element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 21:51:55 -276.784756 23.7889 BFGS: 1 21:51:55 -296.053926 22.1278 BFGS: 2 21:51:56 -315.201991 20.2209 BFGS: 3 21:51:56 -335.143441 17.7795 BFGS: 4 21:51:57 -356.136267 15.7900 BFGS: 5 21:51:57 -374.142440 14.5327 BFGS: 6 21:51:58 -390.101013 13.9584 BFGS: 7 21:51:58 -405.663825 13.1380 BFGS: 8 21:51:59 -418.075836 11.6669 BFGS: 9 21:52:00 -428.179964 10.1983 BFGS: 10 21:52:00 -438.799738 8.4204 BFGS: 11 21:52:01 -446.930735 6.7672 BFGS: 12 21:52:02 -453.870673 6.2817 BFGS: 13 21:52:03 -459.636013 5.2322 BFGS: 14 21:52:03 -464.187304 4.4040 BFGS: 15 21:52:03 -467.710021 3.6073 BFGS: 16 21:52:04 -470.380842 3.0689 BFGS: 17 21:52:04 -472.489733 3.9272 BFGS: 18 21:52:05 -473.994609 4.5532 BFGS: 19 21:52:05 -475.317898 5.0752 BFGS: 20 21:52:06 -476.628214 5.5607 BFGS: 21 21:52:07 -478.053532 5.9508 BFGS: 22 21:52:07 -479.942751 6.1315 BFGS: 23 21:52:08 -481.996736 6.2150 BFGS: 24 21:52:08 -484.061290 6.3060 BFGS: 25 21:52:09 -486.038649 6.4277 BFGS: 26 21:52:10 -488.040767 6.7335 BFGS: 27 21:52:11 -490.024220 9.4105 BFGS: 28 21:52:12 -491.934606 12.2614 BFGS: 29 21:52:12 -493.711211 15.2965 BFGS: 30 21:52:13 -495.352151 18.4803 BFGS: 31 21:52:14 -496.917960 21.7063 BFGS: 32 21:52:15 -498.442779 24.7757 BFGS: 33 21:52:15 -499.896042 27.3391 BFGS: 34 21:52:16 -501.219279 29.0015 BFGS: 35 21:52:17 -502.410466 29.7382 BFGS: 36 21:52:18 -503.526971 29.8298 BFGS: 37 21:52:18 -504.612787 29.6723 BFGS: 38 21:52:18 -505.684215 29.3365 BFGS: 39 21:52:19 -506.746084 29.0254 BFGS: 40 21:52:20 -507.801917 28.5656 BFGS: 41 21:52:21 -508.849988 28.3268 BFGS: 42 21:52:21 -509.894403 27.7092 BFGS: 43 21:52:22 -510.930791 27.6098 BFGS: 44 21:52:22 -511.967367 27.0685 BFGS: 45 21:52:23 -512.999995 26.7885 BFGS: 46 21:52:23 -514.032759 26.4098 BFGS: 47 21:52:24 -515.064882 26.0940 BFGS: 48 21:52:24 -516.097895 25.7629 BFGS: 49 21:52:25 -517.132103 25.4516 BFGS: 50 21:52:26 -518.166636 25.1437 BFGS: 51 21:52:26 -519.202466 24.8450 BFGS: 52 21:52:27 -520.239571 24.5543 BFGS: 53 21:52:28 -521.277932 24.2699 BFGS: 54 21:52:29 -522.317452 23.9912 BFGS: 55 21:52:29 -523.357985 23.7173 BFGS: 56 21:52:30 -524.399330 23.4473 BFGS: 57 21:52:30 -525.441237 23.1805 BFGS: 58 21:52:31 -526.483407 22.9162 BFGS: 59 21:52:32 -527.525497 22.6535 BFGS: 60 21:52:33 -528.567115 22.3920 BFGS: 61 21:52:33 -529.607940 22.1308 BFGS: 62 21:52:34 -530.647673 21.8695 BFGS: 63 21:52:35 -531.685503 21.6083 BFGS: 64 21:52:35 -532.720951 21.3455 BFGS: 65 21:52:36 -533.753466 21.0808 BFGS: 66 21:52:37 -534.782300 20.8137 BFGS: 67 21:52:37 -535.807789 20.5358 BFGS: 68 21:52:38 -536.827588 20.2616 BFGS: 69 21:52:38 -537.842073 19.9848 BFGS: 70 21:52:39 -538.851167 19.7069 BFGS: 71 21:52:39 -539.854078 19.4286 BFGS: 72 21:52:39 -540.850462 19.1460 BFGS: 73 21:52:39 -541.840123 18.8610 BFGS: 74 21:52:40 -542.822988 18.5714 BFGS: 75 21:52:41 -543.798424 18.2825 BFGS: 76 21:52:41 -544.768140 17.9998 BFGS: 77 21:52:41 -545.730995 17.7114 BFGS: 78 21:52:42 -546.687976 17.4214 BFGS: 79 21:52:43 -547.639343 17.1305 BFGS: 80 21:52:43 -548.585625 16.8413 BFGS: 81 21:52:44 -549.528622 16.5539 BFGS: 82 21:52:44 -550.468416 16.2747 BFGS: 83 21:52:45 -551.407094 15.9938 BFGS: 84 21:52:46 -552.346226 15.7250 BFGS: 85 21:52:47 -553.286400 15.4582 BFGS: 86 21:52:48 -554.229033 15.1992 BFGS: 87 21:52:48 -555.175923 14.9560 BFGS: 88 21:52:49 -556.128893 14.7141 BFGS: 89 21:52:50 -557.088742 14.4810 BFGS: 90 21:52:50 -558.054148 14.2588 BFGS: 91 21:52:51 -559.015135 14.0457 BFGS: 92 21:52:51 -559.974982 13.8384 BFGS: 93 21:52:53 -560.935761 13.6448 BFGS: 94 21:52:53 -561.900494 13.4443 BFGS: 95 21:52:54 -562.870296 13.2570 BFGS: 96 21:52:55 -563.847053 13.0657 BFGS: 97 21:52:56 -564.830475 12.8826 BFGS: 98 21:52:57 -565.823095 12.7018 BFGS: 99 21:52:58 -566.827289 12.5269 BFGS: 100 21:52:59 -567.851035 12.3463 BFGS: 101 21:53:00 -568.890316 12.1813 BFGS: 102 21:53:01 -569.951950 12.0190 BFGS: 103 21:53:02 -571.040035 11.8652 BFGS: 104 21:53:03 -572.161520 11.7164 BFGS: 105 21:53:03 -573.324566 11.5775 BFGS: 106 21:53:05 -574.535467 11.4502 BFGS: 107 21:53:05 -575.806617 11.3326 BFGS: 108 21:53:06 -577.154318 11.2306 BFGS: 109 21:53:07 -578.597656 11.1465 BFGS: 110 21:53:07 -580.164696 11.0849 BFGS: 111 21:53:08 -581.893566 11.0559 BFGS: 112 21:53:09 -583.842854 11.0636 BFGS: 113 21:53:10 -586.058080 11.1133 BFGS: 