element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A6B5C14_oC100_36_2a2b_a2b_4a5b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3819', '0.97363358', '0.91312523', '0.29890126', '0.44063305', '0.99901188', '0.46256069', '0.52500494', '0.24155641', '0.62660688', '0.56733523', '0.14578739', '0.38760331', '0.006839678', '0.63125778', '0.30004762', '0.60948704', '0.85678445', '0.64592765', '0.5086106', '0.24447962', '0.40181924', '0.47598591', '0.65856877', '0.60592673', '0.24963754', '0.85820481', '0.81764976', '0.1988807', '0.78540962', '0.77689081', '0.57604278', '0.7737112', '0.52535548', '0.58470924', '0.37283408', '0.43579295', '0.38469031', '0.84038972', '0.64887544', '0.33982743', '0.12572893', '0.36917156', '0.37284874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.29890126 0.44063305] [0. 0.99901188 0.46256069] [0.35678445 0.14592765 0.5086106 ] [0.74447962 0.90181924 0.47598591] [0. 0.52500494 0.24155641] [0.15856877 0.10592673 0.24963754] [0.35820481 0.31764976 0.1988807 ] [0. 0.62660688 0.56733523] [0. 0.14578739 0.38760331] [0. 0.00683968 0.63125778] [0. 0.30004762 0.60948704] [0.28540962 0.27689081 0.57604278] [0.2737112 0.02535548 0.58470924] [0.87283408 0.93579295 0.38469031] [0.34038972 0.14887544 0.33982743] [0.62572893 0.86917156 0.37284874]] spacegroup = 36 cell = [[11.3819, 0, 0], [0, 11.0818, 0], [0, 0, 10.3931]] ========================================= Step Time Energy fmax BFGS: 0 22:09:05 -619.990017 18.1100 BFGS: 1 22:09:05 -638.164079 10.4348 BFGS: 2 22:09:06 -650.910976 7.9110 BFGS: 3 22:09:06 -658.996907 5.0608 BFGS: 4 22:09:07 -665.015264 3.1286 BFGS: 5 22:09:08 -669.166866 3.4227 BFGS: 6 22:09:09 -672.215245 3.7249 BFGS: 7 22:09:10 -674.505224 3.9518 BFGS: 8 22:09:12 -676.531145 4.1246 BFGS: 9 22:09:13 -678.379142 4.2540 BFGS: 10 22:09:13 -680.087334 4.3422 BFGS: 11 22:09:14 -681.697406 4.4251 BFGS: 12 22:09:15 -683.212105 4.4793 BFGS: 13 22:09:17 -684.650735 4.5333 BFGS: 14 22:09:19 -686.019812 4.5722 BFGS: 15 22:09:20 -687.327092 4.6132 BFGS: 16 22:09:21 -688.582666 4.6449 BFGS: 17 22:09:22 -689.792581 4.6788 BFGS: 18 22:09:23 -690.969341 4.7047 BFGS: 19 22:09:25 -692.115062 4.7310 BFGS: 20 22:09:26 -693.240084 4.7517 BFGS: 21 22:09:27 -694.345335 4.7756 BFGS: 22 22:09:29 -695.436274 4.7937 BFGS: 23 22:09:30 -696.515300 4.8143 BFGS: 24 22:09:31 -697.584559 4.8308 BFGS: 25 22:09:33 -698.645227 4.8439 BFGS: 26 22:09:35 -699.699312 4.8525 BFGS: 27 22:09:36 -700.745984 4.8587 BFGS: 28 22:09:39 -701.785325 4.8601 BFGS: 29 22:09:42 -702.816266 4.8633 BFGS: 30 22:09:44 -703.839117 4.8782 BFGS: 31 22:09:46 -704.851850 4.8914 BFGS: 32 22:09:47 -705.855328 4.9027 BFGS: 33 22:09:49 -706.847703 4.9110 BFGS: 34 22:09:51 -707.829886 4.9192 BFGS: 35 22:09:52 -708.800942 4.9242 BFGS: 36 22:09:53 -709.762828 4.9313 BFGS: 37 22:09:54 -710.714432 4.9340 BFGS: 38 22:09:55 -711.658044 4.9396 BFGS: 39 22:09:56 -712.594080 4.9413 BFGS: 40 22:09:57 -713.524161 4.9449 BFGS: 41 22:09:58 -714.448735 4.9468 BFGS: 42 22:09:59 -715.369672 4.9490 BFGS: 43 22:10:00 -716.288629 4.9500 BFGS: 44 22:10:02 -717.206130 4.9500 BFGS: 45 22:10:03 -718.124632 4.9499 BFGS: 46 22:10:04 -719.043793 4.9524 BFGS: 47 22:10:05 -719.965203 4.9533 BFGS: 48 22:10:07 -720.890759 4.9537 BFGS: 49 22:10:09 -721.813419 4.9549 BFGS: 50 22:10:09 -722.734770 4.9552 BFGS: 51 22:10:10 -723.650686 4.9529 BFGS: 52 22:10:11 -724.561908 4.9518 BFGS: 53 22:10:13 -725.463209 4.9468 BFGS: 54 22:10:14 -726.355673 4.9404 BFGS: 55 22:10:16 -727.234219 4.9315 BFGS: 56 22:10:19 -728.099787 4.9216 BFGS: 57 22:10:20 -728.949063 4.9102 BFGS: 58 22:10:21 -729.784317 4.8976 BFGS: 59 22:10:23 -730.604412 4.8818 BFGS: 60 22:10:23 -731.412735 4.8668 BFGS: 61 22:10:25 -732.209913 4.8498 BFGS: 62 22:10:26 -733.001491 4.8329 BFGS: 63 22:10:27 -733.789341 4.8178 BFGS: 64 22:10:30 -734.577694 4.8018 BFGS: 65 22:10:31 -735.369252 4.7845 BFGS: 66 22:10:33 -736.165549 4.7693 BFGS: 67 22:10:35 -736.966469 4.7543 BFGS: 68 22:10:37 -737.793646 4.7395 BFGS: 69 22:10:38 -738.656359 4.7209 BFGS: 70 22:10:40 -739.508455 4.7000 BFGS: 71 22:10:44 -740.487441 4.6887 BFGS: 72 22:10:45 -741.559826 4.6738 BFGS: 73 22:10:46 -742.770201 4.6692 BFGS: 74 22:10:47 -744.185531 4.6435 BFGS: 75 22:10:49 -745.623460 4.6263 BFGS: 76 22:10:50 -747.339281 4.6288 BFGS: 77 22:10:52 -749.260406 4.6354 BFGS: 78 22:10:53 -751.413887 4.6472 BFGS: 79 22:10:54 -753.865725 4.6588 BFGS: 80 22:10:54 -756.736243 4.8435 BFGS: 81 22:10:55 -760.207421 5.1134 BFGS: 82 22:10:56 -764.483801 5.4310 BFGS: 83 22:10:58 -769.750933 6.2064 BFGS: 84 22:10:58 -776.229476 7.2588 BFGS: 85 22:11:00 -783.780567 7.1176 BFGS: 86 22:11:04 -788.740569 7.7062 BFGS: 87 22:11:06 -791.790761 8.0112 BFGS: 88 22:11:07 -794.718876 8.0141 BFGS: 89 22:11:09 -797.492607 7.7814 BFGS: 90 22:11:10 -800.223177 7.2660 BFGS: 91 22:11:11 -802.853326 6.3600 BFGS: 92 22:11:11 -805.324524 6.0331 BFGS: 93 22:11:12 -807.482643 5.8650 BFGS: 94 22:11:13 -809.251812 5.6680 BFGS: 95 22:11:14 -810.675123 5.4708 BFGS: 96 22:11:14 -811.867949 5.2965 BFGS: 97 22:11:16 -812.904373 5.1375 BFGS: 98 22:11:18 -813.835773 4.9922 BFGS: 99 22:11:19 -814.696485 4.8616 BFGS: 100 22:11:21 -815.511486 4.7470 BFGS: 101 22:11:23 -816.297013 4.6464 BFGS: 102 22:11:23 -817.064112 4.5604 BFGS: 103 22:11:24 -817.820149 4.4871 BFGS: 104 22:11:26 -818.568788 4.4250 BFGS: 105 22:11:27 -819.312571 4.3760 BFGS: 106 22:11:27 -820.051887 4.3391 