element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 11:28:56 -385.906852 23.4346 BFGS: 1 11:28:56 -431.735803 17.9064 BFGS: 2 11:28:56 -448.167985 21.8006 BFGS: 3 11:28:56 -465.442684 15.8179 BFGS: 4 11:28:56 -476.408145 9.0528 BFGS: 5 11:28:56 -484.585465 5.8654 BFGS: 6 11:28:56 -489.496670 6.4984 BFGS: 7 11:28:56 -492.976508 4.7754 BFGS: 8 11:28:56 -495.958120 3.7655 BFGS: 9 11:28:56 -498.729719 4.1505 BFGS: 10 11:28:56 -501.384117 4.4246 BFGS: 11 11:28:56 -503.815742 4.7798 BFGS: 12 11:28:56 -505.994196 5.1236 BFGS: 13 11:28:56 -508.024525 5.2267 BFGS: 14 11:28:56 -510.108058 5.1595 BFGS: 15 11:28:56 -512.173443 5.0316 BFGS: 16 11:28:56 -514.127820 4.8286 BFGS: 17 11:28:56 -515.910831 4.7919 BFGS: 18 11:28:56 -517.623208 3.9482 BFGS: 19 11:28:56 -519.237697 3.7088 BFGS: 20 11:28:56 -520.881537 3.4803 BFGS: 21 11:28:56 -522.563706 3.6487 BFGS: 22 11:28:56 -524.152028 3.8964 BFGS: 23 11:28:56 -527.008546 4.6179 BFGS: 24 11:28:57 -529.888099 5.4864 BFGS: 25 11:28:57 -532.721284 6.4726 BFGS: 26 11:28:57 -535.427619 7.5086 BFGS: 27 11:28:57 -537.979325 8.5887 BFGS: 28 11:28:57 -540.467877 9.7550 BFGS: 29 11:28:57 -542.973048 11.0365 BFGS: 30 11:28:57 -545.935618 12.4452 BFGS: 31 11:28:57 -549.524403 13.8395 BFGS: 32 11:28:57 -553.670281 14.9339 BFGS: 33 11:28:57 -557.958273 13.6785 BFGS: 34 11:28:57 -558.053266 13.6972 BFGS: 35 11:28:57 -560.422424 13.6479 BFGS: 36 11:28:57 -561.726451 14.8900 BFGS: 37 11:28:57 -563.589878 15.5549 BFGS: 38 11:28:57 -565.093406 15.8158 BFGS: 39 11:28:57 -566.412052 15.9198 BFGS: 40 11:28:57 -567.536512 15.9080 BFGS: 41 11:28:57 -568.567002 15.8706 BFGS: 42 11:28:57 -569.509687 15.8186 BFGS: 43 11:28:57 -570.411868 15.7659 BFGS: 44 11:28:58 -571.281369 15.7138 BFGS: 45 11:28:58 -572.135209 15.6641 BFGS: 46 11:28:58 -572.977429 15.6164 BFGS: 47 11:28:58 -573.813779 15.5704 BFGS: 48 11:28:58 -574.645537 15.5257 BFGS: 49 11:28:58 -575.475182 15.4819 BFGS: 50 11:28:58 -576.303143 15.4384 BFGS: 51 11:28:58 -577.130502 15.3949 BFGS: 52 11:28:58 -577.957484 15.3510 BFGS: 53 11:28:58 -578.784720 15.3064 BFGS: 54 11:28:58 -579.612362 15.2609 BFGS: 55 11:28:58 -580.440782 15.2141 BFGS: 56 11:28:58 -581.269834 15.1651 BFGS: 57 11:28:58 -582.103976 15.1163 BFGS: 58 11:28:58 -582.947314 15.0688 BFGS: 59 11:28:58 -583.814194 15.0199 BFGS: 60 11:28:58 -584.709930 14.9715 BFGS: 61 11:28:58 -585.663081 14.9190 BFGS: 62 11:28:58 -586.690441 14.8651 BFGS: 63 11:28:58 -587.853688 14.7991 BFGS: 64 11:28:58 -589.187336 14.7180 BFGS: 65 11:28:58 -590.758438 14.5974 BFGS: 66 11:28:58 -592.542037 14.4449 BFGS: 67 11:28:58 -594.626970 14.2368 BFGS: 68 11:28:59 -596.978890 13.9899 BFGS: 69 11:28:59 -599.744097 13.6845 BFGS: 70 11:28:59 -602.846900 13.3366 BFGS: 71 11:28:59 -606.500692 12.9215 BFGS: 72 11:28:59 -610.266054 12.4797 BFGS: 73 11:28:59 -614.753507 11.9908 BFGS: 74 11:28:59 -617.770756 11.5312 BFGS: 75 11:29:00 -620.494973 11.1264 BFGS: 76 11:29:00 -625.487534 10.8623 BFGS: 77 11:29:00 -632.785925 10.5527 BFGS: 78 11:29:00 -640.875062 12.0809 BFGS: 79 11:29:00 -649.873198 13.2547 BFGS: 80 11:29:00 -658.556954 10.5071 BFGS: 81 11:29:00 -663.513606 8.8130 BFGS: 82 11:29:00 -665.077799 7.9946 BFGS: 83 11:29:01 -666.315792 7.3953 BFGS: 84 11:29:01 -667.450982 6.8741 BFGS: 85 11:29:01 -668.520464 6.4207 BFGS: 86 11:29:01 -669.548170 6.0163 BFGS: 87 11:29:01 -670.539787 5.6579 BFGS: 88 11:29:01 -671.504246 5.3289 BFGS: 89 11:29:01 -672.443370 5.0289 BFGS: 90 11:29:01 -673.361648 4.7481 BFGS: 91 11:29:01 -674.259992 4.7078 BFGS: 92 11:29:01 -675.141105 4.6841 BFGS: 93 11:29:01 -676.005774 4.6613 BFGS: 94 11:29:01 -676.855544 4.6384 BFGS: 95 11:29:01 -677.691307 4.6155 BFGS: 96 11:29:01 -678.514408 4.5948 BFGS: 97 11:29:01 -679.325729 4.5724 BFGS: 98 11:29:01 -680.126099 4.5514 BFGS: 99 11:29:02 -680.916071 4.5305 BFGS: 100 11:29:02 -681.696618 4.5104 BFGS: 101 11:29:02 -682.468279 4.4905 BFGS: 102 11:29:02 -683.231891 4.4713 BFGS: 103 11:29:02 -683.988006 4.4524 BFGS: 104 11:29:02 -684.737369 4.4353 BFGS: 105 11:29:02 -685.480489 4.4173 BFGS: 106 11:29:02 -686.218087 4.4000 BFGS: 107 11:29:02 -686.950727 4.3830 BFGS: 108 11:29:02 -687.678989 4.3665 BFGS: 109 11:29:02 -688.403394 4.3505 BFGS: 110 11:29:02 -689.124496 4.3349 BFGS: 111 11:29:02 -689.842782 4.3197 BFGS: 112 11:29:02 -690.558751 4.3049 BFGS: 113 11:29:02 -691.272849 4.2906 BFGS: 114 11:29:02 -691.985511 4.2766 BFGS: 115 11:29:02 -692.697122 4.2630 BFGS: 116 11:29:02 -693.408041 4.2498 BFGS: 117 11:29:02 -694.118574 4.2368 BFGS: 118 11:29:03 -694.828985 4.2241 BFGS: 119 11:29:03 -695.539478 4.2117 BFGS: 120 11:29:03 -696.250203 4.1995 BFGS: 121 11:29:03 -696.961245 4.1875 BFGS: 122 11:29:03 -697.672628 4.1757 BFGS: 123 11:29:03 -698.384315 4.1640 BFGS: 124 11:29:03 -699.096229 4.1524 BFGS: 125 11:29:03 -699.808276 4.1409 BFGS: 126 11:29:03 -700.520355 4.1294 BFGS: 127 11:29:03 -701.232367 4.1179 BFGS: 128 11:29:03 -701.944205 4.1061 BFGS: 129 11:29:03 -702.655759 4.0942 BFGS: 130 11:29:03 -703.366913 4.0819 BFGS: 131 11:29:03 -704.077548 4.0693 BFGS: 132 11:29:03 -704.787539 4.0563 BFGS: 133 11:29:03 -705.496760 4.0429 BFGS: 134 11:29:03 -706.205082 4.0289 BFGS: 135 11:29:03 -706.912373 4.0145 BFGS: 136 11:29:03 -707.618500 3.9995 BFGS: 137 11:29:03 -708.323328 3.9838 BFGS: 138 11:29:03 -709.026723 3.9675 BFGS: 139 11:29:03 -709.728552 3.9505 BFGS: 140 11:29:03 -710.428685 3.9327 BFGS: 141 11:29:03 -711.126992 3.9141 BFGS: 142 11:29:03 -711.823350 3.8946 BFGS: 143 11:29:03 -712.517641 3.8743 BFGS: 144 11:29:04 -713.209847 3.8546 BFGS: 145 11:29:04 -713.899483 3.8324 BFGS: 146 11:29:04 -714.586944 3.8305 BFGS: 147 11:29:04 -715.271981 3.9795 BFGS: 148 11:29:04 -715.954740 4.1295 BFGS: 149 11:29:04 -716.635156 4.2795 BFGS: 150 11:29:04 -717.313096 4.4321 BFGS: 151 11:29:04 -717.988192 4.5867 BFGS: 152 11:29:04 -718.660762 4.7428 BFGS: 153 11:29:04 -719.330587 4.9012 BFGS: 154 11:29:04 -719.997897 5.0611 BFGS: 155 11:29:04 -720.662593 5.2233 