114 21:53:11 -588.646755 11.2238 BFGS: 115 21:53:12 -591.757368 11.4165 BFGS: 116 21:53:12 -595.633931 11.7508 BFGS: 117 21:53:13 -600.653080 13.7740 BFGS: 118 21:53:14 -606.675111 16.0986 BFGS: 119 21:53:14 -613.645950 18.5049 BFGS: 120 21:53:15 -621.500674 20.5625 BFGS: 121 21:53:15 -629.784261 21.3182 BFGS: 122 21:53:16 -637.141279 20.1955 BFGS: 123 21:53:17 -642.684533 16.7850 BFGS: 124 21:53:18 -645.171801 16.3067 BFGS: 125 21:53:19 -647.060056 15.6344 BFGS: 126 21:53:21 -648.797917 15.2011 BFGS: 127 21:53:22 -650.476489 14.8409 BFGS: 128 21:53:22 -652.130356 14.5570 BFGS: 129 21:53:23 -653.773325 14.3071 BFGS: 130 21:53:24 -655.398505 14.0876 BFGS: 131 21:53:26 -656.979899 13.8856 BFGS: 132 21:53:27 -658.516082 13.6980 BFGS: 133 21:53:29 -660.004608 13.5093 BFGS: 134 21:53:30 -661.440820 13.3234 BFGS: 135 21:53:31 -662.821303 13.1331 BFGS: 136 21:53:32 -664.143584 12.9379 BFGS: 137 21:53:32 -665.405818 12.7356 BFGS: 138 21:53:34 -666.608448 12.5271 BFGS: 139 21:53:36 -667.752280 12.3128 BFGS: 140 21:53:37 -668.839043 12.0943 BFGS: 141 21:53:38 -669.871111 12.0256 BFGS: 142 21:53:40 -670.851310 11.9889 BFGS: 143 21:53:41 -671.782978 11.9542 BFGS: 144 21:53:43 -672.668376 11.9222 BFGS: 145 21:53:43 -673.513654 11.8929 BFGS: 146 21:53:44 -674.319694 11.8669 BFGS: 147 21:53:46 -675.090696 11.8467 BFGS: 148 21:53:47 -675.831009 11.8276 BFGS: 149 21:53:48 -676.542238 11.8103 BFGS: 150 21:53:48 -677.227424 11.7965 BFGS: 151 21:53:49 -677.888778 11.7848 BFGS: 152 21:53:50 -678.529451 11.7764 BFGS: 153 21:53:51 -679.151666 11.7694 BFGS: 154 21:53:52 -679.757502 11.7649 BFGS: 155 21:53:53 -680.348972 11.7611 BFGS: 156 21:53:54 -680.927485 11.7594 BFGS: 157 21:53:55 -681.494645 11.7581 BFGS: 158 21:53:56 -682.051758 11.7574 BFGS: 159 21:53:57 -682.600011 11.7567 BFGS: 160 21:53:58 -683.141045 11.7555 BFGS: 161 21:53:59 -683.675208 11.7551 BFGS: 162 21:54:00 -684.203198 11.7526 BFGS: 163 21:54:01 -684.725586 11.7476 BFGS: 164 21:54:01 -685.242966 11.7410 BFGS: 165 21:54:04 -685.755845 11.7313 BFGS: 166 21:54:05 -686.264615 11.7191 BFGS: 167 21:54:06 -686.769634 11.7033 BFGS: 168 21:54:06 -687.271200 11.6839 BFGS: 169 21:54:07 -687.769406 11.6600 BFGS: 170 21:54:08 -688.264538 11.6323 BFGS: 171 21:54:09 -688.756776 11.5996 BFGS: 172 21:54:09 -689.246217 11.5620 BFGS: 173 21:54:10 -689.732954 11.5190 BFGS: 174 21:54:11 -690.217045 11.4707 BFGS: 175 21:54:12 -690.698538 11.4165 BFGS: 176 21:54:13 -691.177482 11.3567 BFGS: 177 21:54:14 -691.654022 11.2905 BFGS: 178 21:54:15 -692.127968 11.2197 BFGS: 179 21:54:17 -692.599402 11.1417 BFGS: 180 21:54:18 -693.068302 11.0589 BFGS: 181 21:54:19 -693.534717 10.9697 BFGS: 182 21:54:19 -693.998659 10.8758 BFGS: 183 21:54:20 -694.460052 10.7761 BFGS: 184 21:54:21 -694.919088 10.6726 BFGS: 185 21:54:22 -695.375751 10.5632 BFGS: 186 21:54:23 -695.830142 10.4513 BFGS: 187 21:54:24 -696.282341 10.3340 BFGS: 188 21:54:25 -696.732431 10.2149 BFGS: 189 21:54:25 -697.180535 10.0914 BFGS: 190 21:54:26 -697.626761 9.9686 BFGS: 191 21:54:27 -698.071124 9.8420 BFGS: 192 21:54:28 -698.513977 9.7127 BFGS: 193 21:54:29 -698.955418 9.5820 BFGS: 194 21:54:30 -699.395801 9.4516 BFGS: 195 21:54:31 -699.835060 9.3190 BFGS: 196 21:54:31 -700.273259 9.1868 BFGS: 197 21:54:32 -700.710861 9.0540 BFGS: 198 21:54:32 -701.147700 8.9204 BFGS: 199 21:54:33 -701.583952 8.7896 BFGS: 200 21:54:33 -702.019912 8.6588 BFGS: 201 21:54:34 -702.455512 8.5290 BFGS: 202 21:54:34 -702.891100 8.4003 BFGS: 203 21:54:35 -703.326821 8.2712 BFGS: 204 21:54:36 -703.762636 8.1455 BFGS: 205 21:54:37 -704.198657 8.0192 BFGS: 206 21:54:38 -704.635169 7.8957 BFGS: 207 21:54:38 -705.072175 7.7722 BFGS: 208 21:54:39 -705.509922 7.6521 BFGS: 209 21:54:40 -705.948345 7.5317 BFGS: 210 21:54:40 -706.387725 7.4140 BFGS: 211 21:54:41 -706.828888 7.2969 BFGS: 212 21:54:42 -707.269569 7.1822 BFGS: 213 21:54:42 -707.711686 7.0695 BFGS: 214 21:54:42 -708.155460 6.9564 BFGS: 215 21:54:42 -708.600259 6.8467 BFGS: 216 21:54:43 -709.046841 6.7350 BFGS: 217 21:54:43 -709.494582 6.6277 BFGS: 218 21:54:44 -709.944145 6.5188 BFGS: 219 21:54:45 -710.395050 6.4139 BFGS: 220 21:54:45 -710.847913 6.3075 BFGS: 221 21:54:46 -711.302262 6.2050 BFGS: 222 21:54:46 -711.758714 6.1010 BFGS: 223 21:54:47 -712.216782 6.0011 BFGS: 224 21:54:48 -712.677096 5.8996 BFGS: 225 21:54:49 -713.139148 5.8024 BFGS: 226 21:54:50 -713.603660 5.7035 BFGS: 227 