BFGS: 107 22:11:29 -820.786364 4.3155 BFGS: 108 22:11:29 -821.514593 4.3048 BFGS: 109 22:11:30 -822.233483 4.3070 BFGS: 110 22:11:31 -822.940596 4.3230 BFGS: 111 22:11:33 -823.631795 4.3501 BFGS: 112 22:11:35 -824.304787 4.3883 BFGS: 113 22:11:36 -824.958052 4.4359 BFGS: 114 22:11:38 -825.592673 4.4898 BFGS: 115 22:11:38 -826.211005 4.5491 BFGS: 116 22:11:39 -826.815487 4.6078 BFGS: 117 22:11:40 -827.409560 4.6671 BFGS: 118 22:11:42 -827.996400 4.7256 BFGS: 119 22:11:43 -828.577344 4.7820 BFGS: 120 22:11:44 -829.155576 4.8352 BFGS: 121 22:11:46 -829.732994 4.8880 BFGS: 122 22:11:48 -830.311730 4.9363 BFGS: 123 22:11:50 -830.893423 4.9835 BFGS: 124 22:11:53 -831.480563 5.0252 BFGS: 125 22:11:57 -832.074919 5.0638 BFGS: 126 22:11:58 -832.679345 5.0962 BFGS: 127 22:12:00 -833.296862 5.1209 BFGS: 128 22:12:02 -833.931776 5.1328 BFGS: 129 22:12:04 -834.586246 5.1276 BFGS: 130 22:12:04 -835.251807 5.1151 BFGS: 131 22:12:05 -835.918062 5.1100 BFGS: 132 22:12:07 -836.587233 5.1067 BFGS: 133 22:12:09 -837.256994 5.1107 BFGS: 134 22:12:11 -837.927459 5.1170 BFGS: 135 22:12:13 -838.599274 5.1283 BFGS: 136 22:12:15 -839.273693 5.1456 BFGS: 137 22:12:18 -839.951295 5.1646 BFGS: 138 22:12:20 -840.634055 5.1865 BFGS: 139 22:12:21 -841.323916 5.2100 BFGS: 140 22:12:24 -842.024243 5.2368 BFGS: 141 22:12:25 -842.735465 5.2656 BFGS: 142 22:12:27 -843.460675 5.2973 BFGS: 143 22:12:29 -844.204360 5.3291 BFGS: 144 22:12:30 -844.970035 5.3619 BFGS: 145 22:12:31 -845.762154 5.3992 BFGS: 146 22:12:32 -846.568744 5.4373 BFGS: 147 22:12:35 -847.389900 5.4758 BFGS: 148 22:12:36 -848.227909 5.5177 BFGS: 149 22:12:37 -849.072845 5.5637 BFGS: 150 22:12:37 -849.927551 5.6122 BFGS: 151 22:12:39 -850.816578 5.6608 BFGS: 152 22:12:40 -851.659491 5.7188 BFGS: 153 22:12:40 -852.515365 5.7759 BFGS: 154 22:12:41 -853.408968 5.8325 BFGS: 155 22:12:43 -854.341379 5.8867 BFGS: 156 22:12:44 -855.293182 5.9473 BFGS: 157 22:12:45 -856.242732 6.0032 BFGS: 158 22:12:46 -856.913360 6.0700 BFGS: 159 22:12:47 -857.779896 6.1379 BFGS: 160 22:12:48 -858.655179 6.2061 BFGS: 161 22:12:49 -859.531023 6.2767 BFGS: 162 22:12:50 -860.394641 6.3456 BFGS: 163 22:12:52 -861.266714 6.4144 BFGS: 164 22:12:54 -862.135711 6.4851 BFGS: 165 22:12:55 -863.014115 6.5562 BFGS: 166 22:12:56 -863.891334 6.6277 BFGS: 167 22:12:57 -864.783095 6.7024 BFGS: 168 22:12:58 -865.694328 6.7804 BFGS: 169 22:12:59 -866.626099 7.1003 BFGS: 170 22:12:59 -867.571075 7.4325 BFGS: 171 22:13:00 -868.496464 7.7222 BFGS: 172 22:13:01 -869.389912 7.9617 BFGS: 173 22:13:04 -870.286681 8.1684 BFGS: 174 22:13:05 -871.526229 8.4081 BFGS: 175 22:13:06 -872.916743 8.6406 BFGS: 176 22:13:07 -874.439312 8.8552 BFGS: 177 22:13:09 -876.302988 9.0771 BFGS: 178 22:13:09 -878.494124 9.2976 BFGS: 179 22:13:10 -881.147516 9.5225 BFGS: 180 22:13:12 -884.360183 9.7535 BFGS: 181 22:13:14 -888.337291 10.1914 BFGS: 182 22:13:17 -893.336264 10.7573 BFGS: 183 22:13:19 -899.706257 10.9582 BFGS: 184 22:13:19 -903.613298 11.3476 BFGS: 185 22:13:20 -904.549165 11.2573 BFGS: 186 22:13:22 -905.527624 11.2405 BFGS: 187 22:13:24 -906.540159 11.1786 BFGS: 188 22:13:25 -907.550884 11.1122 BFGS: 189 22:13:26 -908.518634 11.0051 BFGS: 190 22:13:28 -909.480140 10.9191 BFGS: 191 22:13:30 -910.429158 10.8154 BFGS: 192 22:13:32 -911.376917 10.7181 BFGS: 193 22:13:33 -912.326618 10.6100 BFGS: 194 22:13:34 -913.280031 10.4952 BFGS: 195 22:13:36 -914.241881 10.3989 BFGS: 196 22:13:37 -915.208357 10.3782 BFGS: 197 22:13:39 -916.177188 10.3528 BFGS: 198 22:13:40 -917.147923 10.3290 BFGS: 199 22:13:42 -918.118606 10.3041 BFGS: 200 22:13:44 -919.081502 10.4691 BFGS: 201 22:13:47 -920.050833 10.6612 BFGS: 202 22:13:50 -921.001877 10.8754 BFGS: 203 22:13:50 -921.976451 11.1131 BFGS: 204 22:13:52 -922.918105 11.3773 BFGS: 205 22:13:54 -923.883415 11.6522 BFGS: 206 22:13:55 -924.819705 11.9529 BFGS: 207 22:13:57 -925.788485 12.2638 BFGS: 208 22:13:58 -926.731024 12.6014 BFGS: 209 22:13:59 -927.705689 12.9440 BFGS: 210 22:14:01 -928.652421 13.3199 BFGS: 211 22:14:02 -929.640185 13.6955 BFGS: 212 22:14:03 -930.584394 14.1087 BFGS: 213 22:14:05 -931.563779 14.5082 BFGS: 214 22:14:07 -932.487028 14.9390 BFGS: 215 22:14:08 -933.432826 15.3338 BFGS: 216 22:14:10 -934.310216 15.7500 BFGS: 217 22:14:10 -935.190114 16.1069 BFGS: 218 22:14:13 -936.003633 16.4766 BFGS: 219 22:14:15 -936.811795 16.7751 BFGS: 220 22:14:17 -937.565283 17.0891 BFGS: 221 22:14:18 -938.314030 17.3327 BFGS: 222 22:14:19 -939.025409 17.6017 BFGS: 223 22:14:22 -939.733011 17.8075 BFGS: 224 22:14:26 -940.417205 18.0442 BFGS: 225 22:14:26 -941.096718 18.2273 BFGS: 226 22:14:28 -941.764180 18.4366 BFGS: 227 22:14:29 -942.427385 18.5995 BFGS: 228 22:14:31 -943.078877 18.7931 BFGS: 229 22:14:32 -943.725066 18.9403 BFGS: 230 22:14:34 -944.359784 19.1177 BFGS: 231 22:14:34 -944.989769 19.2558 BFGS: 232 22:14:36 -945.608366 19.4204 BFGS: 233 22:14:39 -946.219148 19.5560 BFGS: 234 22:14:40 -946.822781 19.7115 BFGS: 235 22:14:42 -947.420218 19.8484 BFGS: 236 22:14:44 -948.011687 20.0027 BFGS: 237 22:14:46 -948.597602 20.1429 BFGS: 238 22:14:48 -949.177550 20.2970 BFGS: 239 22:14:49 -949.754490 20.4463 BFGS: 240 22:14:50 -950.328310 20.5998 BFGS: 241 22:14:51 -950.896587 20.7587 BFGS: 242 22:14:52 -951.471234 20.9061 BFGS: 243 22:14:53 -952.038668 21.0627 BFGS: 244 22:14:54 -952.611480 21.2062 BFGS: 245 22:14:55 -953.177624 21.3582 BFGS: 246 22:14:58 -953.747684 21.4980 BFGS: 247 