BFGS: 156 11:29:04 -721.324874 5.3873 BFGS: 157 11:29:04 -721.984734 5.5538 BFGS: 158 11:29:04 -722.642376 5.7222 BFGS: 159 11:29:04 -723.297869 5.8933 BFGS: 160 11:29:04 -723.951439 6.0667 BFGS: 161 11:29:04 -724.603216 6.2428 BFGS: 162 11:29:04 -725.253667 6.4215 BFGS: 163 11:29:04 -725.902452 6.6074 BFGS: 164 11:29:04 -726.551348 6.7886 BFGS: 165 11:29:04 -727.199129 6.9800 BFGS: 166 11:29:04 -727.847199 7.1672 BFGS: 167 11:29:04 -728.494259 7.3657 BFGS: 168 11:29:04 -729.142249 7.5591 BFGS: 169 11:29:04 -729.790007 7.7641 BFGS: 170 11:29:04 -730.439410 7.9644 BFGS: 171 11:29:04 -731.089411 8.1763 BFGS: 172 11:29:04 -731.741850 8.3839 BFGS: 173 11:29:04 -732.395745 8.6029 BFGS: 174 11:29:04 -733.052969 8.8180 BFGS: 175 11:29:04 -733.712360 9.0453 BFGS: 176 11:29:04 -734.375877 9.2672 BFGS: 177 11:29:05 -735.042253 9.5013 BFGS: 178 11:29:05 -735.713192 9.7310 BFGS: 179 11:29:05 -736.387315 9.9714 BFGS: 180 11:29:05 -737.065617 10.2088 BFGS: 181 11:29:05 -737.746101 10.4530 BFGS: 182 11:29:05 -738.462903 10.6482 BFGS: 183 11:29:05 -739.197200 10.9872 BFGS: 184 11:29:05 -740.183416 10.0737 BFGS: 185 11:29:05 -741.015099 10.1960 BFGS: 186 11:29:05 -741.928568 10.5459 BFGS: 187 11:29:05 -742.961224 10.8849 BFGS: 188 11:29:05 -744.148886 11.2845 BFGS: 189 11:29:05 -745.554166 11.7304 BFGS: 190 11:29:05 -747.240976 12.2431 BFGS: 191 11:29:05 -749.305026 12.8272 BFGS: 192 11:29:05 -751.857446 13.4844 BFGS: 193 11:29:05 -755.047773 14.2226 BFGS: 194 11:29:05 -759.066452 15.0399 BFGS: 195 11:29:05 -763.785818 15.8793 BFGS: 196 11:29:05 -769.157623 16.7254 BFGS: 197 11:29:05 -775.151022 17.5627 BFGS: 198 11:29:05 -781.591656 18.4129 BFGS: 199 11:29:05 -788.124106 19.2474 BFGS: 200 11:29:05 -794.368423 20.2080 BFGS: 201 11:29:05 -800.276439 21.3546 BFGS: 202 11:29:05 -805.270289 22.2914 BFGS: 203 11:29:05 -809.958714 23.0865 BFGS: 204 11:29:05 -814.572092 23.7505 BFGS: 205 11:29:05 -818.914805 24.2946 BFGS: 206 11:29:06 -822.607893 24.5200 BFGS: 207 11:29:06 -825.405032 24.4796 BFGS: 208 11:29:06 -827.598475 24.0592 BFGS: 209 11:29:06 -829.417199 23.6840 BFGS: 210 11:29:06 -831.106162 22.9795 BFGS: 211 11:29:06 -832.615584 22.6972 BFGS: 212 11:29:06 -834.131239 21.9274 BFGS: 213 11:29:06 -835.532466 21.5384 BFGS: 214 11:29:06 -836.926274 20.9805 BFGS: 215 11:29:06 -838.279460 20.5107 BFGS: 216 11:29:06 -839.616316 20.0338 BFGS: 217 11:29:06 -840.932759 19.5711 BFGS: 218 11:29:06 -842.234167 19.1196 BFGS: 219 11:29:06 -843.520240 18.6669 BFGS: 220 11:29:06 -844.791842 18.2171 BFGS: 221 11:29:06 -846.048378 17.7606 BFGS: 222 11:29:06 -847.289488 17.2986 BFGS: 223 11:29:06 -848.512710 16.8294 BFGS: 224 11:29:06 -849.717453 16.3560 BFGS: 225 11:29:06 -850.902555 15.8668 BFGS: 226 11:29:06 -852.069125 15.3713 BFGS: 227 11:29:06 -853.215729 14.8669 BFGS: 228 11:29:06 -854.343170 14.3573 BFGS: 229 11:29:06 -855.450776 13.8447 BFGS: 230 11:29:06 -856.541808 13.3289 BFGS: 231 11:29:07 -857.618200 12.8147 BFGS: 232 11:29:07 -858.681532 12.2980 BFGS: 233 11:29:07 -859.734565 11.7853 BFGS: 234 11:29:07 -860.781121 11.2697 BFGS: 235 11:29:07 -861.825141 10.7584 BFGS: 236 11:29:07 -862.869381 11.0019 BFGS: 237 11:29:07 -863.917149 11.2467 BFGS: 238 11:29:07 -864.971123 11.4890 BFGS: 239 11:29:07 -866.034001 11.7257 BFGS: 240 11:29:07 -867.108108 11.9531 BFGS: 241 11:29:07 -868.195686 12.1679 BFGS: 242 11:29:07 -869.298802 12.3664 BFGS: 243 11:29:07 -870.419528 12.5451 BFGS: 244 11:29:07 -871.559976 12.7007 BFGS: 245 11:29:07 -872.722777 12.8300 BFGS: 246 11:29:07 -873.911703 12.9303 BFGS: 247 11:29:07 -875.104143 13.0008 BFGS: 248 11:29:07 -876.283544 13.0373 BFGS: 249 11:29:07 -877.453726 13.0434 BFGS: 250 11:29:07 -878.618695 13.0244 BFGS: 251 11:29:07 -879.782951 12.9883 BFGS: 252 11:29:07 -880.951436 12.9443 BFGS: 253 11:29:07 -882.129603 12.9034 BFGS: 254 11:29:07 -883.325053 12.8767 BFGS: 255 11:29:07 -884.541710 12.8830 BFGS: 256 11:29:08 -885.786168 12.9218 BFGS: 257 11:29:08 -887.064080 13.0049 BFGS: 258 11:29:08 -888.373112 13.1324 BFGS: 259 11:29:08 -889.796297 13.3182 BFGS: 260 11:29:08 -891.455218 13.5456 BFGS: 261 11:29:08 -893.540991 13.8375 BFGS: 262 11:29:08 -896.139732 14.1915 BFGS: 263 11:29:08 -899.184969 14.5657 BFGS: 264 11:29:08 -902.742167 14.9362 BFGS: 265 11:29:08 -906.826751 15.2294 BFGS: 266 11:29:08 -911.357137 15.4400 BFGS: 267 11:29:08 -916.089418 16.2507 BFGS: 268 11:29:08 -920.555954 17.0411 BFGS: 269 11:29:08 -924.239555 17.7724 BFGS: 270 11:29:08 -926.631377 18.4603 BFGS: 271 11:29:08 -928.440057 19.0844 BFGS: 272 11:29:08 -930.104459 19.3883 BFGS: 273 11:29:08 -931.752556 19.5870 BFGS: 274 11:29:08 -933.360763 19.7266 BFGS: 275 11:29:08 -934.934117 19.8274 BFGS: 276 11:29:08 -936.481961 19.8991 BFGS: 277 11:29:08 -938.011495 19.9466 BFGS: 278 11:29:08 -939.527785 19.9738 BFGS: 279 11:29:08 -941.031611 19.9808 BFGS: 280 11:29:08 -942.519160 19.9682 BFGS: 281 11:29:08 -943.986287 19.9359 BFGS: 282 11:29:08 -945.428788 19.8839 BFGS: 283 11:29:08 -946.843222 19.8121 BFGS: 284 11:29:09 -948.226507 19.7206 BFGS: 285 11:29:09 -949.576340 19.6094 BFGS: 286 11:29:09 -950.890952 19.4788 BFGS: 287 11:29:09 -952.169270 19.3291 BFGS: 288 11:29:09 -953.410684 19.1609 BFGS: 289 11:29:09 -954.615132 18.9749 BFGS: 290 11:29:09 -955.783482 18.7719 BFGS: 291 11:29:09 -956.915022 18.5536 BFGS: 292 11:29:09 -958.010366 18.3216 BFGS: 293 11:29:09 -959.069573 18.0780 BFGS: 294 11:29:09 -960.092770 17.8250 BFGS: 295 11:29:09 -961.080419 17.5655 BFGS: 296 11:29:09 -962.032536 17.3027 BFGS: 297 11:29:09 -962.950521 17.0398 BFGS: 298 11:29:09 -963.836026 16.7801 BFGS: 299 11:29:09 -964.691903 16.5268 BFGS: 300 11:29:09 -965.521221 16.2828 BFGS: 301 11:29:09 -966.329157 16.0500 BFGS: 302 11:29:09 -967.120505 15.8293 BFGS: 303 11:29:09 -967.900251 15.6215 BFGS: 304 11:29:09 -968.672960 15.4260 BFGS: 305 11:29:09 -969.442405 15.4113 BFGS: 306 11:29:09 -970.211501 15.5812 BFGS: 307 11:29:09 -970.982276 15.7337 BFGS: 308 11:29:09 -971.756046 15.8695 BFGS: 309 11:29:09 -972.533512 16.2613 BFGS: 310 11:29:09 -973.315036 16.7093 BFGS: 311 11:29:09 -974.100198 17.1483 BFGS: 312 11:29:09 -974.889162 17.5764 BFGS: 313 11:29:09 -975.681293 17.9970 BFGS: 314 11:29:09 -976.476025 18.4119 BFGS: 315 11:29:10 -977.272697 18.8217 BFGS: 316 11:29:10 -978.070600 19.2279 BFGS: 317 11:29:10 -978.869090 19.6304 BFGS: 318 11:29:10 -979.667699 20.0298 BFGS: 319 11:29:10 -980.466104 20.4260 BFGS: 320 11:29:10 -981.264013 20.8192 BFGS: 321 11:29:10 -982.061164 21.2089 BFGS: 322 11:29:10 -982.857318 21.5949 BFGS: 323 11:29:10 -983.652274 21.9767 BFGS: 324 11:29:10 -984.445865 22.3539 BFGS: 325 11:29:10 -985.237958 22.7259 BFGS: 326 11:29:10 -986.028453 23.0922 BFGS: 327 11:29:10 -986.817276 23.4523 BFGS: 328 11:29:10 -987.604374 23.8057 BFGS: 329 11:29:10 -988.389834 24.1516 BFGS: 330 11:29:10 -989.173105 24.4898 BFGS: 331 11:29:10 -989.954670 24.8188 BFGS: 332 11:29:10 -990.734456 25.1380 BFGS: 333 11:29:10 -991.512443 25.4461 BFGS: 334 11:29:10 -992.288605 25.7420 BFGS: 335 11:29:10 -993.062912 26.0245 BFGS: 336 11:29:10 -993.835339 26.2922 BFGS: 337 11:29:10 -994.605912 26.5412 BFGS: 338 11:29:10 -995.374326 26.7763 BFGS: 339 11:29:10 -996.140838 26.9909 BFGS: 340 11:29:10 -996.905395 27.1847 BFGS: 341 11:29:10 -997.668147 27.3611 BFGS: 342 11:29:10 -998.428364 27.5059 BFGS: 343 11:29:11 -999.187130 27.6315 BFGS: 344 11:29:11 -999.943961 27.7269 BFGS: 345 11:29:11 -1000.699342 27.8000 BFGS: 346 11:29:11 -1001.453006 27.8400 BFGS: 347 11:29:11 -1002.205168 27.8551 BFGS: 348 11:29:11 -1002.956208 27.8413 BFGS: 349 11:29:11 -1003.705851 27.8022 BFGS: 350 11:29:11 -1004.454421 27.7359 BFGS: 351 11:29:11 -1005.202086 27.6442 BFGS: 352 11:29:11 -1005.940253 27.5296 BFGS: 353 11:29:11 -1006.668424 27.3958 BFGS: 354 11:29:11 -1007.388367 27.2411 BFGS: 355 11:29:11 -1008.099774 27.0697 BFGS: 356 11:29:11 -1008.804177 26.8832 BFGS: 357 11:29:11 -1009.501223 26.6816 BFGS: 358 11:29:11 -1010.192505 26.4696 BFGS: 359 11:29:11 -1010.877729 26.2434 BFGS: 360 11:29:11 -1011.558374 26.0123 BFGS: 361 11:29:11 -1012.234317 25.7697 BFGS: 362 11:29:11 -1012.906589 25.5235 BFGS: 363 11:29:11 -1013.575484 25.2629 BFGS: 364 11:29:11 -1014.241640 25.0043 BFGS: 365 11:29:11 -1014.906030 24.7343 BFGS: 366 11:29:11 -1015.568768 24.4651 BFGS: 367 11:29:11 -1016.231114 24.1881 BFGS: 368 11:29:12 -1016.892978 23.9110 BFGS: 369 11:29:12 -1017.555546 23.6289 BFGS: 370 11:29:12 -1018.218750 23.3466 BFGS: 371 11:29:12 -1018.883568 23.0611 BFGS: 372 11:29:12 -1019.549991 22.7757 BFGS: 373 11:29:12 -1020.219031 22.4910 BFGS: 374 11:29:12 -1020.890109 22.2047 BFGS: 375 11:29:12 -1021.564120 21.9172 BFGS: 376 11:29:12 -1022.240826 21.6310 BFGS: 377 11:29:12 -1022.920476 21.3452 BFGS: 378 11:29:12 -1023.602740 21.0609 BFGS: 379 11:29:12 -1024.287295 20.7779 BFGS: 380 11:29:12 -1024.972702 20.4967 BFGS: 381 11:29:12 -1025.659714 20.2150 BFGS: 382 11:29:12 -1026.349218 19.9386 BFGS: 383 11:29:12 -1027.042871 19.6558 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BFGS: 684 11:29:26 -1227.555997 12.2006 BFGS: 685 11:29:26 -1228.763575 12.1769 BFGS: 686 11:29:27 -1229.982445 12.1515 BFGS: 687 11:29:27 -1231.212153 12.1244 BFGS: 688 11:29:27 -1232.452253 12.0956 BFGS: 689 11:29:27 -1233.702824 12.0654 BFGS: 690 11:29:27 -1234.963090 12.0328 BFGS: 691 11:29:27 -1236.232173 11.9990 BFGS: 692 11:29:27 -1237.509557 11.9637 BFGS: 693 11:29:27 -1238.794694 11.9270 BFGS: 694 11:29:27 -1240.087192 11.8890 BFGS: 695 11:29:27 -1241.387142 11.8501 BFGS: 696 11:29:27 -1242.693167 11.8098 BFGS: 697 11:29:27 -1244.004534 11.7684 BFGS: 698 11:29:27 -1245.320825 11.7258 BFGS: 699 11:29:27 -1246.641743 11.6825 BFGS: 700 11:29:27 -1247.966421 11.6405 BFGS: 701 11:29:27 -1249.294770 11.5956 BFGS: 702 11:29:28 -1250.627144 11.5500 BFGS: 703 11:29:28 -1251.962523 11.5031 BFGS: 704 11:29:28 -1253.297905 11.4575 BFGS: 705 11:29:28 -1254.633406 11.4120 BFGS: 706 11:29:28 -1255.968382 11.3661 BFGS: 707 11:29:28 -1257.302160 11.3211 BFGS: 708 11:29:28 -1258.634849 11.2753 BFGS: 709 11:29:28 -1259.964975 11.2324 BFGS: 710 11:29:28 -1261.292423 11.2121 BFGS: 711 11:29:28 -1262.618001 11.2436 BFGS: 712 11:29:28 -1263.941644 11.2792 BFGS: 713 11:29:28 -1265.262324 11.3151 BFGS: 714 11:29:28 -1266.579474 11.3509 BFGS: 715 11:29:28 -1267.892130 11.3859 BFGS: 716 11:29:28 -1269.198565 11.4182 BFGS: 717 11:29:28 -1270.497392 11.4520 BFGS: 718 11:29:28 -1271.789003 11.4867 BFGS: 719 11:29:28 -1273.071261 11.5197 BFGS: 720 11:29:29 -1274.343094 11.5515 BFGS: 721 11:29:29 -1275.604094 11.5818 BFGS: 722 11:29:29 -1276.854278 11.6111 BFGS: 723 11:29:29 -1278.093226 11.6398 BFGS: 724 11:29:29 -1279.320312 11.6673 BFGS: 725 11:29:29 -1280.535750 11.6952 BFGS: 726 11:29:29 -1281.737208 11.7223 BFGS: 727 11:29:29 -1282.924508 11.7485 BFGS: 728 11:29:29 -1284.097415 11.7740 BFGS: 729 11:29:29 -1285.256847 11.8356 BFGS: 730 11:29:29 -1286.401484 11.9917 BFGS: 731 11:29:29 -1287.531698 12.1474 BFGS: 732 11:29:29 -1288.646691 12.3010 BFGS: 733 11:29:29 -1289.746479 12.4531 BFGS: 734 11:29:29 -1290.831133 12.6038 BFGS: 735 11:29:29 -1291.901492 12.7548 BFGS: 736 11:29:29 -1292.956945 12.9039 BFGS: 737 11:29:29 -1293.999171 13.0536 BFGS: 738 11:29:29 -1295.026468 13.2017 BFGS: 739 11:29:30 -1296.039467 13.3484 BFGS: 740 11:29:30 -1297.038229 13.4943 BFGS: 741 11:29:30 -1298.022966 13.6385 BFGS: 742 11:29:30 -1298.994058 13.7812 BFGS: 743 11:29:30 -1299.952254 13.9253 BFGS: 744 11:29:30 -1300.897189 14.0670 BFGS: 745 11:29:30 -1301.829316 14.2072 BFGS: 746 11:29:30 -1302.750032 14.3488 BFGS: 747 11:29:30 -1303.659576 14.4878 BFGS: 748 11:29:30 -1304.557459 14.6269 BFGS: 749 11:29:30 -1305.445251 14.7666 BFGS: 750 11:29:30 -1306.322990 14.9062 BFGS: 751 11:29:30 -1307.189415 15.0424 BFGS: 752 11:29:30 -1308.046504 15.1794 BFGS: 753 11:29:30 -1308.894080 15.3144 BFGS: 754 11:29:30 -1309.733468 15.4502 BFGS: 755 11:29:30 -1310.565273 15.5865 BFGS: 756 