21:54:51 -714.070138 5.6081 BFGS: 228 21:54:52 -714.539088 5.5118 BFGS: 229 21:54:53 -715.010011 5.4210 BFGS: 230 21:54:54 -715.483439 5.3283 BFGS: 231 21:54:55 -715.958814 5.2416 BFGS: 232 21:54:56 -716.436990 5.1529 BFGS: 233 21:54:57 -716.917237 5.0701 BFGS: 234 21:54:57 -717.400369 4.9864 BFGS: 235 21:54:58 -717.885760 4.9082 BFGS: 236 21:54:59 -718.374170 4.8299 BFGS: 237 21:55:00 -718.864898 4.7568 BFGS: 238 21:55:01 -719.358607 4.6859 BFGS: 239 21:55:01 -719.854972 4.6196 BFGS: 240 21:55:02 -720.354441 4.5573 BFGS: 241 21:55:03 -720.856514 4.4992 BFGS: 242 21:55:04 -721.359460 4.4452 BFGS: 243 21:55:05 -721.858570 4.3970 BFGS: 244 21:55:06 -722.354712 4.3535 BFGS: 245 21:55:06 -722.847382 4.3162 BFGS: 246 21:55:07 -723.337381 4.3067 BFGS: 247 21:55:08 -723.824435 4.3569 BFGS: 248 21:55:09 -724.309392 4.4078 BFGS: 249 21:55:09 -724.791478 4.4579 BFGS: 250 21:55:10 -725.271548 4.5086 BFGS: 251 21:55:11 -725.749255 4.5585 BFGS: 252 21:55:12 -726.225069 4.6092 BFGS: 253 21:55:13 -726.698788 4.6599 BFGS: 254 21:55:14 -727.171074 4.7105 BFGS: 255 21:55:16 -727.641422 4.7603 BFGS: 256 21:55:17 -728.110508 4.8109 BFGS: 257 21:55:17 -728.577885 4.8608 BFGS: 258 21:55:19 -729.044087 4.9114 BFGS: 259 21:55:20 -729.508874 4.9615 BFGS: 260 21:55:21 -729.972717 5.0121 BFGS: 261 21:55:22 -730.435453 5.0625 BFGS: 262 21:55:23 -730.897629 5.1142 BFGS: 263 21:55:24 -731.359204 5.1650 BFGS: 264 21:55:25 -731.820251 5.2161 BFGS: 265 21:55:26 -732.281150 5.2676 BFGS: 266 21:55:27 -732.742193 5.3196 BFGS: 267 21:55:28 -733.203369 5.3717 BFGS: 268 21:55:28 -733.665124 5.4257 BFGS: 269 21:55:28 -734.127649 5.4801 BFGS: 270 21:55:29 -734.591703 5.5341 BFGS: 271 21:55:31 -735.056063 5.5874 BFGS: 272 21:55:32 -735.521086 5.6416 BFGS: 273 21:55:32 -735.986199 5.6945 BFGS: 274 21:55:33 -736.452045 5.7497 BFGS: 275 21:55:33 -736.918453 5.8017 BFGS: 276 21:55:34 -737.385816 5.8572 BFGS: 277 21:55:34 -737.847409 5.9536 BFGS: 278 21:55:36 -738.312372 6.0876 BFGS: 279 21:55:36 -738.781142 6.2045 BFGS: 280 21:55:37 -739.250170 6.3250 BFGS: 281 21:55:38 -739.719272 6.4444 BFGS: 282 21:55:39 -740.189067 6.5704 BFGS: 283 21:55:40 -740.660245 6.6849 BFGS: 284 21:55:41 -741.131264 6.8098 BFGS: 285 21:55:41 -741.601993 6.9250 BFGS: 286 21:55:42 -742.072481 7.0464 BFGS: 287 21:55:43 -742.542686 7.1596 BFGS: 288 21:55:44 -743.012690 7.2765 BFGS: 289 21:55:44 -743.482509 7.3861 BFGS: 290 21:55:45 -743.952254 7.4975 BFGS: 291 21:55:46 -744.421994 7.6024 BFGS: 292 21:55:47 -744.892188 7.7078 BFGS: 293 21:55:48 -745.363929 7.7963 BFGS: 294 21:55:49 -745.836262 7.9043 BFGS: 295 21:55:49 -746.309221 7.9897 BFGS: 296 21:55:50 -746.783121 8.0891 BFGS: 297 21:55:50 -747.258062 8.1696 BFGS: 298 21:55:51 -747.734352 8.2602 BFGS: 299 21:55:52 -748.212142 8.3348 BFGS: 300 21:55:53 -748.691858 8.4143 BFGS: 301 21:55:54 -749.173608 8.4850 BFGS: 302 21:55:55 -749.657843 8.5561 BFGS: 303 21:55:56 -750.145599 8.6156 BFGS: 304 21:55:57 -750.636291 8.6803 BFGS: 305 21:55:58 -751.130092 8.7359 BFGS: 306 21:55:59 -751.627342 8.7923 BFGS: 307 21:55:59 -752.128161 8.8350 BFGS: 308 21:56:00 -752.633067 8.8881 BFGS: 309 21:56:01 -753.141869 8.9250 BFGS: 310 21:56:03 -753.654792 8.9699 BFGS: 311 21:56:04 -754.171842 9.0007 BFGS: 312 21:56:04 -754.693067 9.0378 BFGS: 313 21:56:05 -755.218346 9.0627 BFGS: 314 21:56:06 -755.747543 9.0925 BFGS: 315 21:56:07 -756.280339 9.1119 BFGS: 316 21:56:08 -756.816464 9.1354 BFGS: 317 21:56:09 -757.355429 9.1502 BFGS: 318 21:56:10 -757.897196 9.1706 BFGS: 319 21:56:10 -758.440236 9.1799 BFGS: 320 21:56:11 -758.985569 9.1944 BFGS: 321 21:56:11 -759.529569 9.2019 BFGS: 322 21:56:12 -760.070867 9.2138 BFGS: 323 21:56:15 -760.607917 9.2191 BFGS: 324 21:56:15 -761.139477 9.2260 BFGS: 325 21:56:16 -761.662553 9.2301 BFGS: 326 21:56:17 -762.176633 9.2361 BFGS: 327 21:56:18 -762.682938 9.2373 BFGS: 328 21:56:20 -763.182836 9.2406 BFGS: 329 21:56:21 -763.677965 9.2414 BFGS: 330 21:56:22 -764.169792 9.2331 BFGS: 331 21:56:23 -764.659989 9.2317 BFGS: 332 21:56:26 -765.150010 9.2934 BFGS: 333 21:56:27 -765.641222 9.3713 BFGS: 334 21:56:28 -766.134947 9.4442 BFGS: 335 21:56:29 -766.632174 9.5116 BFGS: 336 21:56:30 -767.133893 9.5745 BFGS: 337 21:56:31 -767.640798 9.6324 BFGS: 338 21:56:33 -768.153519 9.6864 BFGS: 339 21:56:35 -768.672227 9.7367 BFGS: 340 21:56:35 -769.197086 9.7820 BFGS: 341 21:56:36 -769.728221 9.8254 BFGS: 342 21:56:37 -770.265620 9.8656 BFGS: 343 21:56:37 -770.809320 9.9031 BFGS: 344 21:56:38 -771.359253 9.9380 BFGS: 345 21:56:39 -771.915313 9.9705 BFGS: 346 21:56:39 -772.477331 10.0576 BFGS: 347 21:56:41 -773.045111 10.1535 BFGS: 348 21:56:41 -773.618416 10.2494 BFGS: 349 21:56:42 -774.196998 10.3475 BFGS: 350 21:56:43 -774.780584 10.4448 BFGS: 351 21:56:44 -775.368906 10.5432 BFGS: 352 21:56:45 -775.961687 10.6403 BFGS: 353 21:56:45 -776.558736 10.7379 BFGS: 354 21:56:46 -777.159761 10.8338 BFGS: 355 21:56:46 -777.764459 10.9300 BFGS: 356 21:56:47 -778.372774 11.0134 BFGS: 357 21:56:48 -778.984314 11.1224 BFGS: 358 21:56:49 -779.598736 11.2062 BFGS: 359 21:56:49 -780.215932 11.3079 BFGS: 360 21:56:50 -780.836046 11.3913 BFGS: 361 21:56:51 -781.458868 11.4928 BFGS: 362 21:56:52 -782.084316 11.5739 BFGS: 363 21:56:53 -782.712639 11.6760 BFGS: 364 21:56:54 -783.343785 11.7558 BFGS: 365 21:56:54 -783.978202 11.8588 BFGS: 366 21:56:55 -784.615566 11.9333 BFGS: 367 21:56:55 -785.256109 12.0394 BFGS: 368 21:56:56 -785.899609 12.1147 BFGS: 369 21:56:56 -786.546866 12.2255 BFGS: 370 21:56:57 -787.196635 12.3041 BFGS: 371 21:56:58 -787.850442 12.4225 BFGS: 372 21:56:58 -788.507723 12.4885 BFGS: 373 21:56:59 -789.169063 12.6173 BFGS: 374 21:57:00 -789.834567 12.6850 BFGS: 375 21:57:01 -790.504786 12.8197 BFGS: 376 21:57:01 -791.179809 12.8890 BFGS: 377 21:57:02 -791.860287 13.0294 BFGS: 378 21:57:02 -792.546434 13.1024 BFGS: 379 21:57:03 -793.238829 13.2473 BFGS: 380 21:57:03 -793.937652 13.3264 BFGS: 381 21:57:04 -794.643689 13.4769 BFGS: 382 21:57:05 -795.357192 13.5639 BFGS: 383 21:57:06 -796.079005 13.7205 BFGS: 384 21:57:07 -796.809491 13.8170 BFGS: 385 21:57:08 -797.549643 13.9807 BFGS: 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1433 22:14:58 -1727.908723 16.4991 BFGS: 1434 22:14:58 -1728.776019 16.7713 BFGS: 1435 22:14:59 -1729.776204 17.0951 BFGS: 1436 22:15:00 -1731.061497 17.3137 BFGS: 1437 22:15:01 -1732.976835 17.5988 BFGS: 1438 22:15:02 -1734.933686 17.7108 BFGS: 1439 22:15:04 -1737.312061 17.6176 BFGS: 1440 22:15:06 -1740.250441 17.2999 BFGS: 1441 22:15:09 -1743.817077 16.9285 BFGS: 1442 22:15:12 -1748.004712 16.5153 BFGS: 1443 22:15:13 -1752.785400 17.5843 BFGS: 1444 22:15:14 -1757.961532 18.4902 BFGS: 1445 22:15:14 -1763.110173 18.9004 BFGS: 1446 22:15:14 -1766.689247 18.6877 BFGS: 1447 22:15:15 -1769.183976 18.0474 BFGS: 1448 22:15:16 -1771.050618 17.2740 BFGS: 1449 22:15:16 -1772.554493 16.5298 BFGS: 1450 22:15:17 -1773.835649 15.8870 BFGS: 1451 22:15:17 -1774.969232 15.4543 BFGS: 1452 22:15:18 -1775.999896 15.5665 BFGS: 1453 22:15:19 -1776.956010 15.6788 BFGS: 1454 22:15:20 -1777.855353 15.8007 BFGS: 1455 22:15:22 -1778.707574 15.9275 BFGS: 1456 22:15:23 -1779.524150 16.0435 BFGS: 1457 22:15:24 -1780.307391 16.1567 BFGS: 1458 22:15:25 -1781.064609 16.2693 BFGS: 1459 22:15:25 -1781.796060 16.3761 BFGS: 1460 22:15:25 -1782.507756 16.4825 BFGS: 1461 22:15:26 -1783.196999 16.5900 BFGS: 1462 22:15:26 -1783.868513 16.6873 BFGS: 1463 22:15:27 -1784.519503 16.7876 BFGS: 1464 22:15:28 -1785.156726 16.8816 BFGS: 1465 22:15:29 -1785.776184 16.9787 BFGS: 1466 22:15:31 -1786.381484 17.0620 BFGS: 1467 22:15:33 -1786.970512 17.1501 BFGS: 1468 22:15:35 -1787.545612 17.2244 BFGS: 1469 22:15:35 -1788.105085 17.2966 BFGS: 1470 22:15:36 -1788.651101 17.3574 BFGS: 1471 22:15:36 -1789.180984 17.4282 BFGS: 1472 22:15:38 -1789.697559 17.4642 BFGS: 1473 22:15:40 -1790.196826 17.5038 BFGS: 1474 22:15:41 -1790.682444 17.5266 BFGS: 1475 22:15:43 -1791.148982 17.5630 BFGS: 1476 22:15:43 -1791.599097 17.9102 BFGS: 1477 22:15:44 -1792.028272 18.3565 BFGS: 1478 22:15:45 -1792.439397 18.7961 BFGS: 1479 22:15:47 -1792.827731 19.2118 BFGS: 1480 22:15:48 -1793.198241 19.6103 BFGS: 1481 22:15:49 -1793.551860 19.9613 BFGS: 1482 22:15:50 -1793.905030 20.2715 BFGS: 1483 22:15:51 -1794.312631 20.4573 BFGS: 1484 22:15:51 -1794.969070 20.3443 BFGS: 1485 22:15:52 -1795.934079 19.7909 BFGS: 1486 22:15:55 -1797.042541 19.0998 BFGS: 1487 22:15:56 -1798.439605 18.6124 BFGS: 1488 22:15:57 -1800.679061 17.7902 BFGS: 1489 22:15:57 -1802.371709 16.9281 BFGS: 1490 22:15:58 -1803.633576 16.4576 BFGS: 1491 22:15:58 -1805.035684 15.6590 BFGS: 1492 22:15:59 -1806.535678 14.9086 BFGS: 1493 22:16:00 -1808.075198 14.1580 BFGS: 1494 22:16:00 -1809.606911 13.4232 BFGS: 1495 22:16:01 -1811.085770 12.7080 BFGS: 1496 22:16:03 -1812.502376 12.0597 BFGS: 