22:14:59 -954.312696 21.6433 BFGS: 248 22:15:01 -954.883573 21.7760 BFGS: 249 22:15:02 -955.447488 21.9155 BFGS: 250 22:15:04 -956.019378 22.0389 BFGS: 251 22:15:07 -956.582872 22.1688 BFGS: 252 22:15:08 -957.156577 22.2818 BFGS: 253 22:15:09 -957.720462 22.4014 BFGS: 254 22:15:10 -958.297686 22.4997 BFGS: 255 22:15:11 -958.863265 22.6102 BFGS: 256 22:15:12 -959.448979 22.6835 BFGS: 257 22:15:14 -960.015908 22.7914 BFGS: 258 22:15:15 -960.612469 22.8303 BFGS: 259 22:15:17 -961.183843 22.9333 BFGS: 260 22:15:18 -961.786356 22.9505 BFGS: 261 22:15:20 -962.378610 23.0193 BFGS: 262 22:15:21 -962.986950 23.0306 BFGS: 263 22:15:21 -963.600594 23.0671 BFGS: 264 22:15:22 -964.222664 23.0614 BFGS: 265 22:15:23 -964.854531 23.0704 BFGS: 266 22:15:25 -965.497316 23.0464 BFGS: 267 22:15:26 -966.144516 23.0312 BFGS: 268 22:15:29 -966.800041 22.9895 BFGS: 269 22:15:31 -967.457706 22.9521 BFGS: 270 22:15:32 -968.127285 22.8892 BFGS: 271 22:15:35 -968.794136 22.8319 BFGS: 272 22:15:36 -969.474087 22.7494 BFGS: 273 22:15:37 -970.146797 22.6749 BFGS: 274 22:15:40 -970.836420 22.5734 BFGS: 275 22:15:43 -971.513931 22.4838 BFGS: 276 22:15:44 -972.212002 22.3658 BFGS: 277 22:15:45 -972.894609 22.2622 BFGS: 278 22:15:46 -973.598524 22.1309 BFGS: 279 22:15:48 -974.288793 22.0132 BFGS: 280 22:15:51 -974.999535 21.8709 BFGS: 281 22:15:51 -975.698960 21.7410 BFGS: 282 22:15:52 -976.422137 21.5814 BFGS: 283 22:15:53 -977.131425 21.4431 BFGS: 284 22:15:55 -977.859000 21.2759 BFGS: 285 22:15:56 -978.579018 21.1289 BFGS: 286 22:15:57 -979.316646 20.9508 BFGS: 287 22:15:59 -980.047912 20.7922 BFGS: 288 22:15:59 -980.795947 20.6065 BFGS: 289 22:16:02 -981.539905 20.4418 BFGS: 290 22:16:03 -982.300864 20.2453 BFGS: 291 22:16:05 -983.058024 20.0687 BFGS: 292 22:16:07 -983.826379 19.8695 BFGS: 293 22:16:08 -984.595583 19.6808 BFGS: 294 22:16:10 -985.372347 19.4775 BFGS: 295 22:16:11 -986.146513 19.2844 BFGS: 296 22:16:12 -986.929157 19.0783 BFGS: 297 22:16:15 -987.708642 18.8858 BFGS: 298 22:16:16 -988.494615 18.6820 BFGS: 299 22:16:17 -989.274647 18.4986 BFGS: 300 22:16:19 -990.060792 18.3008 BFGS: 301 22:16:20 -990.837374 18.1288 BFGS: 302 22:16:21 -991.617127 17.9445 BFGS: 303 22:16:22 -992.380730 17.7941 BFGS: 304 22:16:23 -993.147058 17.6234 BFGS: 305 22:16:24 -993.890290 17.5005 BFGS: 306 22:16:25 -994.635274 17.3466 BFGS: 307 22:16:28 -995.356446 17.2512 BFGS: 308 22:16:29 -996.086763 17.1072 BFGS: 309 22:16:30 -996.787306 17.0408 BFGS: 310 22:16:32 -997.506830 16.9054 BFGS: 311 22:16:32 -998.191272 16.8615 BFGS: 312 22:16:34 -998.898584 16.7893 BFGS: 313 22:16:36 -999.579316 16.9589 BFGS: 314 22:16:37 -1000.278783 17.1366 BFGS: 315 22:16:38 -1000.960790 17.3058 BFGS: 316 22:16:40 -1001.653111 17.4789 BFGS: 317 22:16:41 -1002.334849 17.6458 BFGS: 318 22:16:42 -1003.022991 17.8145 BFGS: 319 22:16:44 -1003.702888 17.9778 BFGS: 320 22:16:46 -1004.388991 18.1432 BFGS: 321 22:16:48 -1005.069263 18.3039 BFGS: 322 22:16:50 -1005.753107 18.4654 BFGS: 323 22:16:52 -1006.433160 18.6207 BFGS: 324 22:16:53 -1007.114985 18.7784 BFGS: 325 22:16:55 -1007.793454 18.9318 BFGS: 326 22:16:55 -1008.473953 19.0860 BFGS: 327 22:16:58 -1009.151350 19.2352 BFGS: 328 22:17:00 -1009.828581 19.3874 BFGS: 329 22:17:02 -1010.503846 19.5322 BFGS: 330 22:17:04 -1011.179786 19.6781 BFGS: 331 22:17:06 -1011.855018 19.8187 BFGS: 332 22:17:08 -1012.523132 19.9571 BFGS: 333 22:17:10 -1013.197503 20.0944 BFGS: 334 22:17:11 -1013.865152 20.2287 BFGS: 335 22:17:13 -1014.536027 20.3608 BFGS: 336 22:17:15 -1015.202491 20.4900 BFGS: 337 22:17:16 -1015.870385 20.6164 BFGS: 338 22:17:17 -1016.534674 20.7399 BFGS: 339 22:17:18 -1017.199237 20.8602 BFGS: 340 22:17:20 -1017.860954 20.9777 BFGS: 341 22:17:21 -1018.521686 21.0913 BFGS: 342 22:17:22 -1019.180554 21.2019 BFGS: 343 22:17:24 -1019.838140 21.3108 BFGS: 344 22:17:28 -1020.493022 21.4133 BFGS: 345 22:17:31 -1021.145967 21.5128 BFGS: 346 22:17:32 -1021.799907 21.6092 BFGS: 347 22:17:35 -1022.449235 21.7010 BFGS: 348 22:17:36 -1023.099492 21.7892 BFGS: 349 22:17:38 -1023.745661 21.8729 BFGS: 350 22:17:40 -1024.392345 21.9526 BFGS: 351 22:17:41 -1025.036104 22.0279 BFGS: 352 22:17:42 -1025.679035 22.0990 BFGS: 353 22:17:43 -1026.319727 22.1663 BFGS: 354 22:17:45 -1026.959191 22.2289 BFGS: 355 22:17:46 -1027.597294 22.2880 BFGS: 356 22:17:47 -1028.234262 22.3423 BFGS: 357 22:17:48 -1028.867384 22.3930 BFGS: 358 22:17:49 -1029.501412 22.4400 BFGS: 359 22:17:51 -1030.133841 22.4829 BFGS: 360 22:17:52 -1030.767023 22.5217 BFGS: 361 22:17:53 -1031.397593 22.5568 BFGS: 362 22:17:56 -1032.028673 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-1513.781193 11.5115 BFGS: 1017 22:31:27 -1514.395696 11.2295 BFGS: 1018 22:31:28 -1515.020526 10.9401 BFGS: 1019 22:31:29 -1515.707492 10.5498 BFGS: 1020 22:31:29 -1516.517316 10.0458 BFGS: 1021 22:31:31 -1517.626015 9.2794 BFGS: 1022 22:31:32 -1518.818735 8.5418 BFGS: 1023 22:31:32 -1520.043810 9.5248 BFGS: 1024 22:31:34 -1521.296010 10.8240 BFGS: 1025 22:31:34 -1522.542627 11.8716 BFGS: 1026 22:31:35 -1523.734355 12.9235 BFGS: 1027 22:31:37 -1524.860678 13.3817 BFGS: 1028 22:31:37 -1525.842291 13.0668 BFGS: 1029 22:31:38 -1526.879410 11.6740 BFGS: 1030 22:31:39 -1527.867513 10.3709 BFGS: 1031 22:31:39 -1528.632847 9.1212 BFGS: 1032 22:31:40 -1529.267272 8.3704 BFGS: 1033 22:31:41 -1529.821015 7.4976 BFGS: 1034 22:31:42 -1530.317474 7.0415 BFGS: 1035 22:31:43 -1530.771468 6.3246 