11:29:31 -1311.387707 15.7201 BFGS: 757 11:29:31 -1312.201969 15.8521 BFGS: 758 11:29:31 -1313.008647 15.9834 BFGS: 759 11:29:31 -1313.807358 16.1132 BFGS: 760 11:29:31 -1314.598928 16.2419 BFGS: 761 11:29:31 -1315.384570 16.3716 BFGS: 762 11:29:31 -1316.163584 16.4994 BFGS: 763 11:29:31 -1316.936610 16.6231 BFGS: 764 11:29:31 -1317.704843 16.7508 BFGS: 765 11:29:31 -1318.467518 16.8786 BFGS: 766 11:29:31 -1319.225027 17.0038 BFGS: 767 11:29:31 -1319.977922 17.1289 BFGS: 768 11:29:31 -1320.726083 17.2520 BFGS: 769 11:29:31 -1321.469982 17.3733 BFGS: 770 11:29:31 -1322.209534 17.4976 BFGS: 771 11:29:31 -1322.945731 17.6189 BFGS: 772 11:29:31 -1323.678007 17.7371 BFGS: 773 11:29:32 -1324.406812 17.8583 BFGS: 774 11:29:32 -1325.133013 17.9766 BFGS: 775 11:29:32 -1325.855939 18.0937 BFGS: 776 11:29:32 -1326.575550 18.2083 BFGS: 777 11:29:32 -1327.292117 18.3215 BFGS: 778 11:29:32 -1328.005838 18.4335 BFGS: 779 11:29:32 -1328.716877 18.5444 BFGS: 780 11:29:32 -1329.425822 18.6540 BFGS: 781 11:29:32 -1330.132603 18.7643 BFGS: 782 11:29:32 -1330.837041 18.8725 BFGS: 783 11:29:32 -1331.539266 18.9789 BFGS: 784 11:29:32 -1332.239439 19.0839 BFGS: 785 11:29:32 -1332.937961 19.1881 BFGS: 786 11:29:32 -1333.634661 19.2914 BFGS: 787 11:29:32 -1334.329620 19.3926 BFGS: 788 11:29:32 -1335.022955 19.4923 BFGS: 789 11:29:33 -1335.714765 19.5905 BFGS: 790 11:29:33 -1336.405352 19.6866 BFGS: 791 11:29:33 -1337.095162 19.7841 BFGS: 792 11:29:33 -1337.783520 19.8785 BFGS: 793 11:29:33 -1338.470681 19.9698 BFGS: 794 11:29:33 -1339.156555 20.0667 BFGS: 795 11:29:33 -1339.842062 20.1599 BFGS: 796 11:29:33 -1340.526115 20.2489 BFGS: 797 11:29:33 -1341.209204 20.3346 BFGS: 798 11:29:33 -1341.891651 20.4193 BFGS: 799 11:29:33 -1342.573401 20.5021 BFGS: 800 11:29:33 -1343.253691 20.5838 BFGS: 801 11:29:33 -1343.933382 20.6633 BFGS: 802 11:29:33 -1344.612562 20.7425 BFGS: 803 11:29:33 -1345.291800 20.8221 BFGS: 804 11:29:34 -1345.970969 20.9027 BFGS: 805 11:29:34 -1346.649553 20.9768 BFGS: 806 11:29:34 -1347.326899 21.0496 BFGS: 807 11:29:34 -1348.004033 21.1185 BFGS: 808 11:29:34 -1348.681213 21.1921 BFGS: 809 11:29:34 -1349.359062 21.2662 BFGS: 810 11:29:34 -1350.035476 21.3317 BFGS: 811 11:29:34 -1350.711993 21.3978 BFGS: 812 11:29:34 -1351.387751 21.4593 BFGS: 813 11:29:34 -1352.062715 21.5183 BFGS: 814 11:29:34 -1352.737161 21.5756 BFGS: 815 11:29:34 -1353.411645 21.6337 BFGS: 816 11:29:34 -1354.085744 21.6879 BFGS: 817 11:29:34 -1354.759852 21.7442 BFGS: 818 11:29:34 -1355.433922 21.7943 BFGS: 819 11:29:34 -1356.107740 21.8422 BFGS: 820 11:29:34 -1356.781108 21.8837 BFGS: 821 11:29:35 -1357.455202 21.9323 BFGS: 822 11:29:35 -1358.128669 21.9738 BFGS: 823 11:29:35 -1358.802186 22.0144 BFGS: 824 11:29:35 -1359.474934 22.0521 BFGS: 825 11:29:35 -1360.147923 22.0896 BFGS: 826 11:29:35 -1360.821050 22.1229 BFGS: 827 11:29:35 -1361.495185 22.1575 BFGS: 828 11:29:35 -1362.169535 22.1892 BFGS: 829 11:29:35 -1362.844236 22.2168 BFGS: 830 11:29:35 -1363.518682 22.2403 BFGS: 831 11:29:35 -1364.193185 22.2657 BFGS: 832 11:29:35 -1364.867867 22.2861 BFGS: 833 11:29:35 -1365.543429 22.3047 BFGS: 834 11:29:35 -1366.219135 22.3205 BFGS: 835 11:29:35 -1366.895764 22.3368 BFGS: 836 11:29:36 -1367.573707 22.3528 BFGS: 837 11:29:36 -1368.252577 22.3683 BFGS: 838 11:29:36 -1368.929040 22.3810 BFGS: 839 11:29:36 -1369.602307 22.3968 BFGS: 840 11:29:36 -1370.272283 22.4105 BFGS: 841 11:29:36 -1370.938618 22.4346 BFGS: 842 11:29:36 -1371.599924 22.4601 BFGS: 843 11:29:36 -1372.255074 22.4932 BFGS: 844 11:29:36 -1372.902311 22.5321 BFGS: 845 11:29:36 -1373.537497 22.5913 BFGS: 846 11:29:36 -1374.153981 22.6637 BFGS: 847 11:29:36 -1374.737471 22.7676 BFGS: 848 11:29:36 -1375.276207 22.9005 BFGS: 849 11:29:36 -1375.823387 22.9716 BFGS: 850 11:29:36 -1376.350822 23.0659 BFGS: 851 11:29:37 -1376.938551 23.0046 BFGS: 852 11:29:37 -1377.502247 23.0040 BFGS: 853 11:29:37 -1378.054878 22.9664 BFGS: 854 11:29:37 -1378.610629 22.8617 BFGS: 855 11:29:37 -1379.177147 22.7385 BFGS: 856 11:29:37 -1379.754926 22.5790 BFGS: 857 11:29:37 -1380.345986 22.3954 BFGS: 858 11:29:37 -1380.948065 22.1891 BFGS: 859 11:29:37 -1381.561268 21.9686 BFGS: 860 11:29:37 -1382.183863 21.7369 BFGS: 861 11:29:37 -1382.817649 21.4876 BFGS: 862 11:29:37 -1383.460031 21.2319 BFGS: 863 11:29:37 -1384.111059 20.9668 BFGS: 864 11:29:37 -1384.769546 20.6963 BFGS: 865 11:29:37 -1385.434877 20.4203 BFGS: 866 11:29:38 -1386.106169 20.1412 BFGS: 867 11:29:38 -1386.781561 19.8625 BFGS: 868 11:29:38 -1387.462514 19.5739 BFGS: 869 11:29:38 -1388.145617 19.2884 BFGS: 870 11:29:38 -1388.830984 19.0017 BFGS: 871 11:29:38 -1389.517750 18.7159 BFGS: 872 11:29:38 -1390.205037 18.4303 BFGS: 873 11:29:38 -1390.891839 18.1465 BFGS: 874 11:29:38 -1391.577649 17.8639 BFGS: 875 11:29:38 -1392.258823 17.5851 BFGS: 876 11:29:38 -1392.939473 17.3046 BFGS: 877 11:29:38 -1393.614226 17.0349 BFGS: 878 11:29:38 -1394.286564 16.7602 BFGS: 879 11:29:38 -1394.949044 16.4997 BFGS: 880 11:29:38 -1395.611822 16.2256 BFGS: 881 11:29:38 -1396.258374 15.9809 BFGS: 882 11:29:39 -1396.907342 15.7096 BFGS: 883 11:29:39 -1397.540599 15.4741 BFGS: 884 11:29:39 -1398.172729 15.2120 BFGS: 885 11:29:39 -1398.790486 14.9821 BFGS: 886 11:29:39 -1399.406196 14.7300 BFGS: 887 11:29:39 -1400.006336 14.5081 BFGS: 888 11:29:39 -1400.603874 14.2664 BFGS: 889 11:29:39 -1401.186150 14.0530 BFGS: 890 11:29:39 -1401.766201 13.8191 BFGS: 891 11:29:39 -1402.329634 13.6120 BFGS: 892 11:29:39 -1402.889727 13.3883 BFGS: 893 11:29:39 -1403.434283 13.1943 BFGS: 894 11:29:39 -1403.978296 12.9765 BFGS: 895 11:29:39 -1404.505704 12.7923 BFGS: 896 11:29:39 -1405.032429 12.5813 BFGS: 897 11:29:40 -1405.546348 12.4043 BFGS: 898 11:29:40 -1406.056031 12.2052 BFGS: 899 11:29:40 -1406.556610 12.0924 BFGS: 900 11:29:40 -1407.051558 12.0197 BFGS: 901 11:29:40 -1407.541246 11.9527 BFGS: 902 11:29:40 -1408.024379 11.8852 BFGS: 903 11:29:40 -1408.500250 11.8173 BFGS: 904 