1497 22:16:04 -1813.848284 12.0905 BFGS: 1498 22:16:04 -1815.121540 12.1185 BFGS: 1499 22:16:04 -1816.329548 12.3781 BFGS: 1500 22:16:05 -1817.476782 12.9238 BFGS: 1501 22:16:07 -1818.567642 13.4334 BFGS: 1502 22:16:08 -1819.608462 13.9124 BFGS: 1503 22:16:09 -1820.608890 14.3645 BFGS: 1504 22:16:10 -1821.570750 14.7883 BFGS: 1505 22:16:11 -1822.495856 15.1978 BFGS: 1506 22:16:11 -1823.388506 15.5820 BFGS: 1507 22:16:13 -1824.254663 15.9485 BFGS: 1508 22:16:15 -1825.095188 16.2989 BFGS: 1509 22:16:15 -1825.914760 16.6333 BFGS: 1510 22:16:17 -1826.716014 16.9523 BFGS: 1511 22:16:18 -1827.502449 17.2578 BFGS: 1512 22:16:19 -1828.274351 17.5524 BFGS: 1513 22:16:21 -1829.035207 17.8361 BFGS: 1514 22:16:21 -1829.786850 18.1068 BFGS: 1515 22:16:22 -1830.533059 18.3673 BFGS: 1516 22:16:24 -1831.271550 18.6144 BFGS: 1517 22:16:24 -1832.004940 18.8516 BFGS: 1518 22:16:25 -1832.734447 19.0756 BFGS: 1519 22:16:25 -1833.461904 19.2880 BFGS: 1520 22:16:26 -1834.190007 19.4870 BFGS: 1521 22:16:27 -1834.916797 19.6726 BFGS: 1522 22:16:27 -1835.641206 19.8382 BFGS: 1523 22:16:28 -1836.369510 19.9989 BFGS: 1524 22:16:28 -1837.100282 20.1319 BFGS: 1525 22:16:29 -1837.835396 20.2598 BFGS: 1526 22:16:30 -1838.573352 20.3526 BFGS: 1527 22:16:31 -1839.317200 20.4350 BFGS: 1528 22:16:32 -1840.064496 20.4833 BFGS: 1529 22:16:33 -1840.819461 20.5155 BFGS: 1530 22:16:34 -1841.580739 20.5111 BFGS: 1531 22:16:36 -1842.348597 20.4828 BFGS: 1532 22:16:36 -1843.124957 20.4141 BFGS: 1533 22:16:37 -1843.910993 20.3146 BFGS: 1534 22:16:37 -1844.705236 20.1699 BFGS: 1535 22:16:38 -1845.511509 19.9956 BFGS: 1536 22:16:39 -1846.327745 19.7547 BFGS: 1537 22:16:40 -1847.156973 19.4827 BFGS: 1538 22:16:41 -1847.996925 19.1370 BFGS: 1539 22:16:42 -1848.852494 18.7516 BFGS: 1540 22:16:42 -1849.722035 18.2843 BFGS: 1541 22:16:43 -1850.608155 17.7655 BFGS: 1542 22:16:44 -1851.513439 17.1566 BFGS: 1543 22:16:45 -1852.444416 16.4723 BFGS: 1544 22:16:46 -1853.401973 15.6825 BFGS: 1545 22:16:47 -1854.401237 14.7975 BFGS: 1546 22:16:47 -1855.449138 13.7597 BFGS: 1547 22:16:48 -1856.568891 12.5779 BFGS: 1548 22:16:50 -1857.790396 11.1265 BFGS: 1549 22:16:52 -1859.182739 9.3391 BFGS: 1550 22:16:54 -1860.916461 6.9598 BFGS: 1551 22:16:54 -1862.463341 5.4328 BFGS: 1552 22:16:57 -1863.378364 4.8408 BFGS: 1553 22:16:58 -1863.988134 5.0068 BFGS: 1554 22:16:59 -1864.512684 5.3870 BFGS: 1555 22:17:00 -1864.987007 5.6434 BFGS: 1556 22:17:01 -1865.415665 6.1043 BFGS: 1557 22:17:02 -1865.801432 6.5064 BFGS: 1558 22:17:02 -1866.146522 6.9051 BFGS: 1559 22:17:03 -1866.453604 7.2938 BFGS: 1560 22:17:04 -1866.724818 7.6631 BFGS: 1561 22:17:05 -1866.963291 8.0264 BFGS: 1562 22:17:05 -1867.173974 8.3614 BFGS: 1563 22:17:06 -1867.360181 8.6798 BFGS: 1564 22:17:07 -1867.529058 8.9939 BFGS: 1565 22:17:08 -1867.684098 9.2981 BFGS: 1566 22:17:09 -1867.832336 9.6053 BFGS: 1567 22:17:10 -1867.978476 9.9173 BFGS: 1568 22:17:12 -1868.129420 10.2363 BFGS: 1569 22:17:14 -1868.289679 10.5666 BFGS: 1570 22:17:14 -1868.465298 10.8991 BFGS: 1571 22:17:15 -1868.658455 11.2332 BFGS: 1572 22:17:17 -1868.872614 11.5809 BFGS: 1573 22:17:17 -1869.108184 11.9232 BFGS: 1574 22:17:18 -1869.365727 12.2615 BFGS: 1575 22:17:20 -1869.643319 12.6163 BFGS: 1576 22:17:22 -1869.940031 12.9453 BFGS: 1577 22:17:23 -1870.253551 13.2597 BFGS: 1578 22:17:24 -1870.582895 13.5246 BFGS: 1579 22:17:24 -1870.927284 13.7090 BFGS: 1580 22:17:25 -1871.299015 13.6884 BFGS: 1581 22:17:27 -1871.723549 13.1431 BFGS: 1582 22:17:27 -1872.348471 11.6047 BFGS: 1583 22:17:28 -1872.802865 11.1884 BFGS: 1584 22:17:29 -1873.122527 10.8452 BFGS: 1585 22:17:30 -1873.375840 10.4087 BFGS: 1586 22:17:31 -1873.582349 9.9075 BFGS: 1587 22:17:31 -1873.749330 9.3834 BFGS: 1588 22:17:33 -1873.880850 8.8585 BFGS: 1589 22:17:35 -1873.980395 8.3310 BFGS: 1590 22:17:36 -1874.051021 7.8079 BFGS: 1591 22:17:36 -1874.096616 7.2916 BFGS: 1592 22:17:38 -1874.121807 6.8572 BFGS: 1593 22:17:38 -1874.135579 6.6629 BFGS: 1594 22:17:39 -1874.153736 6.5154 BFGS: 1595 22:17:41 -1874.164591 6.5766 BFGS: 1596 22:17:42 -1874.171312 6.7601 BFGS: 1597 22:17:43 -1874.174327 6.8943 BFGS: 1598 22:17:43 -1874.175924 7.0352 BFGS: 1599 22:17:44 -1874.176561 7.0732 BFGS: 1600 22:17:45 -1874.177062 7.1329 BFGS: 1601 22:17:47 -1874.177140 7.1136 BFGS: 1602 22:17:48 -1874.177167 7.1011 BFGS: 1603 22:17:49 -1874.177173 7.0963 BFGS: 1604 22:17:50 -1874.177181 