BFGS: 1036 22:31:44 -1531.191508 6.0473 BFGS: 1037 22:31:45 -1531.586834 5.3941 BFGS: 1038 22:31:47 -1531.963851 5.2284 BFGS: 1039 22:31:49 -1532.333980 4.8240 BFGS: 1040 22:31:49 -1532.701126 4.9672 BFGS: 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-1570.983406 1.2184 BFGS: 1691 22:42:47 -1570.983524 1.2183 BFGS: 1692 22:42:48 -1570.983642 1.2182 BFGS: 1693 22:42:49 -1570.983760 1.2181 BFGS: 1694 22:42:50 -1570.983878 1.2181 BFGS: 1695 22:42:52 -1570.983996 1.2180 BFGS: 1696 22:42:52 -1570.984114 1.2179 BFGS: 1697 22:42:53 -1570.984232 1.2178 BFGS: 1698 22:42:54 -1570.984350 1.2177 BFGS: 1699 22:42:55 -1570.984467 1.2176 BFGS: 1700 22:42:56 -1570.984585 1.2175 BFGS: 1701 22:42:57 -1570.984703 1.2174 BFGS: 1702 22:42:58 -1570.984820 1.2173 BFGS: 1703 22:42:59 -1570.984938 1.2172 BFGS: 1704 22:43:00 -1570.985056 1.2171 BFGS: 1705 22:43:01 -1570.985173 1.2170 BFGS: 1706 22:43:02 -1570.985291 1.2169 BFGS: 1707 22:43:02 -1570.985409 1.2168 BFGS: 1708 22:43:03 -1570.985526 1.2167 BFGS: 1709 22:43:04 -1570.985644 1.2166 BFGS: 1710 22:43:05 -1570.985761 1.2165 BFGS: 1711 22:43:06 -1570.985879 1.2164 BFGS: 1712 22:43:07 -1570.985996 1.2163 BFGS: 1713 22:43:08 -1570.986114 1.2162 BFGS: 1714 22:43:11 -1570.986231 1.2161 BFGS: 1715 22:43:12 -1570.986348 1.2160 BFGS: 1716 22:43:14 -1570.986466 1.2159 BFGS: 1717 22:43:14 -1570.986583 1.2159 BFGS: 1718 22:43:15 -1570.986700 1.2158 BFGS: 1719 22:43:16 -1570.986817 1.2157 BFGS: 1720 22:43:17 -1570.986935 1.2156 BFGS: 1721 22:43:18 -1570.987052 1.2155 BFGS: 1722 22:43:19 -1570.987169 1.2154 BFGS: 1723 22:43:20 -1570.987286 1.2153 BFGS: 1724 22:43:21 -1570.987403 1.2152 BFGS: 1725 22:43:23 -1570.987520 1.2151 BFGS: 1726 22:43:24 -1570.987637 1.2150 BFGS: 1727 22:43:26 -1570.987754 1.2149 BFGS: 1728 22:43:26 -1570.987871 1.2148 BFGS: 1729 22:43:27 -1570.987988 1.2147 BFGS: 1730 22:43:29 -1570.988105 1.2146 BFGS: 1731 22:43:30 -1570.988222 1.2145 BFGS: 1732 22:43:30 -1570.988339 1.2144 BFGS: 1733 22:43:32 -1570.988456 1.2143 BFGS: 1734 22:43:33 -1570.988573 1.2142 BFGS: 1735 22:43:34 -1570.988690 1.2141 BFGS: 1736 22:43:35 -1570.988807 1.2141 BFGS: 1737 22:43:36 -1570.988924 1.2140 BFGS: 1738 22:43:36 -1570.989041 1.2139 BFGS: 1739 22:43:37 -1570.989158 1.2138 BFGS: 1740 22:43:38 -1570.989275 1.2137 BFGS: 1741 22:43:40 -1570.989392 1.2136 BFGS: 1742 22:43:41 -1570.989509 1.2135 BFGS: 1743 22:43:42 -1570.989625 1.2134 BFGS: 1744 22:43:42 -1570.989742 1.2133 BFGS: 1745 22:43:44 -1570.989859 1.2132 BFGS: 1746 22:43:45 -1570.989976 1.2131 BFGS: 1747 22:43:45 -1570.990092 1.2130 BFGS: 1748 22:43:47 -1570.990209 1.2129 BFGS: 1749 22:43:47 -1570.990326 1.2128 BFGS: 1750 22:43:48 -1570.990442 1.2127 BFGS: 1751 22:43:49 -1570.990559 1.2126 BFGS: 1752 22:43:49 -1570.990676 1.2125 BFGS: 1753 22:43:50 -1570.990792 1.2124 BFGS: 1754 22:43:51 -1570.990909 1.2124 BFGS: 1755 22:43:53 -1570.991026 1.2123 BFGS: 1756 22:43:54 -1570.991142 1.2122 BFGS: 1757 22:43:55 -1570.991259 1.2121 BFGS: 1758 22:43:55 -1570.991376 1.2120 BFGS: 1759 22:43:56 -1570.991492 1.2119 BFGS: 1760 22:43:57 -1570.991609 1.2118 BFGS: 1761 22:43:57 -1570.991726 1.2117 BFGS: 1762 22:43:58 -1570.991842 1.2116 BFGS: 1763 22:44:00 -1570.991959 1.2115 BFGS: 1764 22:44:01 -1570.992076 1.2114 BFGS: 1765 22:44:02 -1570.992192 1.2113 BFGS: 1766 22:44:02 -1570.992309 1.2112 BFGS: 1767 22:44:02 -1570.992425 1.2111 BFGS: 1768 22:44:04 -1570.992542 1.2110 BFGS: 1769 22:44:06 -1570.992658 1.2109 BFGS: 1770 22:44:06 -1570.992775 1.2108 BFGS: 1771 22:44:07 -1570.992891 1.2108 BFGS: 1772 22:44:08 -1570.993008 1.2107 BFGS: 1773 22:44:09 -1570.993124 1.2106 BFGS: 1774 22:44:10 -1570.993240 1.2105 BFGS: 1775 22:44:10 -1570.993357 1.2104 BFGS: 1776 22:44:11 -1570.993473 1.2103 BFGS: 1777 22:44:12 -1570.993589 1.2102 BFGS: 1778 22:44:14 -1570.993706 1.2101 BFGS: 1779 22:44:15 -1570.993822 1.2100 BFGS: 1780 22:44:17 -1570.993938 1.2099 BFGS: 1781 22:44:18 -1570.994054 1.2098 BFGS: 1782 22:44:21 -1570.994170 1.2097 BFGS: 1783 22:44:22 -1570.994286 1.2097 BFGS: 1784 22:44:24 -1570.994402 1.2096 BFGS: 1785 22:44:24 -1570.994518 1.2095 BFGS: 1786 22:44:25 -1570.994634 1.2094 BFGS: 1787 22:44:26 -1570.994750 1.2093 BFGS: 1788 22:44:28 -1570.994866 1.2092 BFGS: 1789 22:44:30 -1570.994982 1.2091 BFGS: 1790 22:44:31 -1570.995098 1.2090 BFGS: 1791 22:44:32 -1570.995214 1.2089 BFGS: 1792 22:44:32 -1570.995330 1.2088 BFGS: 1793 22:44:33 -1570.995446 1.2087 BFGS: 1794 22:44:34 -1570.995562 1.2086 BFGS: 1795 22:44:34 -1570.995678 1.2085 BFGS: 1796 22:44:35 -1570.995794 1.2084 BFGS: 1797 22:44:36 -1570.995909 1.2083 BFGS: 1798 22:44:37 -1570.996025 1.2082 BFGS: 1799 22:44:37 -1570.996141 1.2082 BFGS: 1800 22:44:38 -1570.996257 1.2081 BFGS: 1801 22:44:39 -1570.996372 1.2080 BFGS: 1802 22:44:40 -1570.996488 1.2079 BFGS: 1803 22:44:40 -1570.996603 1.2078 BFGS: 1804 22:44:41 -1570.996719 1.2077 BFGS: 1805 22:44:42 -1570.996835 1.2076 BFGS: 1806 22:44:42 -1570.996950 1.2075 BFGS: 1807 22:44:42 -1570.997066 1.2074 BFGS: 1808 22:44:43 -1570.997181 1.2073 BFGS: 1809 22:44:44 -1570.997297 1.2072 BFGS: 1810 22:44:45 -1570.997412 1.2071 BFGS: 1811 22:44:46 -1570.997528 1.2070 BFGS: 1812 22:44:46 -1570.997643 1.2069 BFGS: 1813 22:44:47 -1570.997759 1.2068 BFGS: 1814 22:44:48 -1570.997874 1.2067 BFGS: 1815 22:44:49 -1570.997989 1.2067 BFGS: 1816 22:44:50 -1570.998105 1.2066 BFGS: 1817 22:44:50 -1570.998220 1.2065 BFGS: 1818 22:44:51 -1570.998336 