11:29:40 -1408.974772 11.7454 BFGS: 905 11:29:40 -1409.443506 11.6795 BFGS: 906 11:29:40 -1409.909872 11.6092 BFGS: 907 11:29:40 -1410.369828 11.5431 BFGS: 908 11:29:40 -1410.828925 11.4728 BFGS: 909 11:29:40 -1411.285097 11.4075 BFGS: 910 11:29:40 -1411.738942 11.3403 BFGS: 911 11:29:40 -1412.190539 11.2754 BFGS: 912 11:29:41 -1412.640328 11.2102 BFGS: 913 11:29:41 -1413.088582 11.1464 BFGS: 914 11:29:41 -1413.535928 11.0829 BFGS: 915 11:29:41 -1413.979513 11.0221 BFGS: 916 11:29:41 -1414.420498 10.9612 BFGS: 917 11:29:41 -1414.863941 10.8987 BFGS: 918 11:29:41 -1415.308664 10.8388 BFGS: 919 11:29:41 -1415.752859 10.7803 BFGS: 920 11:29:41 -1416.198604 10.7211 BFGS: 921 11:29:41 -1416.645871 10.6639 BFGS: 922 11:29:41 -1417.094737 10.6071 BFGS: 923 11:29:41 -1417.545595 10.5530 BFGS: 924 11:29:41 -1417.996604 10.4992 BFGS: 925 11:29:41 -1418.450709 10.4448 BFGS: 926 11:29:41 -1418.908131 10.3924 BFGS: 927 11:29:42 -1419.369042 10.3405 BFGS: 928 11:29:42 -1419.833898 10.3113 BFGS: 929 11:29:42 -1420.299464 10.3464 BFGS: 930 11:29:42 -1420.770380 10.3798 BFGS: 931 11:29:42 -1421.246948 10.4114 BFGS: 932 11:29:42 -1421.729449 10.4409 BFGS: 933 11:29:42 -1422.218296 10.4680 BFGS: 934 11:29:42 -1422.713945 10.4926 BFGS: 935 11:29:42 -1423.215330 10.5150 BFGS: 936 11:29:42 -1423.724746 10.5343 BFGS: 937 11:29:42 -1424.242743 10.5509 BFGS: 938 11:29:42 -1424.769899 10.5641 BFGS: 939 11:29:42 -1425.306833 10.5741 BFGS: 940 11:29:42 -1425.854203 10.5803 BFGS: 941 11:29:42 -1426.412686 10.5828 BFGS: 942 11:29:43 -1426.983001 10.5809 BFGS: 943 11:29:43 -1427.565878 10.5747 BFGS: 944 11:29:43 -1428.162075 10.5635 BFGS: 945 11:29:43 -1428.772486 10.5471 BFGS: 946 11:29:43 -1429.397049 10.5250 BFGS: 947 11:29:43 -1430.035110 10.4985 BFGS: 948 11:29:43 -1430.690119 10.5149 BFGS: 949 11:29:43 -1431.362541 10.5345 BFGS: 950 11:29:43 -1432.053435 10.5525 BFGS: 951 11:29:43 -1432.762720 10.5685 BFGS: 952 11:29:43 -1433.491822 10.5826 BFGS: 953 11:29:43 -1434.241247 10.5945 BFGS: 954 11:29:43 -1435.012272 10.6043 BFGS: 955 11:29:43 -1435.802320 10.6113 BFGS: 956 11:29:43 -1436.615146 10.6160 BFGS: 957 11:29:44 -1437.451702 10.6177 BFGS: 958 11:29:44 -1438.310478 10.6172 BFGS: 959 11:29:44 -1439.194160 10.6125 BFGS: 960 11:29:44 -1440.102520 10.6040 BFGS: 961 11:29:44 -1441.038521 10.5916 BFGS: 962 11:29:44 -1442.004920 10.5745 BFGS: 963 11:29:44 -1443.002326 10.5522 BFGS: 964 11:29:44 -1444.034698 10.5239 BFGS: 965 11:29:44 -1445.106097 10.4889 BFGS: 966 11:29:44 -1446.216494 10.4461 BFGS: 967 11:29:44 -1447.375451 10.3945 BFGS: 968 11:29:44 -1448.586893 10.3317 BFGS: 969 11:29:44 -1449.859565 10.2568 BFGS: 970 11:29:45 -1451.197564 10.1670 BFGS: 971 11:29:45 -1452.579420 10.0633 BFGS: 972 11:29:45 -1453.945202 9.9468 BFGS: 973 11:29:45 -1455.304004 9.8211 BFGS: 974 11:29:45 -1456.671633 9.7495 BFGS: 975 11:29:45 -1458.047217 9.9827 BFGS: 976 11:29:45 -1459.434915 10.2158 BFGS: 977 11:29:45 -1460.837087 10.4529 BFGS: 978 11:29:45 -1462.256063 10.6888 BFGS: 979 11:29:45 -1463.695467 10.9179 BFGS: 980 11:29:45 -1465.150614 11.1497 BFGS: 981 11:29:45 -1466.633656 11.3710 BFGS: 982 11:29:45 -1468.129674 11.6015 BFGS: 983 11:29:45 -1469.651556 11.8186 BFGS: 984 11:29:46 -1471.184208 12.0460 BFGS: 985 11:29:46 -1472.745082 12.2564 BFGS: 986 11:29:46 -1474.309513 12.4842 BFGS: 987 11:29:46 -1475.904332 12.6873 BFGS: 988 11:29:46 -1477.493403 12.9197 BFGS: 989 11:29:46 -1479.109451 13.1194 BFGS: 990 11:29:46 -1480.712523 13.3583 BFGS: 991 11:29:46 -1482.357458 13.5395 BFGS: 992 11:29:46 -1483.956675 13.8032 BFGS: 993 11:29:46 -1485.629057 13.9494 BFGS: 994 11:29:46 -1487.211653 14.2591 BFGS: 995 11:29:46 -1488.911356 14.3513 BFGS: 996 11:29:46 -1490.472692 14.6924 BFGS: 997 11:29:46 -1492.180220 14.7642 BFGS: 998 11:29:47 -1493.746465 15.0876 BFGS: 999 11:29:47 -1495.420337 15.2037 BFGS: 1000 11:29:47 -1497.005580 15.4761 BFGS: 1001 11:29:47 -1498.642462 15.6296 BFGS: 1002 11:29:47 -1500.231226 15.8615 BFGS: 1003 11:29:47 -1501.842672 16.0285 BFGS: 1004 11:29:47 -1503.427194 16.2279 BFGS: 1005 11:29:47 -1505.021440 16.3862 BFGS: 1006 11:29:47 -1506.596373 16.5617 BFGS: 1007 11:29:47 -1508.180735 16.7008 BFGS: 1008 11:29:47 -1509.744669 16.8506 BFGS: 1009 11:29:47 -1511.325747 16.9554 BFGS: 1010 11:29:47 -1512.896095 17.0548 BFGS: 1011 11:29:48 -1514.489253 17.0988 BFGS: 1012 11:29:48 -1516.071460 17.1314 BFGS: 1013 11:29:48 -1517.684326 17.0842 BFGS: 1014 11:29:48 -1519.273185 17.0239 BFGS: 1015 11:29:48 -1520.898285 16.8483 BFGS: 1016 11:29:48 -1522.466384 16.6753 BFGS: 1017 11:29:48 -1524.082430 16.3218 BFGS: 1018 11:29:48 -1525.568813 16.0669 BFGS: 1019 11:29:48 -1527.161484 15.4858 BFGS: 1020 11:29:48 -1528.510232 15.2494 BFGS: 1021 11:29:48 -1530.060324 15.1904 BFGS: 1022 11:29:48 -1531.322190 15.5943 BFGS: 1023 11:29:48 -1532.749481 15.9994 BFGS: 1024 11:29:49 -1533.993182 16.3319 BFGS: 1025 11:29:49 -1535.309118 16.6334 BFGS: 1026 11:29:49 -1536.538217 16.8820 BFGS: 1027 11:29:49 -1537.792029 17.0916 BFGS: 1028 11:29:49 -1539.007938 17.2619 BFGS: 1029 11:29:49 -1540.223441 17.3969 BFGS: 1030 11:29:49 -1541.426632 17.5023 BFGS: 1031 11:29:49 -1542.622299 17.5823 BFGS: 1032 11:29:49 -1543.806808 17.6411 BFGS: 1033 11:29:49 -1544.978019 17.6859 BFGS: 1034 11:29:49 -1546.141565 17.7187 BFGS: 1035 11:29:49 -1547.290243 17.7461 BFGS: 1036 11:29:49 -1548.418929 17.7694 BFGS: 1037 11:29:50 -1549.525431 17.7938 BFGS: 1038 11:29:50 -1550.609681 17.8230 BFGS: 1039 11:29:50 -1551.667134 17.8573 BFGS: 1040 11:29:50 -1552.695898 17.8971 BFGS: 1041 11:29:50 -1553.698298 17.9391 BFGS: 1042 11:29:50 -1554.683924 17.9791 BFGS: 1043 11:29:50 -1555.662653 18.0096 BFGS: 1044 11:29:50 -1556.644297 18.0222 BFGS: 1045 11:29:50 -1557.638413 18.0100 BFGS: 1046 11:29:50 -1558.649360 17.9659 BFGS: 1047 11:29:50 -1559.680242 17.8903 BFGS: 1048 11:29:50 -1560.729779 17.7779 BFGS: 1049 11:29:50 -1561.804221 17.6291 BFGS: 1050 11:29:51 -1562.895636 17.4439 BFGS: 1051 