 -9.38839437e-09 -5.65260427e-10] [-1.20788616e-09 9.38839437e-09 -5.65260427e-10] [-1.20788616e-09 -9.38839437e-09 -5.65260427e-10] [-1.59595051e-09 -1.75324273e-09 -2.69854486e-10] [-1.59595051e-09 1.75324273e-09 -2.69854486e-10] [-1.59595051e-09 -1.75324273e-09 -2.69854486e-10] [-1.59595051e-09 1.75324273e-09 -2.69854486e-10] [-2.33927930e-09 -1.18481930e-09 1.67059287e-09] [-2.33927930e-09 1.18481930e-09 1.67059287e-09] [-2.33927930e-09 -1.18481930e-09 1.67059287e-09] [-2.33927930e-09 1.18481930e-09 1.67059287e-09] [ 2.56187987e-10 2.58816965e-09 4.00691733e-09] [ 2.56187987e-10 -2.58816965e-09 4.00691733e-09] [ 2.56187987e-10 2.58816965e-09 4.00691733e-09] [ 2.56187987e-10 -2.58816965e-09 4.00691733e-09] [ 2.09761097e-09 2.19070265e-09 8.02621865e-10] [ 2.09761097e-09 -2.19070265e-09 8.02621865e-10] [ 2.09761097e-09 2.19070265e-09 8.02621865e-10] [ 2.09761097e-09 -2.19070265e-09 8.02621865e-10] [ 3.85357538e-09 -7.73648291e-10 -3.54781515e-09] [ 3.85357538e-09 7.73648291e-10 -3.54781515e-09] [ 3.85357538e-09 -7.73648291e-10 -3.54781515e-09] [ 3.85357538e-09 7.73648291e-10 -3.54781515e-09] [ 4.98428182e-09 1.69189485e-09 -3.07534993e-09] [ 4.98428182e-09 -1.69189485e-09 -3.07534993e-09] [ 4.98428182e-09 1.69189485e-09 -3.07534993e-09] [ 4.98428182e-09 -1.69189485e-09 -3.07534993e-09] [ 2.45144398e-09 -3.82029952e-09 1.71537945e-09] [ 2.45144398e-09 3.82029952e-09 1.71537945e-09] [ 2.45144398e-09 -3.82029952e-09 1.71537945e-09] [ 2.45144398e-09 3.82029952e-09 1.71537945e-09] [ 9.75928850e-11 -4.99672014e-11 2.27195505e-09] [ 9.75928850e-11 4.99672014e-11 2.27195505e-09] [ 9.75928850e-11 -4.99672014e-11 2.27195505e-09] [ 9.75928850e-11 4.99672014e-11 2.27195505e-09] [-2.32772310e-09 1.02910185e-08 -5.43631887e-09] [-2.32772310e-09 -1.02910185e-08 -5.43631887e-09] [-2.32772310e-09 1.02910185e-08 -5.43631887e-09] [-2.32772310e-09 -1.02910185e-08 -5.43631887e-09]] stress = [ 4.92843288e-11 -7.03164189e-11 -5.19568699e-11 1.42813357e-28 1.05778535e-10 5.21624316e-28] energy per atom = -29.733675639510093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0