1.2064 BFGS: 1819 22:44:52 -1570.998451 1.2063 BFGS: 1820 22:44:53 -1570.998567 1.2062 BFGS: 1821 22:44:54 -1570.998682 1.2061 BFGS: 1822 22:44:55 -1570.998797 1.2060 BFGS: 1823 22:44:55 -1570.998913 1.2059 BFGS: 1824 22:44:56 -1570.999028 1.2058 BFGS: 1825 22:44:57 -1570.999144 1.2057 BFGS: 1826 22:44:58 -1570.999259 1.2056 BFGS: 1827 22:44:59 -1570.999374 1.2055 BFGS: 1828 22:45:00 -1570.999489 1.2054 BFGS: 1829 22:45:01 -1570.999605 1.2053 BFGS: 1830 22:45:03 -1570.999720 1.2052 BFGS: 1831 22:45:04 -1570.999835 1.2052 BFGS: 1832 22:45:06 -1570.999951 1.2051 BFGS: 1833 22:45:08 -1571.000066 1.2050 BFGS: 1834 22:45:10 -1571.000181 1.2049 BFGS: 1835 22:45:11 -1571.000296 1.2048 BFGS: 1836 22:45:12 -1571.000412 1.2047 BFGS: 1837 22:45:12 -1571.000527 1.2046 BFGS: 1838 22:45:13 -1571.000642 1.2045 BFGS: 1839 22:45:14 -1571.000757 1.2044 BFGS: 1840 22:45:16 -1571.000873 1.2043 BFGS: 1841 22:45:18 -1571.000988 1.2042 BFGS: 1842 22:45:20 -1571.001103 1.2041 BFGS: 1843 22:45:21 -1571.001218 1.2040 BFGS: 1844 22:45:22 -1571.001333 1.2039 BFGS: 1845 22:45:23 -1571.001449 1.2038 BFGS: 1846 22:45:24 -1571.001564 1.2038 BFGS: 1847 22:45:25 -1571.001679 1.2037 BFGS: 1848 22:45:25 -1571.001794 1.2036 BFGS: 1849 22:45:26 -1571.001909 1.2035 BFGS: 1850 22:45:26 -1571.002024 1.2034 BFGS: 1851 22:45:27 -1571.002139 1.2033 BFGS: 1852 22:45:29 -1571.002254 1.2032 BFGS: 1853 22:45:31 -1571.002369 1.2031 BFGS: 1854 22:45:32 -1571.002484 1.2030 BFGS: 1855 22:45:34 -1571.002599 1.2029 BFGS: 1856 22:45:36 -1571.002714 1.2028 BFGS: 1857 22:45:36 -1571.002829 1.2027 BFGS: 1858 22:45:37 -1571.002944 1.2026 BFGS: 1859 22:45:38 -1571.003059 1.2025 BFGS: 1860 22:45:38 -1571.003174 1.2024 BFGS: 1861 22:45:40 -1571.003289 1.2024 BFGS: 1862 22:45:41 -1571.003404 1.2023 BFGS: 1863 22:45:42 -1571.003519 1.2022 BFGS: 1864 22:45:44 -1571.003633 1.2021 BFGS: 1865 22:45:45 -1571.003748 1.2020 BFGS: 1866 22:45:48 -1571.003863 1.2019 BFGS: 1867 22:45:49 -1571.003978 1.2018 BFGS: 1868 22:45:49 -1571.004092 1.2017 BFGS: 1869 22:45:51 -1571.004207 1.2016 BFGS: 1870 22:45:52 -1571.004322 1.2015 BFGS: 1871 22:45:53 -1571.004437 1.2014 BFGS: 1872 22:45:53 -1571.004551 1.2013 BFGS: 1873 22:45:54 -1571.004666 1.2012 BFGS: 1874 22:45:54 -1571.004781 1.2011 BFGS: 1875 22:45:56 -1571.004895 1.2010 BFGS: 1876 22:45:56 -1571.005010 1.2010 BFGS: 1877 22:45:57 -1571.005125 1.2009 BFGS: 1878 22:45:57 -1571.005240 1.2008 BFGS: 1879 22:45:59 -1571.005354 1.2007 BFGS: 1880 22:46:00 -1571.005469 1.2006 BFGS: 1881 22:46:02 -1571.005584 1.2005 BFGS: 1882 22:46:02 -1571.005698 1.2004 BFGS: 1883 22:46:03 -1571.005813 1.2003 BFGS: 1884 22:46:04 -1571.005928 1.2002 BFGS: 1885 22:46:05 -1571.006042 1.2001 BFGS: 1886 22:46:06 -1571.006157 1.2000 BFGS: 1887 22:46:07 -1571.006271 1.1999 BFGS: 1888 22:46:09 -1571.006386 1.1998 BFGS: 1889 22:46:11 -1571.006501 1.1997 BFGS: 1890 22:46:11 -1571.006615 1.1996 BFGS: 1891 22:46:13 -1571.006730 1.1996 BFGS: 1892 22:46:14 -1571.006845 1.1995 BFGS: 1893 22:46:15 -1571.006959 1.1994 BFGS: 1894 22:46:16 -1571.007074 1.1993 BFGS: 1895 22:46:17 -1571.007188 1.1992 BFGS: 1896 22:46:17 -1571.007303 1.1991 BFGS: 1897 22:46:18 -1571.007417 1.1990 BFGS: 1898 22:46:19 -1571.007532 1.1989 BFGS: 1899 22:46:20 -1571.007646 1.1988 BFGS: 1900 22:46:21 -1571.007760 1.1987 BFGS: 1901 22:46:22 -1571.007875 1.1986 BFGS: 1902 22:46:23 -1571.007989 1.1985 BFGS: 1903 22:46:24 -1571.008103 1.1984 BFGS: 1904 22:46:25 -1571.008218 1.1983 BFGS: 1905 22:46:27 -1571.008332 1.1982 BFGS: 1906 22:46:28 -1571.008446 1.1982 BFGS: 1907 22:46:29 -1571.008561 1.1981 BFGS: 1908 22:46:30 -1571.008675 1.1980 BFGS: 1909 22:46:30 -1571.008789 1.1979 BFGS: 1910 22:46:30 -1571.008903 1.1978 BFGS: 1911 22:46:30 -1571.009017 1.1977 BFGS: 1912 22:46:31 -1571.009132 1.1976 BFGS: 1913 22:46:31 -1571.009246 1.1975 BFGS: 1914 22:46:33 -1571.009360 1.1974 BFGS: 1915 22:46:34 -1571.009474 1.1973 BFGS: 1916 22:46:35 -1571.009589 1.1972 BFGS: 1917 22:46:36 -1571.009703 1.1971 BFGS: 1918 22:46:36 -1571.009817 1.1970 BFGS: 1919 22:46:37 -1571.009931 1.1969 BFGS: 1920 22:46:38 -1571.010045 1.1968 BFGS: 1921 22:46:39 -1571.010159 1.1967 BFGS: 1922 22:46:40 -1571.010274 1.1967 BFGS: 1923 22:46:41 -1571.010388 1.1966 BFGS: 1924 22:46:42 -1571.010502 1.1965 BFGS: 1925 22:46:43 -1571.010616 1.1964 BFGS: 1926 22:46:44 -1571.010730 1.1963 BFGS: 1927 22:46:45 -1571.010844 1.1962 BFGS: 1928 22:46:46 -1571.010958 1.1961 BFGS: 1929 22:46:47 -1571.011072 1.1960 BFGS: 1930 22:46:48 -1571.011186 1.1959 BFGS: 1931 22:46:49 -1571.011300 1.1958 BFGS: 1932 22:46:51 -1571.011414 1.1957 BFGS: 1933 22:46:51 -1571.011528 1.1956 BFGS: 1934 22:46:53 -1571.011642 1.1955 BFGS: 1935 22:46:54 -1571.011756 1.1954 BFGS: 1936 22:46:55 -1571.011870 1.1953 BFGS: 1937 22:46:56 -1571.011984 1.1953 BFGS: 1938 22:46:57 -1571.012098 1.1952 BFGS: 1939 22:46:58 -1571.012212 1.1951 BFGS: 1940 22:46:59 -1571.012325 1.1950 BFGS: 1941 22:46:59 -1571.012439 1.1949 BFGS: 1942 22:46:59 -1571.012553 1.1948 BFGS: 1943 22:46:59 -1571.012667 1.1947 BFGS: 1944 22:46:59 -1571.012781 1.1946 BFGS: 1945 22:46:59 -1571.012895 1.1945 BFGS: 1946 22:47:00 -1571.013008 1.1944 BFGS: 1947 22:47:00 -1571.013122 1.1943 BFGS: 1948 22:47:01 -1571.013236 1.1942 BFGS: 1949 22:47:02 -1571.013349 1.1941 BFGS: 1950 22:47:04 -1571.013463 1.1940 BFGS: 1951 22:47:05 -1571.013577 1.1939 BFGS: 1952 22:47:06 -1571.013691 1.1938 BFGS: 1953 22:47:07 -1571.013804 