11:29:51 -1564.012894 17.2177 BFGS: 1052 11:29:51 -1565.149506 16.9503 BFGS: 1053 11:29:51 -1566.306754 16.6391 BFGS: 1054 11:29:51 -1567.481617 16.2855 BFGS: 1055 11:29:51 -1568.668782 15.8849 BFGS: 1056 11:29:51 -1569.874162 15.4328 BFGS: 1057 11:29:51 -1571.088785 14.9308 BFGS: 1058 11:29:51 -1572.310654 14.3723 BFGS: 1059 11:29:51 -1573.546530 13.7469 BFGS: 1060 11:29:51 -1574.780585 13.0587 BFGS: 1061 11:29:52 -1576.029359 12.2862 BFGS: 1062 11:29:52 -1577.271495 11.4341 BFGS: 1063 11:29:52 -1578.520457 10.4809 BFGS: 1064 11:29:52 -1579.762553 9.4250 BFGS: 1065 11:29:52 -1581.008135 8.2465 BFGS: 1066 11:29:52 -1582.265747 6.9232 BFGS: 1067 11:29:52 -1583.549750 6.0987 BFGS: 1068 11:29:52 -1584.903429 5.9142 BFGS: 1069 11:29:52 -1586.392705 6.5195 BFGS: 1070 11:29:52 -1587.762299 7.6019 BFGS: 1071 11:29:52 -1589.052457 8.4826 BFGS: 1072 11:29:52 -1590.393450 9.2894 BFGS: 1073 11:29:53 -1591.866656 10.1083 BFGS: 1074 11:29:53 -1593.773167 10.9378 BFGS: 1075 11:29:53 -1596.415027 11.6179 BFGS: 1076 11:29:53 -1599.834289 12.0669 BFGS: 1077 11:29:53 -1603.670900 12.2956 BFGS: 1078 11:29:53 -1607.457287 12.3810 BFGS: 1079 11:29:53 -1610.909265 12.3937 BFGS: 1080 11:29:53 -1613.942038 12.3768 BFGS: 1081 11:29:53 -1616.543668 12.3480 BFGS: 1082 11:29:53 -1619.694677 12.3340 BFGS: 1083 11:29:53 -1623.414935 12.3015 BFGS: 1084 11:29:53 -1626.614117 12.3088 BFGS: 1085 11:29:54 -1628.864343 12.3878 BFGS: 1086 11:29:54 -1631.009354 12.4847 BFGS: 1087 11:29:54 -1633.586138 12.5653 BFGS: 1088 11:29:54 -1636.450648 12.6531 BFGS: 1089 11:29:54 -1640.863080 12.8060 BFGS: 1090 11:29:54 -1644.755549 12.9323 BFGS: 1091 11:29:54 -1648.672737 12.7213 BFGS: 1092 11:29:54 -1652.584014 12.2990 BFGS: 1093 11:29:54 -1656.572406 11.7063 BFGS: 1094 11:29:54 -1660.557764 11.0798 BFGS: 1095 11:29:54 -1664.524158 11.2138 BFGS: 1096 11:29:55 -1668.501850 12.0908 BFGS: 1097 11:29:55 -1672.338570 12.9566 BFGS: 1098 11:29:55 -1675.549267 13.6976 BFGS: 1099 11:29:55 -1678.230591 14.3080 BFGS: 1100 11:29:55 -1680.491154 14.7833 BFGS: 1101 11:29:55 -1682.580947 15.1399 BFGS: 1102 11:29:55 -1684.869845 15.4277 BFGS: 1103 11:29:55 -1687.067889 15.6966 BFGS: 1104 11:29:55 -1689.691295 15.8843 BFGS: 1105 11:29:55 -1692.507522 16.0737 BFGS: 1106 11:29:55 -1696.121124 16.1506 BFGS: 1107 11:29:56 -1700.670759 16.0162 BFGS: 1108 11:29:56 -1704.978206 15.3864 BFGS: 1109 11:29:56 -1708.876079 16.5378 BFGS: 1110 11:29:56 -1712.525518 17.7539 BFGS: 1111 11:29:56 -1716.216339 18.2523 BFGS: 1112 11:29:56 -1718.537391 17.7926 BFGS: 1113 11:29:56 -1722.215439 16.6417 BFGS: 1114 11:29:56 -1725.737725 16.0139 BFGS: 1115 11:29:56 -1728.599422 15.3047 BFGS: 1116 11:29:56 -1731.391923 14.1153 BFGS: 1117 11:29:56 -1733.994742 12.6505 BFGS: 1118 11:29:56 -1736.441012 11.8243 BFGS: 1119 11:29:57 -1738.687910 11.7790 BFGS: 1120 11:29:57 -1740.729044 11.6521 BFGS: 1121 11:29:57 -1742.591751 11.3254 BFGS: 1122 11:29:57 -1743.947277 10.8315 BFGS: 1123 11:29:57 -1745.541387 10.0315 BFGS: 1124 11:29:57 -1747.252441 8.7760 BFGS: 1125 11:29:57 -1748.405537 9.2504 BFGS: 1126 11:29:57 -1749.478996 9.5910 BFGS: 1127 11:29:57 -1750.453100 9.6913 BFGS: 1128 11:29:57 -1751.392958 9.5699 BFGS: 1129 11:29:57 -1752.294651 9.3272 BFGS: 1130 11:29:58 -1753.150032 9.0232 BFGS: 1131 11:29:58 -1753.945874 8.7030 BFGS: 1132 11:29:58 -1754.669213 8.3968 BFGS: 1133 11:29:58 -1755.307888 8.1241 BFGS: 1134 11:29:58 -1755.848092 7.8893 BFGS: 1135 11:29:58 -1756.268556 7.6847 BFGS: 1136 11:29:58 -1756.543348 7.4647 BFGS: 1137 11:29:58 -1756.659600 7.2825 BFGS: 1138 11:29:58 -1756.813614 6.6543 BFGS: 1139 11:29:58 -1756.964303 6.6194 BFGS: 1140 11:29:58 -1757.278231 6.4101 BFGS: 1141 11:29:59 -1757.537016 6.3939 BFGS: 1142 11:29:59 -1757.968681 6.6285 BFGS: 1143 11:29:59 -1758.745606 7.0912 BFGS: 1144 11:29:59 -1760.194462 7.8805 BFGS: 1145 11:29:59 -1762.812400 8.8562 BFGS: 1146 11:29:59 -1766.128431 11.3809 BFGS: 1147 11:29:59 -1769.882349 13.9663 BFGS: 1148 11:29:59 -1773.860599 16.2261 BFGS: 1149 11:29:59 -1777.947107 18.2429 BFGS: 1150 11:29:59 -1781.997788 20.0235 BFGS: 1151 11:29:59 -1785.922927 21.5706 BFGS: 1152 11:30:00 -1789.690415 22.8553 BFGS: 1153 11:30:00 -1793.867596 23.7951 BFGS: 1154 11:30:00 -1798.153208 24.5259 BFGS: 1155 11:30:00 -1803.179338 24.7877 BFGS: 1156 11:30:00 -1807.879611 24.7603 BFGS: 1157 11:30:00 -1813.542046 24.4049 BFGS: 1158 11:30:00 -1818.934762 23.1939 BFGS: 1159 11:30:00 -1824.900248 22.4665 BFGS: 1160 11:30:00 -1831.404770 19.6886 BFGS: 1161 11:30:00 -1837.158245 18.9074 BFGS: 1162 11:30:00 -1842.373598 17.0557 BFGS: 1163 11:30:01 -1848.228518 16.0183 BFGS: 1164 11:30:01 -1854.507798 14.6625 BFGS: 1165 11:30:01 -1859.562942 13.8470 BFGS: 1166 11:30:01 -1863.434600 13.2975 BFGS: 1167 11:30:01 -1866.665462 13.0353 BFGS: 1168 11:30:01 -1869.710517 12.9131 BFGS: 1169 11:30:01 -1872.570165 12.9176 BFGS: 1170 11:30:01 -1875.412115 12.9664 BFGS: 1171 11:30:01 -1878.263521 13.0149 BFGS: 1172 11:30:01 -1881.234408 12.9968 BFGS: 1173 11:30:01 -1884.195654 12.8585 BFGS: 1174 11:30:02 -1887.047630 12.5702 BFGS: 1175 11:30:02 -1889.868421 12.1211 BFGS: 1176 11:30:02 -1892.695367 11.5045 BFGS: 1177 11:30:02 -1895.556521 10.7234 BFGS: 1178 11:30:02 -1898.423809 9.7946 BFGS: 1179 11:30:02 -1901.282561 9.7359 BFGS: 1180 11:30:02 -1904.115383 10.1740 BFGS: 1181 11:30:02 -1906.886865 10.5021 BFGS: 1182 11:30:02 -1909.632843 10.7115 BFGS: 1183 11:30:02 -1912.329473 11.3260 BFGS: 1184 11:30:02 -1915.000131 13.2892 BFGS: 1185 11:30:03 -1917.708967 15.1702 BFGS: 1186 11:30:03 -1920.450866 16.8831 BFGS: 1187 11:30:03 -1923.216962 18.3737 BFGS: 1188 11:30:03 -1926.106524 19.5477 BFGS: 1189 11:30:03 -1929.165837 20.3635 BFGS: 1190 11:30:03 -1932.469372 20.7532 BFGS: 1191 11:30:03 -1935.211169 20.6578 BFGS: 1192 11:30:03 -1937.477354 20.2966 BFGS: 1193 11:30:03 -1939.495171 19.8106 BFGS: 1194 11:30:03 -1941.384935 19.2751 BFGS: 1195 11:30:03 -1943.150578 18.6488 BFGS: 1196 11:30:04 -1944.872015 18.0211 BFGS: 1197 11:30:04 -1946.507313 17.3005 BFGS: 1198 11:30:04 -1948.139084 16.6056 BFGS: 1199 11:30:04 -1949.696712 15.8038 BFGS: 1200 11:30:04 -1951.285875 15.0599 BFGS: 1201 11:30:04 -1952.815117 14.1901 BFGS: 1202 11:30:04 -1954.398036 13.3859 BFGS: 1203 11:30:04 -1955.953721 12.4576 BFGS: 1204 11:30:04 -1957.582896 11.5819 BFGS: 1205 11:30:04 -1959.213442 10.6186 BFGS: 1206 11:30:05 -1960.916585 10.0720 BFGS: 1207 11:30:05 -1962.632950 9.9501 BFGS: 1208 11:30:05 -1964.414487 9.8690 BFGS: 1209 11:30:05 -1966.189208 9.7655 BFGS: 1210 11:30:05 -1968.013416 9.5992 BFGS: 1211 11:30:05 -1969.780472 9.3161 BFGS: 1212 11:30:05 -1971.577660 8.9427 BFGS: 1213 11:30:05 -1973.250911 8.4825 BFGS: 1214 11:30:05 -1974.686141 8.2560 BFGS: 1215 11:30:05 -1975.722546 8.3062 BFGS: 1216 11:30:05 -1976.958267 7.8774 BFGS: 1217 11:30:06 -1977.960634 8.6145 BFGS: 1218 11:30:06 -1979.216624 9.2354 BFGS: 1219 11:30:06 -1979.837375 10.5683 BFGS: 1220 11:30:06 -1980.327719 10.4013 BFGS: 1221 11:30:06 -1980.828808 9.6896 BFGS: 1222 11:30:06 -1981.278350 8.7742 BFGS: 1223 11:30:06 -1981.795995 8.1267 BFGS: 1224 11:30:06 -1982.403861 8.1484 BFGS: 1225 11:30:06 -1983.098016 8.0623 BFGS: 1226 11:30:06 -1983.873150 7.8522 BFGS: 1227 11:30:07 -1984.715221 7.4976 BFGS: 1228 11:30:07 -1985.607072 7.2703 BFGS: 1229 11:30:07 -1986.521200 7.0868 BFGS: 1230 11:30:07 -1987.409500 6.6919 BFGS: 1231 11:30:07 -1988.130886 5.8987 BFGS: 1232 11:30:07 -1988.577733 5.6525 BFGS: 1233 11:30:07 -1989.320715 6.9383 BFGS: 1234 11:30:07 -1989.886081 8.0940 BFGS: 1235 11:30:07 -1990.517583 9.1844 BFGS: 1236 11:30:07 -1991.388093 9.8527 BFGS: 1237 11:30:07 -1992.773022 9.5962 BFGS: 1238 11:30:08 -1993.994378 8.6360 BFGS: 1239 11:30:08 -1995.047489 7.4667 BFGS: 1240 11:30:08 -1995.867410 6.3874 BFGS: 1241 11:30:08 -1996.478277 5.3801 BFGS: 1242 11:30:08 -1996.777469 4.8562 BFGS: 1243 11:30:08 -1996.940366 4.9483 BFGS: 1244 11:30:08 -1997.165139 5.6565 BFGS: 1245 11:30:08 -1997.288075 6.2550 BFGS: 1246 11:30:08 -1997.382071 6.7990 BFGS: 1247 11:30:08 -1997.427984 6.8162 BFGS: 1248 11:30:08 -1997.473890 6.6052 BFGS: 1249 11:30:09 -1997.501874 6.2303 BFGS: 1250 11:30:09 -1997.529659 5.8646 BFGS: 1251 11:30:09 -1997.564133 5.4704 BFGS: 1252 11:30:09 -1997.641830 4.9826 BFGS: 1253 11:30:09 -1997.807927 4.3005 BFGS: 1254 11:30:09 -1998.098255 3.7385 BFGS: 1255 11:30:09 -1998.521861 3.3655 BFGS: 1256 11:30:09 -1999.105496 3.2908 BFGS: 1257 11:30:09 -1999.732500 3.6779 BFGS: 1258 11:30:09 -1999.903866 4.0275 BFGS: 1259 11:30:10 -1999.953410 4.2168 BFGS: 1260 11:30:10 -1999.969447 4.2869 BFGS: 1261 11:30:10 -1999.980351 4.2734 BFGS: 1262 11:30:10 -1999.986547 4.2175 BFGS: 1263 11:30:10 -1999.990780 4.1338 BFGS: 1264 11:30:10 -1999.992756 4.0799 BFGS: 1265 11:30:10 -1999.993944 4.0308 BFGS: 1266 11:30:10 -1999.994355 4.0267 BFGS: 1267 11:30:10 -1999.994751 4.0278 BFGS: 1268 11:30:10 -1999.994854 4.0385 BFGS: 1269 11:30:10 -1999.995159 4.0624 BFGS: 1270 11:30:11 -1999.995637 4.0905 BFGS: 1271 11:30:11 -1999.997077 4.1396 BFGS: 1272 11:30:11 -2000.000593 4.2098 BFGS: 1273 11:30:11 -2000.009991 4.3193 BFGS: 1274 11:30:11 -2000.033368 4.4709 BFGS: 1275 11:30:11 -2000.093318 4.6603 BFGS: 1276 11:30:11 -2000.238119 4.7577 BFGS: 1277 11:30:11 -2000.546116 4.4710 BFGS: 1278 11:30:11 -2000.911234 3.6684 BFGS: 1279 11:30:11 -2001.161991 2.9292 BFGS: 1280 11:30:12 -2001.362419 2.2140 BFGS: 1281 11:30:12 -2001.517951 1.5387 BFGS: 1282 11:30:12 -2001.624312 0.8895 BFGS: 1283 11:30:12 -2001.677044 0.2679 BFGS: 1284 11:30:12 -2001.682187 0.0573 BFGS: 1285 11:30:12 -2001.682308 0.0546 BFGS: 1286 11:30:12 -2001.682478 0.0488 BFGS: 1287 11:30:12 -2001.682516 0.0482 BFGS: 1288 11:30:12 -2001.682755 0.0498 BFGS: 1289 11:30:12 -2001.683005 0.0488 BFGS: 1290 11:30:13 -2001.683238 0.0288 BFGS: 1291 11:30:13 -2001.683315 0.0096 BFGS: 1292 11:30:13 -2001.683327 0.0024 BFGS: 1293 11:30:13 -2001.683327 0.0010 BFGS: 1294 11:30:13 -2001.683328 0.0003 BFGS: 1295 11:30:13 -2001.683328 0.0001 BFGS: 1296 11:30:13 -2001.683328 0.0000 BFGS: 1297 11:30:13 -2001.683328 0.0000 BFGS: 1298 11:30:13 -2001.683328 0.0000 BFGS: 1299 11:30:13 -2001.683328 0.0000 BFGS: 1300 11:30:14 -2001.683328 0.0000 BFGS: 1301 11:30:14 -2001.683328 0.0000 BFGS: 1302 11:30:14 -2001.683328 0.0000 BFGS: 1303 11:30:14 -2001.683328 0.0000 Minimization converged after 1303 steps. Maximum force component: 1.9548520219845368e-08 eV/Angstrom Maximum stress component: 5.973718007514798e-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 = [[6.68237229e-02 4.71746267e-01 7.48235278e-01] [5.28253733e-01 5.95077456e-01 4.14901945e-01] [4.04922544e-01 9.33176277e-01 8.15686118e-02] [9.33176277e-01 5.28253733e-01 7.48235278e-01] [4.71746267e-01 4.04922544e-01 4.14901945e-01] [5.95077456e-01 6.68237229e-02 8.15686118e-02] [4.71746267e-01 6.68237229e-02 9.18431388e-01] [5.95077456e-01 5.28253733e-01 2.51764722e-01] [9.33176277e-01 4.04922544e-01 5.85098055e-01] [5.28253733e-01 9.33176277e-01 9.18431388e-01] [4.04922544e-01 4.71746267e-01 2.51764722e-01] [6.68237229e-02 5.95077456e-01 5.85098055e-01] [9.53127917e-02 5.51268565e-01 9.49407014e-01] [4.48731435e-01 5.44044227e-01 6.16073681e-01] [4.55955773e-01 9.04687208e-01 2.82740347e-01] [9.04687208e-01 4.48731435e-01 9.49407014e-01] [5.51268565e-01 4.55955773e-01 6.16073681e-01] [5.44044227e-01 9.53127917e-02 2.82740347e-01] [5.51268565e-01 9.53127917e-02 7.17259653e-01] [5.44044227e-01 4.48731435e-01 5.05929859e-02] [9.04687208e-01 4.55955773e-01 3.83926319e-01] [4.48731435e-01 9.04687208e-01 7.17259653e-01] [4.55955773e-01 5.51268565e-01 5.05929859e-02] [9.53127917e-02 5.44044227e-01 3.83926319e-01] [1.03961395e-02 3.51319032e-01 9.25206949e-01] [6.48680968e-01 6.59077107e-01 5.91873615e-01] [3.40922893e-01 9.89603860e-01 2.58540282e-01] [9.89603860e-01 6.48680968e-01 9.25206949e-01] [3.51319032e-01 3.40922893e-01 5.91873615e-01] [6.59077107e-01 1.03961395e-02 2.58540282e-01] [3.51319032e-01 