7.0874 BFGS: 1605 22:17:52 -1874.177186 7.0841 BFGS: 1606 22:17:52 -1874.177200 7.0779 BFGS: 1607 22:17:53 -1874.177216 7.0749 BFGS: 1608 22:17:54 -1874.177250 7.0743 BFGS: 1609 22:17:56 -1874.177316 7.0766 BFGS: 1610 22:17:57 -1874.177471 7.0836 BFGS: 1611 22:17:58 -1874.177847 7.0969 BFGS: 1612 22:17:59 -1874.178801 7.1201 BFGS: 1613 22:18:00 -1874.181246 7.1572 BFGS: 1614 22:18:02 -1874.187572 7.2137 BFGS: 1615 22:18:03 -1874.203963 7.2913 BFGS: 1616 22:18:04 -1874.246302 7.3779 BFGS: 1617 22:18:05 -1874.354165 7.4087 BFGS: 1618 22:18:06 -1874.618444 7.1651 BFGS: 1619 22:18:08 -1874.992234 7.7005 BFGS: 1620 22:18:08 -1875.387149 8.1651 BFGS: 1621 22:18:09 -1875.798051 8.3110 BFGS: 1622 22:18:09 -1876.211589 8.2261 BFGS: 1623 22:18:10 -1876.616040 7.9562 BFGS: 1624 22:18:12 -1876.994511 7.5329 BFGS: 1625 22:18:14 -1877.332903 6.9746 BFGS: 1626 22:18:15 -1877.615734 6.3087 BFGS: 1627 22:18:17 -1877.832169 6.1079 BFGS: 1628 22:18:18 -1877.955558 6.1092 BFGS: 1629 22:18:19 -1877.978192 6.0575 BFGS: 1630 22:18:20 -1877.986746 6.0012 BFGS: 1631 22:18:20 -1877.995762 5.8662 BFGS: 1632 22:18:21 -1877.999137 5.8197 BFGS: 1633 22:18:22 -1878.013535 5.6734 BFGS: 1634 22:18:22 -1878.036422 5.5360 BFGS: 1635 22:18:23 -1878.102588 5.2969 BFGS: 1636 22:18:24 -1878.249478 5.5260 BFGS: 1637 22:18:25 -1878.447419 5.7945 BFGS: 1638 22:18:25 -1878.690704 5.9822 BFGS: 1639 22:18:26 -1878.967841 6.1158 BFGS: 1640 22:18:27 -1879.269843 6.2126 BFGS: 1641 22:18:28 -1879.590471 6.2828 BFGS: 1642 22:18:30 -1879.925612 6.3343 BFGS: 1643 22:18:31 -1880.269291 6.3700 BFGS: 1644 22:18:33 -1880.623576 6.3935 BFGS: 1645 22:18:34 -1880.983994 6.4074 BFGS: 1646 22:18:35 -1881.350967 6.4124 BFGS: 1647 22:18:36 -1881.722786 6.4103 BFGS: 1648 22:18:37 -1882.098272 6.4021 BFGS: 1649 22:18:38 -1882.476531 6.3888 BFGS: 1650 22:18:40 -1882.856830 6.3710 BFGS: 1651 22:18:42 -1883.238549 6.3495 BFGS: 1652 22:18:43 -1883.621280 6.3243 BFGS: 1653 22:18:45 -1884.004665 6.3018 BFGS: 1654 22:18:46 -1884.388105 6.2724 BFGS: 1655 22:18:48 -1884.769346 6.2382 BFGS: 1656 22:18:49 -1885.150969 6.2118 BFGS: 1657 22:18:51 -1885.529288 6.1777 BFGS: 1658 22:18:53 -1885.909642 6.1445 BFGS: 1659 22:18:54 -1886.288817 6.1060 BFGS: 1660 22:18:56 -1886.667159 6.0595 BFGS: 1661 22:18:58 -1887.043946 6.0357 BFGS: 1662 22:18:59 -1887.419395 5.9962 BFGS: 1663 22:19:00 -1887.793247 5.9540 BFGS: 1664 22:19:02 -1888.162951 5.9110 BFGS: 1665 22:19:05 -1888.529341 5.8717 BFGS: 1666 22:19:06 -1888.895561 5.8291 BFGS: 1667 22:19:07 -1889.258680 5.7950 BFGS: 1668 22:19:08 -1889.621491 5.7680 BFGS: 1669 22:19:09 -1889.979577 5.7178 BFGS: 1670 22:19:10 -1890.337185 5.6759 BFGS: 1671 22:19:11 -1890.693634 5.6282 BFGS: 1672 22:19:12 -1891.047700 5.5803 BFGS: 1673 22:19:13 -1891.399576 5.5307 BFGS: 1674 22:19:15 -1891.748638 5.4808 BFGS: 1675 22:19:16 -1892.095243 5.4296 BFGS: 1676 22:19:17 -1892.438862 5.3781 BFGS: 1677 22:19:19 -1892.780270 5.3222 BFGS: 1678 22:19:21 -1893.118528 5.2805 BFGS: 1679 22:19:22 -1893.453366 5.2337 BFGS: 1680 22:19:23 -1893.787335 5.1755 BFGS: 1681 22:19:24 -1894.115311 5.1231 BFGS: 1682 22:19:25 -1894.443004 5.0646 BFGS: 1683 22:19:27 -1894.765865 5.0123 BFGS: 1684 22:19:27 -1895.087315 4.9567 BFGS: 1685 22:19:28 -1895.402161 4.9117 BFGS: 1686 22:19:29 -1895.718511 4.8444 BFGS: 1687 22:19:29 -1896.029368 4.7884 BFGS: 1688 22:19:30 -1896.336277 4.7226 BFGS: 1689 22:19:31 -1896.639655 4.6629 BFGS: 1690 22:19:32 -1896.941790 4.5968 BFGS: 1691 22:19:33 -1897.239191 4.5350 BFGS: 1692 22:19:33 -1897.534536 4.4668 BFGS: 1693 22:19:34 -1897.825219 4.4041 BFGS: 1694 22:19:35 -1898.109251 4.3346 BFGS: 1695 22:19:36 -1898.388956 4.2760 BFGS: 1696 22:19:37 -1898.668295 4.2063 BFGS: 1697 22:19:39 -1898.943882 4.1400 BFGS: 1698 22:19:40 -1899.216676 4.0659 BFGS: 1699 22:19:42 -1899.484911 3.9935 BFGS: 1700 22:19:43 -1899.749699 3.9163 BFGS: 1701 22:19:44 -1900.009663 3.8493 BFGS: 1702 22:19:46 -1900.267214 3.7606 BFGS: 1703 22:19:46 -1900.519783 3.6955 BFGS: 1704 22:19:48 -1900.768523 3.6098 BFGS: 1705 22:19:48 -1901.011687 3.5315 BFGS: 1706 22:19:49 -1901.250670 3.4394 BFGS: 1707 22:19:49 -1901.483610 3.3591 BFGS: 1708 22:19:50 -1901.712331 3.2667 BFGS: 1709 22:19:51 -1901.935054 3.1773 BFGS: 1710 22:19:52 -1902.153045 3.0803 BFGS: 1711 22:19:54 -1902.364443 2.9908 BFGS: 1712 22:19:55 -1902.569798 2.8867 BFGS: 1713 22:19:56 -1902.768633 2.7891 BFGS: 