1.1938 BFGS: 1954 22:47:08 -1571.013918 1.1937 BFGS: 1955 22:47:09 -1571.014032 1.1936 BFGS: 1956 22:47:10 -1571.014145 1.1935 BFGS: 1957 22:47:10 -1571.014259 1.1934 BFGS: 1958 22:47:11 -1571.014373 1.1932 BFGS: 1959 22:47:12 -1571.014486 1.1931 BFGS: 1960 22:47:13 -1571.014600 1.1930 BFGS: 1961 22:47:14 -1571.014714 1.1929 BFGS: 1962 22:47:16 -1571.014827 1.1928 BFGS: 1963 22:47:20 -1571.014941 1.1926 BFGS: 1964 22:47:21 -1571.015055 1.1925 BFGS: 1965 22:47:22 -1571.015168 1.1924 BFGS: 1966 22:47:23 -1571.015282 1.1923 BFGS: 1967 22:47:24 -1571.015395 1.1922 BFGS: 1968 22:47:26 -1571.015509 1.1921 BFGS: 1969 22:47:26 -1571.015622 1.1920 BFGS: 1970 22:47:27 -1571.015736 1.1918 BFGS: 1971 22:47:28 -1571.015849 1.1917 BFGS: 1972 22:47:29 -1571.015963 1.1916 BFGS: 1973 22:47:30 -1571.016077 1.1915 BFGS: 1974 22:47:30 -1571.016190 1.1914 BFGS: 1975 22:47:32 -1571.016303 1.1912 BFGS: 1976 22:47:34 -1571.016417 1.1911 BFGS: 1977 22:47:35 -1571.016530 1.1910 BFGS: 1978 22:47:36 -1571.016644 1.1909 BFGS: 1979 22:47:37 -1571.016757 1.1908 BFGS: 1980 22:47:38 -1571.016870 1.1906 BFGS: 1981 22:47:40 -1571.016983 1.1905 BFGS: 1982 22:47:41 -1571.017097 1.1904 BFGS: 1983 22:47:42 -1571.017210 1.1903 BFGS: 1984 22:47:44 -1571.017323 1.1902 BFGS: 1985 22:47:44 -1571.017436 1.1900 BFGS: 1986 22:47:45 -1571.017549 1.1899 BFGS: 1987 22:47:46 -1571.017662 1.1898 BFGS: 1988 22:47:47 -1571.017775 1.1897 BFGS: 1989 22:47:48 -1571.017888 1.1896 BFGS: 1990 22:47:49 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-1571.768502 0.9406 BFGS: 9791 00:35:24 -1571.768728 0.9400 BFGS: 9792 00:35:24 -1571.768940 0.9393 BFGS: 9793 00:35:25 -1571.769138 0.9386 BFGS: 9794 00:35:25 -1571.769318 0.9378 BFGS: 9795 00:35:26 -1571.769482 0.9370 BFGS: 9796 00:35:26 -1571.769629 0.9362 BFGS: 9797 00:35:27 -1571.769765 0.9357 BFGS: 9798 00:35:27 -1571.769890 0.9347 BFGS: 9799 00:35:28 -1571.770019 0.9336 BFGS: 9800 00:35:28 -1571.770109 0.9326 BFGS: 9801 00:35:28 -1571.770233 0.9312 BFGS: 9802 00:35:28 -1571.770317 0.9298 BFGS: 9803 00:35:29 -1571.770511 0.9270 BFGS: 9804 00:35:29 -1571.770671 0.9228 BFGS: 9805 00:35:29 -1571.770813 0.9211 BFGS: 9806 00:35:29 -1571.770951 0.9197 BFGS: 9807 00:35:30 -1571.771074 0.9188 BFGS: 9808 00:35:30 -1571.771183 0.9180 BFGS: 9809 00:35:31 -1571.771281 0.9174 BFGS: 9810 00:35:31 -1571.771368 0.9169 BFGS: 9811 00:35:32 -1571.771443 0.9165 BFGS: 9812 00:35:33 -1571.771506 0.9161 BFGS: 9813 00:35:33 -1571.771564 0.9152 BFGS: 9814 00:35:34 -1571.771607 0.9150 BFGS: 9815 00:35:34 -1571.771643 0.9147 BFGS: 9816 00:35:35 -1571.771664 0.9144 BFGS: 9817 00:35:35 -1571.771678 0.9137 BFGS: 9818 00:35:36 -1571.771687 0.9140 BFGS: 9819 00:35:37 -1571.771738 0.9146 BFGS: 9820 00:35:38 -1571.771781 0.9152 BFGS: 9821 00:35:38 -1571.771821 0.9157 BFGS: 9822 00:35:39 -1571.771862 0.9161 BFGS: 9823 00:35:40 -1571.771901 0.9165 BFGS: 9824 00:35:40 -1571.771941 0.9169 BFGS: 9825 00:35:41 -1571.771981 0.9174 BFGS: 9826 00:35:41 -1571.772020 0.9178 BFGS: 9827 00:35:42 -1571.772060 0.9181 BFGS: 9828 00:35:42 -1571.772100 0.9185 BFGS: 9829 00:35:42 -1571.772141 0.9188 BFGS: 9830 00:35:43 -1571.772181 0.9192 BFGS: 9831 00:35:43 -1571.772222 0.9195 BFGS: 9832 00:35:44 -1571.772263 0.9198 BFGS: 9833 00:35:44 -1571.772303 0.9201 BFGS: 9834 00:35:45 -1571.772344 0.9204 BFGS: 9835 00:35:45 -1571.772385 0.9207 BFGS: 9836 00:35:46 -1571.772426 0.9209 BFGS: 9837 00:35:46 -1571.772467 0.9212 BFGS: 9838 00:35:46 -1571.772508 0.9214 BFGS: 9839 00:35:47 -1571.772550 0.9217 BFGS: 9840 00:35:47 -1571.772591 0.9219 BFGS: 9841 00:35:48 -1571.772633 0.9221 BFGS: 9842 00:35:48 -1571.772675 0.9224 BFGS: 9843 00:35:48 -1571.772717 0.9226 BFGS: 9844 00:35:49 -1571.772759 0.9228 BFGS: 9845 00:35:49 -1571.772801 0.9230 BFGS: 9846 00:35:49 -1571.772844 0.9232 BFGS: 9847 00:35:50 -1571.772886 0.9234 BFGS: 9848 00:35:50 -1571.772928 0.9236 BFGS: 9849 00:35:50 -1571.772970 0.9237 BFGS: 9850 00:35:51 -1571.773012 0.9239 BFGS: 9851 00:35:51 -1571.773054 0.9241 BFGS: 9852 00:35:52 -1571.773096 0.9242 BFGS: 9853 00:35:52 -1571.773139 0.9244 BFGS: 9854 00:35:52 -1571.773181 0.9245 BFGS: 9855 00:35:53 -1571.773224 0.9247 BFGS: 9856 00:35:53 -1571.773267 0.9248 BFGS: 9857 00:35:53 -1571.773310 0.9250 BFGS: 9858 00:36:04 -1571.773352 0.9251 BFGS: 9859 00:36:04 -1571.773395 0.9252 BFGS: 9860 00:36:05 -1571.773437 0.9254 BFGS: 9861 00:36:06 -1571.773480 0.9255 BFGS: 9862 00:36:06 -1571.773523 0.9256 BFGS: 9863 00:36:06 -1571.773565 0.9257 BFGS: 9864 00:36:06 -1571.773607 0.9258 BFGS: 9865 00:36:07 -1571.773650 0.9259 BFGS: 9866 00:36:07 -1571.773692 0.9260 BFGS: 9867 00:36:08 -1571.773735 0.9262 BFGS: 9868 00:36:09 -1571.773779 0.9263 BFGS: 9869 00:36:09 -1571.773821 0.9264 BFGS: 9870 00:36:09 -1571.773864 0.9265 BFGS: 9871 00:36:10 -1571.773908 0.9266 BFGS: 9872 00:36:10 -1571.773950 0.9267 BFGS: 9873 00:36:10 -1571.773993 0.9268 BFGS: 9874 00:36:11 -1571.774036 0.9268 BFGS: 9875 00:36:11 -1571.774079 0.9269 BFGS: 9876 00:36:11 -1571.774122 0.9270 BFGS: 9877 00:36:11 -1571.774165 0.9271 BFGS: 9878 00:36:12 -1571.774207 0.9272 BFGS: 9879 00:36:12 -1571.774251 0.9272 BFGS: 9880 00:36:12 -1571.774294 0.9273 BFGS: 9881 00:36:12 -1571.774337 0.9274 BFGS: 9882 00:36:13 -1571.774380 0.9275 BFGS: 9883 00:36:14 -1571.774423 0.9275 BFGS: 9884 00:36:14 -1571.774466 0.9276 BFGS: 9885 00:36:15 -1571.774509 0.9277 BFGS: 9886 00:36:15 -1571.774552 0.9277 BFGS: 9887 