1.03961395e-02 7.41459718e-01] [6.59077107e-01 6.48680968e-01 7.47930514e-02] [9.89603860e-01 3.40922893e-01 4.08126385e-01] [6.48680968e-01 9.89603860e-01 7.41459718e-01] [3.40922893e-01 3.51319032e-01 7.47930514e-02] [1.03961395e-02 6.59077107e-01 4.08126385e-01] [3.18160250e-01 8.69140353e-01 8.80140076e-01] [1.30859647e-01 4.49019896e-01 5.46806743e-01] [5.50980104e-01 6.81839750e-01 2.13473410e-01] [6.81839750e-01 1.30859647e-01 8.80140076e-01] [8.69140353e-01 5.50980104e-01 5.46806743e-01] [4.49019896e-01 3.18160250e-01 2.13473410e-01] [8.69140353e-01 3.18160250e-01 7.86526590e-01] [4.49019896e-01 1.30859647e-01 1.19859924e-01] [6.81839750e-01 5.50980104e-01 4.53193257e-01] [1.30859647e-01 6.81839750e-01 7.86526590e-01] [5.50980104e-01 8.69140353e-01 1.19859924e-01] [3.18160250e-01 4.49019896e-01 4.53193257e-01] [2.07115242e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 2.07115242e-01 6.66666667e-01] [7.92884758e-01 7.92884758e-01 3.33333333e-01] [7.92884758e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 7.92884758e-01 6.66666667e-01] [2.07115242e-01 2.07115242e-01 3.33333333e-01] [6.56856665e-01 3.13713331e-01 1.00000000e+00] [6.86286669e-01 3.43143335e-01 6.66666667e-01] [6.56856665e-01 3.43143335e-01 3.33333333e-01] [3.43143335e-01 6.86286669e-01 1.00000000e+00] [3.13713331e-01 6.56856665e-01 6.66666667e-01] [3.43143335e-01 6.56856665e-01 3.33333333e-01] [1.52847588e-01 7.43139312e-01 1.68567307e-01] [2.56860688e-01 4.09708276e-01 8.35233973e-01] [5.90291724e-01 8.47152412e-01 5.01900640e-01] [8.47152412e-01 2.56860688e-01 1.68567307e-01] [7.43139312e-01 5.90291724e-01 8.35233973e-01] [4.09708276e-01 1.52847588e-01 5.01900640e-01] [7.43139312e-01 1.52847588e-01 4.98099360e-01] [4.09708276e-01 2.56860688e-01 8.31432693e-01] [8.47152412e-01 5.90291724e-01 1.64766027e-01] [2.56860688e-01 8.47152412e-01 4.98099360e-01] [5.90291724e-01 7.43139312e-01 8.31432693e-01] [1.52847588e-01 4.09708276e-01 1.64766027e-01]] cellpar = Cell([[7.560172129939641, 5.451961212017661e-16, -2.07274259049353e-35], [-3.7800860649698205, 6.547301121510575, 1.4060631334306589e-35], [-3.66945545700281e-35, 4.0239985524288544e-35, 5.863275322255884]]) forces = [[-4.04281914e-09 -3.74689805e-09 -8.31740412e-09] [ 5.26631846e-09 -1.62773505e-09 -8.31740412e-09] [-1.22349932e-09 5.37463310e-09 -8.31740412e-09] [ 4.04281914e-09 3.74689805e-09 -8.31740412e-09] [-5.26631846e-09 1.62773505e-09 -8.31740412e-09] [ 1.22349932e-09 -5.37463310e-09 -8.31740412e-09] [-1.22349932e-09 -5.37463310e-09 8.31740412e-09] [-4.04281914e-09 3.74689805e-09 8.31740412e-09] [ 5.26631846e-09 1.62773505e-09 8.31740412e-09] [ 1.22349932e-09 5.37463310e-09 8.31740412e-09] [ 4.04281914e-09 -3.74689805e-09 8.31740412e-09] [-5.26631846e-09 -1.62773505e-09 8.31740412e-09] [-2.90515252e-09 -8.45162290e-09 -1.00563111e-09] [ 8.77189639e-09 1.70987557e-09 -1.00563111e-09] [-5.86674387e-09 6.74174733e-09 -1.00563111e-09] [ 2.90515252e-09 8.45162290e-09 -1.00563111e-09] [-8.77189639e-09 -1.70987557e-09 -1.00563111e-09] [ 5.86674387e-09 -6.74174733e-09 -1.00563111e-09] [-5.86674387e-09 -6.74174733e-09 1.00563111e-09] [-2.90515252e-09 8.45162290e-09 1.00563111e-09] [ 8.77189639e-09 -1.70987557e-09 1.00563111e-09] [ 5.86674387e-09 6.74174733e-09 1.00563111e-09] [ 2.90515252e-09 -8.45162290e-09 1.00563111e-09] [-8.77189639e-09 1.70987557e-09 1.00563111e-09] [ 1.49624572e-09 3.02607165e-09 -7.93339604e-11] [-3.36877778e-09 -2.17249017e-10 -7.93339604e-11] [ 1.87253206e-09 -2.80882263e-09 -7.93339604e-11] [-1.49624572e-09 -3.02607165e-09 -7.93339604e-11] [ 3.36877778e-09 2.17249017e-10 -7.93339604e-11] [-1.87253206e-09 2.80882263e-09 -7.93339604e-11] [ 1.87253206e-09 2.80882263e-09 7.93339604e-11] [ 1.49624572e-09 -3.02607165e-09 7.93339604e-11] [-3.36877778e-09 2.17249017e-10 7.93339604e-11] [-1.87253206e-09 -2.80882263e-09 7.93339604e-11] [-1.49624572e-09 3.02607165e-09 7.93339604e-11] [ 3.36877778e-09 -2.17249017e-10 7.93339604e-11] [-3.78046430e-09 6.14823944e-09 2.61463300e-10] [-3.43429939e-09 -6.34809784e-09 2.61463300e-10] [ 7.21476369e-09 1.99858399e-10 2.61463300e-10] [ 3.78046430e-09 -6.14823944e-09 2.61463300e-10] [ 3.43429939e-09 6.34809784e-09 2.61463300e-10] [-7.21476369e-09 -1.99858399e-10 2.61463300e-10] [ 7.21476369e-09 -1.99858399e-10 -2.61463300e-10] [-3.78046430e-09 -6.14823944e-09 -2.61463300e-10] [-3.43429939e-09 6.34809784e-09 -2.61463300e-10] [-7.21476369e-09 1.99858399e-10 -2.61463300e-10] [ 3.78046430e-09 6.14823944e-09 -2.61463300e-10] [ 3.43429939e-09 -6.34809784e-09 -2.61463300e-10] [ 1.74659553e-09 1.25871783e-25 -4.78857211e-45] [-8.73297764e-10 1.51259610e-09 4.93366259e-29] [-8.73297764e-10 -1.51259610e-09 8.01720171e-29] [-1.74659553e-09 -1.25844237e-25 6.16707824e-29] [ 8.73297764e-10 -1.51259610e-09 -3.24836993e-45] [ 8.73297764e-10 1.51259610e-09 4.93366259e-29] [ 1.21382280e-24 1.95485202e-08 1.97346504e-28] [-1.69295151e-08 -9.77426011e-09 -1.11007408e-28] [ 1.69295151e-08 -9.77426011e-09 1.97346504e-28] [-2.77722975e-24 -1.95485202e-08 -1.10380266e-44] [ 1.69295151e-08 9.77426011e-09 1.97346504e-28] [-1.69295151e-08 9.77426011e-09 -1.97346504e-28] [-1.25682314e-08 -8.60010525e-10 9.08824901e-09] [ 7.02890665e-09 -1.04544024e-08 9.08824901e-09] [ 5.53932472e-09 1.13144129e-08 9.08824901e-09] [ 1.25682314e-08 8.60010525e-10 9.08824901e-09] [-7.02890665e-09 1.04544024e-08 9.08824901e-09] [-5.53932472e-09 -1.13144129e-08 9.08824901e-09] [ 5.53932472e-09 -1.13144129e-08 -9.08824901e-09] [-1.25682314e-08 8.60010525e-10 -9.08824901e-09] [ 7.02890665e-09 1.04544024e-08 -9.08824901e-09] [-5.53932472e-09 1.13144129e-08 -9.08824901e-09] [ 1.25682314e-08 -8.60010525e-10 -9.08824901e-09] [-7.02890665e-09 -1.04544024e-08 -9.08824901e-09]] stress = [-5.22345890e-11 -5.22345890e-11 5.97371801e-10 3.19530655e-45 2.41043546e-45 2.27428454e-26] energy per atom = -27.801157327648564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0