1714 22:19:57 -1902.963014 2.6800 BFGS: 1715 22:19:59 -1903.149089 2.5802 BFGS: 1716 22:20:00 -1903.330937 2.4630 BFGS: 1717 22:20:02 -1903.503357 2.3635 BFGS: 1718 22:20:03 -1903.671224 2.2400 BFGS: 1719 22:20:04 -1903.830094 2.1353 BFGS: 1720 22:20:05 -1903.982571 2.0117 BFGS: 1721 22:20:06 -1904.125783 1.8918 BFGS: 1722 22:20:07 -1904.261795 1.7583 BFGS: 1723 22:20:08 -1904.388009 1.6339 BFGS: 1724 22:20:08 -1904.505877 1.4923 BFGS: 1725 22:20:09 -1904.613919 1.3589 BFGS: 1726 22:20:10 -1904.712478 1.2106 BFGS: 1727 22:20:12 -1904.800413 1.0677 BFGS: 1728 22:20:13 -1904.877975 0.9169 BFGS: 1729 22:20:14 -1904.944095 0.7582 BFGS: 1730 22:20:15 -1904.998396 0.5938 BFGS: 1731 22:20:17 -1905.040142 0.4338 BFGS: 1732 22:20:19 -1905.068986 0.2485 BFGS: 1733 22:20:20 -1905.083637 0.1114 BFGS: 1734 22:20:21 -1905.085615 0.0607 BFGS: 1735 22:20:22 -1905.085818 0.0711 BFGS: 1736 22:20:23 -1905.085996 0.0468 BFGS: 1737 22:20:25 -1905.086087 0.0248 BFGS: 1738 22:20:27 -1905.086095 0.0180 BFGS: 1739 22:20:28 -1905.086110 0.0066 BFGS: 1740 22:20:29 -1905.086116 0.0083 BFGS: 1741 22:20:31 -1905.086118 0.0071 BFGS: 1742 22:20:31 -1905.086120 0.0055 BFGS: 1743 22:20:32 -1905.086120 0.0029 BFGS: 1744 22:20:33 -1905.086121 0.0017 BFGS: 1745 22:20:34 -1905.086121 0.0010 BFGS: 1746 22:20:35 -1905.086121 0.0003 BFGS: 1747 22:20:36 -1905.086121 0.0001 BFGS: 1748 22:20:37 -1905.086121 0.0000 BFGS: 1749 22:20:38 -1905.086121 0.0000 BFGS: 1750 22:20:39 -1905.086121 0.0000 BFGS: 1751 22:20:40 -1905.086121 0.0000 BFGS: 1752 22:20:41 -1905.086121 0.0000 BFGS: 1753 22:20:42 -1905.086121 0.0000 BFGS: 1754 22:20:43 -1905.086121 0.0000 BFGS: 1755 22:20:44 -1905.086121 0.0000 BFGS: 1756 22:20:46 -1905.086121 0.0000 BFGS: 1757 22:20:47 -1905.086121 0.0000 Minimization converged after 1757 steps. Maximum force component: 6.010146995636182e-09 eV/Angstrom Maximum stress component: 2.836927906638714e-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 = [[2.50000000e-01 2.50000000e-01 6.37613519e-32] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.00636793e-31] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.55172395e-01 1.00000000e+00 5.34780282e-33] [1.44827605e-01 1.00000000e+00 5.00000000e-01] [3.55172395e-01 5.00000000e-01 5.30000985e-33] [6.44827605e-01 5.00000000e-01 5.00000000e-01] [1.44827605e-01 1.00000000e+00 1.38567217e-32] [8.55172395e-01 1.00000000e+00 5.00000000e-01] [6.44827605e-01 5.00000000e-01 1.38398073e-32] [3.55172395e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.66101837e-01 9.98046131e-01] [1.97721635e-35 5.33898163e-01 4.98046131e-01] [0.00000000e+00 4.66101837e-01 5.01953869e-01] [0.00000000e+00 5.33898163e-01 1.95386892e-03] [5.00000000e-01 9.66101837e-01 9.98046131e-01] [5.00000000e-01 3.38981628e-02 4.98046131e-01] [5.00000000e-01 9.66101837e-01 5.01953869e-01] [5.00000000e-01 3.38981628e-02 1.95386892e-03] [3.31159698e-01 9.87245873e-01 2.50000000e-01] [6.68840302e-01 1.27541265e-02 7.50000000e-01] [6.68840302e-01 9.87245873e-01 2.50000000e-01] [3.31159698e-01 1.27541265e-02 7.50000000e-01] [8.31159698e-01 4.87245873e-01 2.50000000e-01] [1.68840302e-01 5.12754127e-01 7.50000000e-01] [1.68840302e-01 4.87245873e-01 2.50000000e-01] [8.31159698e-01 5.12754127e-01 7.50000000e-01] [6.01742255e-01 4.40398441e-01 2.50000000e-01] [3.98257745e-01 5.59601559e-01 7.50000000e-01] [3.98257745e-01 4.40398441e-01 2.50000000e-01] [6.01742255e-01 5.59601559e-01 7.50000000e-01] [1.01742255e-01 9.40398441e-01 2.50000000e-01] [8.98257745e-01 5.96015593e-02 7.50000000e-01] [8.98257745e-01 9.40398441e-01 2.50000000e-01] [1.01742255e-01 5.96015593e-02 7.50000000e-01] [3.85378747e-01 7.93346229e-01 2.50000000e-01] [6.14621253e-01 2.06653771e-01 7.50000000e-01] [6.14621253e-01 7.93346229e-01 2.50000000e-01] [3.85378747e-01 2.06653771e-01 7.50000000e-01] [8.85378747e-01 2.93346229e-01 2.50000000e-01] [1.14621253e-01 7.06653771e-01 7.50000000e-01] [1.14621253e-01 2.93346229e-01 2.50000000e-01] [8.85378747e-01 7.06653771e-01 7.50000000e-01] [2.02761440e-35 3.77367464e-01 2.50000000e-01] [0.00000000e+00 6.22632536e-01 7.50000000e-01] [5.00000000e-01 8.77367464e-01 2.50000000e-01] [5.00000000e-01 1.22632536e-01 7.50000000e-01] [1.04761080e-35 7.49100020e-01 2.50000000e-01] [0.00000000e+00 2.50899980e-01 7.50000000e-01] [5.00000000e-01 2.49100020e-01 2.50000000e-01] [5.00000000e-01 7.50899980e-01 