00:36:15 -1571.774595 0.9278 BFGS: 9888 00:36:16 -1571.774638 0.9278 BFGS: 9889 00:36:16 -1571.774681 0.9279 BFGS: 9890 00:36:17 -1571.774723 0.9280 BFGS: 9891 00:36:17 -1571.774766 0.9280 BFGS: 9892 00:36:18 -1571.774809 0.9281 BFGS: 9893 00:36:18 -1571.774851 0.9281 BFGS: 9894 00:36:19 -1571.774894 0.9281 BFGS: 9895 00:36:19 -1571.774936 0.9282 BFGS: 9896 00:36:21 -1571.774979 0.9282 BFGS: 9897 00:36:22 -1571.775021 0.9283 BFGS: 9898 00:36:23 -1571.775064 0.9283 BFGS: 9899 00:36:25 -1571.775106 0.9284 BFGS: 9900 00:36:25 -1571.775148 0.9284 BFGS: 9901 00:36:26 -1571.775192 0.9284 BFGS: 9902 00:36:28 -1571.775234 0.9285 BFGS: 9903 00:36:29 -1571.775277 0.9285 BFGS: 9904 00:36:30 -1571.775319 0.9286 BFGS: 9905 00:36:31 -1571.775362 0.9286 BFGS: 9906 00:36:31 -1571.775404 0.9286 BFGS: 9907 00:36:32 -1571.775446 0.9287 BFGS: 9908 00:36:33 -1571.775488 0.9287 BFGS: 9909 00:36:34 -1571.775530 0.9287 BFGS: 9910 00:36:34 -1571.775572 0.9288 BFGS: 9911 00:36:36 -1571.775615 0.9288 BFGS: 9912 00:36:36 -1571.775657 0.9288 BFGS: 9913 00:36:38 -1571.775699 0.9288 BFGS: 9914 00:36:38 -1571.775742 0.9289 BFGS: 9915 00:36:39 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-1571.777814 0.9294 BFGS: 9966 00:36:57 -1571.777853 0.9294 BFGS: 9967 00:36:57 -1571.777892 0.9294 BFGS: 9968 00:36:57 -1571.777932 0.9294 BFGS: 9969 00:36:57 -1571.777971 0.9294 BFGS: 9970 00:36:58 -1571.778010 0.9294 BFGS: 9971 00:36:58 -1571.778049 0.9294 BFGS: 9972 00:36:58 -1571.778088 0.9294 BFGS: 9973 00:36:58 -1571.778126 0.9294 BFGS: 9974 00:36:59 -1571.778165 0.9294 BFGS: 9975 00:36:59 -1571.778204 0.9294 BFGS: 9976 00:36:59 -1571.778242 0.9294 BFGS: 9977 00:37:00 -1571.778281 0.9294 BFGS: 9978 00:37:00 -1571.778319 0.9294 BFGS: 9979 00:37:00 -1571.778358 0.9294 BFGS: 9980 00:37:00 -1571.778396 0.9294 BFGS: 9981 00:37:01 -1571.778435 0.9294 BFGS: 9982 00:37:01 -1571.778473 0.9294 BFGS: 9983 00:37:02 -1571.778511 0.9293 BFGS: 9984 00:37:02 -1571.778549 0.9293 BFGS: 9985 00:37:03 -1571.778587 0.9293 BFGS: 9986 00:37:03 -1571.778625 0.9293 BFGS: 9987 00:37:03 -1571.778663 0.9293 BFGS: 9988 00:37:04 -1571.778700 0.9293 BFGS: 9989 00:37:05 -1571.778738 0.9293 BFGS: 9990 00:37:05 -1571.778775 0.9293 BFGS: 9991 00:37:06 -1571.778813 0.9293 BFGS: 9992 00:37:06 -1571.778850 0.9293 BFGS: 9993 00:37:07 -1571.778887 0.9293 BFGS: 9994 00:37:08 -1571.778925 0.9293 BFGS: 9995 00:37:09 -1571.778962 0.9293 BFGS: 9996 00:37:09 -1571.778999 0.9292 BFGS: 9997 00:37:09 -1571.779036 0.9292 BFGS: 9998 00:37:10 -1571.779074 0.9292 BFGS: 9999 00:37:10 -1571.779111 0.9292 BFGS: 10000 00:37:11 -1571.779147 0.9292 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.789344347761732 eV/Angstrom Maximum stress component: 0.08797449997438714 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.18037040e-26 6.38988047e-01 1.38209925e-01] [0.00000000e+00 3.61011953e-01 6.38209925e-01] [5.00000000e-01 1.38988047e-01 1.38209925e-01] [5.00000000e-01 8.61011953e-01 6.38209925e-01] [4.13344947e-25 8.85720106e-02 3.88909898e-01] [0.00000000e+00 9.11427989e-01 8.88909898e-01] [5.00000000e-01 5.88572011e-01 3.88909898e-01] [5.00000000e-01 4.11427989e-01 8.88909898e-01] [2.63933581e-01 4.03408021e-02 3.52265735e-01] [7.36066419e-01 9.59659198e-01 8.52265735e-01] [2.63933581e-01 9.59659198e-01 8.52265735e-01] [7.36066419e-01 4.03408021e-02 3.52265735e-01] [7.63933581e-01 5.40340802e-01 3.52265735e-01] [2.36066419e-01 4.59659198e-01 8.52265735e-01] [7.63933581e-01 4.59659198e-01 8.52265735e-01] [2.36066419e-01 5.40340802e-01 3.52265735e-01] [6.97470399e-01 7.65427395e-01 4.72631545e-01] [3.02529601e-01 2.34572605e-01 9.72631545e-01] [6.97470399e-01 2.34572605e-01 9.72631545e-01] [3.02529601e-01 7.65427395e-01 4.72631545e-01] [1.97470399e-01 2.65427395e-01 4.72631545e-01] [8.02529601e-01 7.34572605e-01 9.72631545e-01] [1.97470399e-01 7.34572605e-01 9.72631545e-01] [8.02529601e-01 2.65427395e-01 4.72631545e-01] [1.60861504e-35 3.79685905e-01 8.87326420e-04] [0.00000000e+00 6.20314095e-01 5.00887326e-01] [5.00000000e-01 8.79685905e-01 8.87326420e-04] [5.00000000e-01 1.20314095e-01 5.00887326e-01] [1.55735245e-01 2.87994762e-01 2.25622835e-01] [8.44264755e-01 7.12005238e-01 7.25622835e-01] [1.55735245e-01 7.12005238e-01 7.25622835e-01] [8.44264755e-01 2.87994762e-01 2.25622835e-01] [6.55735245e-01 7.87994762e-01 2.25622835e-01] [3.44264755e-01 2.12005238e-01 7.25622835e-01] [6.55735245e-01 2.12005238e-01 7.25622835e-01] [3.44264755e-01 7.87994762e-01 2.25622835e-01] [3.40837036e-01 4.98023682e-01 1.08129239e-01] [6.59162964e-01 5.01976318e-01 6.08129239e-01] [3.40837036e-01 5.01976318e-01 6.08129239e-01] [6.59162964e-01 4.98023682e-01 1.08129239e-01] [8.40837036e-01 9.98023682e-01 1.08129239e-01] [1.59162964e-01 1.97631750e-03 6.08129239e-01] [8.40837036e-01 1.97631750e-03 6.08129239e-01] [1.59162964e-01 9.98023682e-01 1.08129239e-01] [0.00000000e+00 7.74471497e-01 3.41267460e-01] [1.73854765e-37 2.25528503e-01 8.41267460e-01] [5.00000000e-01 2.74471497e-01 3.41267460e-01] [5.00000000e-01 7.25528503e-01 8.41267460e-01] [0.00000000e+00 3.37066845e-01 4.63962349e-01] [1.67350161e-35 6.62933155e-01 9.63962349e-01] [5.00000000e-01 8.37066845e-01 4.63962349e-01] [5.00000000e-01 1.62933155e-01 9.63962349e-01] [2.39042428e-36 8.78250506e-01 4.24927520e-01] [0.00000000e+00 1.21749494e-01 9.24927520e-01] [5.00000000e-01 3.78250506e-01 4.24927520e-01] [5.00000000e-01 6.21749494e-01 