7.50000000e-01] [2.75166839e-01 7.49849132e-02 2.50000000e-01] [7.24833161e-01 9.25015087e-01 7.50000000e-01] [7.24833161e-01 7.49849132e-02 2.50000000e-01] [2.75166839e-01 9.25015087e-01 7.50000000e-01] [7.75166839e-01 5.74984913e-01 2.50000000e-01] [2.24833161e-01 4.25015087e-01 7.50000000e-01] [2.24833161e-01 5.74984913e-01 2.50000000e-01] [7.75166839e-01 4.25015087e-01 7.50000000e-01] [6.65886878e-01 3.44194298e-01 2.50000000e-01] [3.34113122e-01 6.55805702e-01 7.50000000e-01] [3.34113122e-01 3.44194298e-01 2.50000000e-01] [6.65886878e-01 6.55805702e-01 7.50000000e-01] [1.65886878e-01 8.44194298e-01 2.50000000e-01] [8.34113122e-01 1.55805702e-01 7.50000000e-01] [8.34113122e-01 8.44194298e-01 2.50000000e-01] [1.65886878e-01 1.55805702e-01 7.50000000e-01]] cellpar = Cell([[6.256773166471503, 2.9907627177038077e-35, 0.0], [8.925727069930887e-35, 18.499448448960734, 0.0], [0.0, 0.0, 2.5375308948151827]]) forces = [[ 2.81646285e-64 5.83739666e-29 1.28112571e-28] [ 8.44938856e-64 1.75121900e-28 1.60140713e-28] [ 7.89715799e-29 1.45934916e-28 0.00000000e+00] [-1.57943160e-28 -7.54974651e-64 -1.60140713e-28] [-3.94857900e-29 -2.91869833e-28 -1.28112571e-28] [ 8.44938856e-64 1.75121900e-28 -1.28112571e-28] [-1.57943160e-28 5.25365699e-28 -4.80422140e-29] [ 2.76400530e-28 5.25365699e-28 -9.60844281e-29] [ 1.18421050e-09 2.91869833e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 5.83739666e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 2.91869833e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 5.83739666e-29 0.00000000e+00] [-9.44001560e-45 -1.95653621e-09 1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 -1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 -1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 -1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 -1.27124729e-09] [-1.09128901e-09 9.47964149e-10 0.00000000e+00] [ 1.09128901e-09 -9.47964149e-10 4.80422140e-29] [ 1.09128901e-09 9.47964149e-10 3.20281427e-29] [-1.09128901e-09 -9.47964149e-10 1.60140713e-29] [-1.09128901e-09 9.47964149e-10 0.00000000e+00] [ 1.09128901e-09 -9.47964149e-10 6.40562854e-29] [ 1.09128901e-09 9.47964149e-10 6.40562854e-29] [-1.09128901e-09 -9.47964149e-10 1.60140713e-29] [ 6.84061071e-10 8.74920446e-10 0.00000000e+00] [-6.84061071e-10 -8.74920446e-10 0.00000000e+00] [-6.84061071e-10 8.74920446e-10 -1.60140713e-29] [ 6.84061071e-10 -8.74920446e-10 1.60140713e-29] [ 6.84061071e-10 8.74920446e-10 -1.60140713e-29] [-6.84061071e-10 -8.74920446e-10 -1.60140713e-29] [-6.84061071e-10 8.74920446e-10 -1.60140713e-29] [ 6.84061071e-10 -8.74920446e-10 2.40211070e-29] [-1.10008780e-09 -1.04113012e-09 -1.60140713e-29] [ 1.10008780e-09 1.04113012e-09 1.60140713e-29] [ 1.10008780e-09 -1.04113012e-09 -1.60140713e-29] [-1.10008780e-09 1.04113012e-09 1.60140713e-29] [-1.10008780e-09 -1.04113012e-09 4.80422140e-29] [ 1.10008780e-09 1.04113012e-09 -4.80422140e-29] [ 1.10008780e-09 -1.04113012e-09 -3.20281427e-29] [-1.10008780e-09 1.04113012e-09 3.20281427e-29] [ 2.89981249e-44 6.01014700e-09 -8.00703567e-30] [-2.89981249e-44 -6.01014700e-09 8.00703567e-30] [ 2.89981249e-44 6.01014700e-09 0.00000000e+00] [-2.89981249e-44 -6.01014700e-09 0.00000000e+00] [ 3.36756047e-45 6.97960074e-10 3.20281427e-29] [ 6.16965468e-29 -6.97960074e-10 -3.20281427e-29] [ 3.36756047e-45 6.97960074e-10 0.00000000e+00] [ 3.94857900e-29 -6.97960074e-10 0.00000000e+00] [ 2.89099655e-09 2.22372938e-09 3.20281427e-29] [-2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [-2.89099655e-09 2.22372938e-09 -3.20281427e-29] [ 2.89099655e-09 -2.22372938e-09 3.20281427e-29] [ 2.89099655e-09 2.22372938e-09 3.20281427e-29] [-2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [-2.89099655e-09 2.22372938e-09 3.20281427e-29] [ 2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [ 5.06152560e-09 8.48539958e-10 8.00703567e-30] [-5.06152560e-09 -8.48539958e-10 -8.00703567e-30] [-5.06152560e-09 8.48539958e-10 8.00703567e-30] [ 5.06152560e-09 -8.48539958e-10 -8.00703567e-30] [ 5.06152560e-09 8.48539958e-10 4.00351784e-30] [-5.06152560e-09 -8.48539958e-10 -4.00351784e-30] [-5.06152560e-09 8.48539958e-10 8.00703567e-30] [ 5.06152560e-09 -8.48539958e-10 -8.00703567e-30]] stress = [-8.41775138e-11 3.81755948e-11 2.83692791e-10 0.00000000e+00 0.00000000e+00 2.01637282e-45] energy per atom = -26.45952945327207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0