9.24927520e-01] [6.56249377e-36 2.03863507e-01 5.27032359e-01] [0.00000000e+00 7.96136493e-01 2.70323595e-02] [5.00000000e-01 7.03863507e-01 5.27032359e-01] [5.00000000e-01 2.96136493e-01 2.70323595e-02] [4.24253391e-01 4.06411125e-01 3.21088431e-01] [5.75746609e-01 5.93588875e-01 8.21088431e-01] [4.24253391e-01 5.93588875e-01 8.21088431e-01] [5.75746609e-01 4.06411125e-01 3.21088431e-01] [9.24253391e-01 9.06411125e-01 3.21088431e-01] [7.57466092e-02 9.35888753e-02 8.21088431e-01] [9.24253391e-01 9.35888753e-02 8.21088431e-01] [7.57466092e-02 9.06411125e-01 3.21088431e-01] [4.24102210e-01 7.05936943e-01 7.41244401e-01] [5.75897790e-01 2.94063057e-01 2.41244401e-01] [4.24102210e-01 2.94063057e-01 2.41244401e-01] [5.75897790e-01 7.05936943e-01 7.41244401e-01] [9.24102210e-01 2.05936943e-01 7.41244401e-01] [7.58977899e-02 7.94063057e-01 2.41244401e-01] [9.24102210e-01 7.94063057e-01 2.41244401e-01] [7.58977899e-02 2.05936943e-01 7.41244401e-01] [8.53959435e-01 8.92995222e-01 4.24641049e-01] [1.46040565e-01 1.07004778e-01 9.24641049e-01] [8.53959435e-01 1.07004778e-01 9.24641049e-01] [1.46040565e-01 8.92995222e-01 4.24641049e-01] [3.53959435e-01 3.92995222e-01 4.24641049e-01] [6.46040565e-01 6.07004778e-01 9.24641049e-01] [3.53959435e-01 6.07004778e-01 9.24641049e-01] [6.46040565e-01 3.92995222e-01 4.24641049e-01] [3.52591448e-01 2.72665704e-01 3.49992600e-01] [6.47408552e-01 7.27334296e-01 8.49992600e-01] [3.52591448e-01 7.27334296e-01 8.49992600e-01] [6.47408552e-01 2.72665704e-01 3.49992600e-01] [8.52591448e-01 7.72665704e-01 3.49992600e-01] [1.47408552e-01 2.27334296e-01 8.49992600e-01] [8.52591448e-01 2.27334296e-01 8.49992600e-01] [1.47408552e-01 7.72665704e-01 3.49992600e-01] [5.75166428e-01 1.56249083e-01 2.94215954e-01] [4.24833572e-01 8.43750917e-01 7.94215954e-01] [5.75166428e-01 8.43750917e-01 7.94215954e-01] [4.24833572e-01 1.56249083e-01 2.94215954e-01] [7.51664281e-02 6.56249083e-01 2.94215954e-01] [9.24833572e-01 3.43750917e-01 7.94215954e-01] [7.51664281e-02 3.43750917e-01 7.94215954e-01] [9.24833572e-01 6.56249083e-01 2.94215954e-01]] cellpar = Cell([8.668412546277095, 8.434466419329786, 11.00251280408329]) forces = [[ 0.00000000e+00 7.89344348e-01 4.60075494e-01] [-4.37642993e-28 -7.89344348e-01 4.60075494e-01] [ 0.00000000e+00 7.89344348e-01 4.60075494e-01] [-8.75285986e-28 -7.89344348e-01 4.60075494e-01] [-1.09410748e-28 -1.64005288e-02 8.56005833e-02] [ 1.09410748e-28 1.64005288e-02 8.56005833e-02] [ 0.00000000e+00 -1.64005288e-02 8.56005833e-02] [ 4.37642993e-28 1.64005288e-02 8.56005833e-02] [ 8.57452216e-02 1.62082392e-01 1.17902433e-01] [-8.57452216e-02 -1.62082392e-01 1.17902433e-01] [ 8.57452216e-02 -1.62082392e-01 1.17902433e-01] [-8.57452216e-02 1.62082392e-01 1.17902433e-01] [ 8.57452216e-02 1.62082392e-01 1.17902433e-01] [-8.57452216e-02 -1.62082392e-01 1.17902433e-01] [ 8.57452216e-02 -1.62082392e-01 1.17902433e-01] [-8.57452216e-02 1.62082392e-01 1.17902433e-01] [ 2.64471346e-01 2.22080078e-01 -3.21181255e-01] [-2.64471346e-01 -2.22080078e-01 -3.21181255e-01] [ 2.64471346e-01 -2.22080078e-01 -3.21181255e-01] [-2.64471346e-01 2.22080078e-01 -3.21181255e-01] [ 2.64471346e-01 2.22080078e-01 -3.21181255e-01] [-2.64471346e-01 -2.22080078e-01 -3.21181255e-01] [ 2.64471346e-01 -2.22080078e-01 -3.21181255e-01] [-2.64471346e-01 2.22080078e-01 -3.21181255e-01] [ 0.00000000e+00 2.69512239e-02 9.90648158e-02] [ 0.00000000e+00 -2.69512239e-02 9.90648158e-02] [ 0.00000000e+00 2.69512239e-02 9.90648158e-02] [ 0.00000000e+00 -2.69512239e-02 9.90648158e-02] [-7.79766080e-02 -1.22789676e-01 3.02773697e-02] [ 7.79766080e-02 1.22789676e-01 3.02773697e-02] [-7.79766080e-02 1.22789676e-01 3.02773697e-02] [ 7.79766080e-02 -1.22789676e-01 3.02773697e-02] [-7.79766080e-02 -1.22789676e-01 3.02773697e-02] [ 7.79766080e-02 1.22789676e-01 3.02773697e-02] [-7.79766080e-02 1.22789676e-01 3.02773697e-02] [ 7.79766080e-02 -1.22789676e-01 3.02773697e-02] [ 2.39332689e-02 2.52251082e-02 5.31686973e-02] [-2.39332689e-02 -2.52251082e-02 5.31686973e-02] [ 2.39332689e-02 -2.52251082e-02 5.31686973e-02] [-2.39332689e-02 2.52251082e-02 5.31686973e-02] [ 2.39332689e-02 2.52251082e-02 5.31686973e-02] [-2.39332689e-02 -2.52251082e-02 5.31686973e-02] [ 2.39332689e-02 -2.52251082e-02 5.31686973e-02] [-2.39332689e-02 2.52251082e-02 5.31686973e-02] [ 0.00000000e+00 3.46940679e-01 4.87438569e-01] [ 0.00000000e+00 -3.46940679e-01 4.87438569e-01] [-4.37642993e-28 3.46940679e-01 4.87438569e-01] [ 4.37642993e-28 -3.46940679e-01 4.87438569e-01] [-2.18821497e-28 2.94659111e-01 -5.25437967e-01] [ 1.09410748e-28 -2.94659111e-01 -5.25437967e-01] [-2.18821497e-28 2.94659111e-01 -5.25437967e-01] [ 8.88962330e-29 -2.94659111e-01 -5.25437967e-01] [ 1.75057197e-27 -3.21135523e-01 -3.53307591e-01] [-2.18821497e-27 3.21135523e-01 -3.53307591e-01] [ 1.31292898e-27 -3.21135523e-01 -3.53307591e-01] [-1.75057197e-27 3.21135523e-01 -3.53307591e-01] [ 1.09410748e-28 2.00469209e-02 4.81066490e-01] [ 4.37642993e-28 -2.00469209e-02 4.81066490e-01] [-2.18821497e-28 2.00469209e-02 4.81066490e-01] [ 2.18821497e-28 -2.00469209e-02 4.81066490e-01] [-1.01533289e-01 2.01543763e-01 2.90248116e-01] [ 1.01533289e-01 -2.01543763e-01 2.90248116e-01] [-1.01533289e-01 -2.01543763e-01 2.90248116e-01] [ 1.01533289e-01 2.01543763e-01 2.90248116e-01] [-1.01533289e-01 2.01543763e-01 2.90248116e-01] [ 1.01533289e-01 -2.01543763e-01 2.90248116e-01] [-1.01533289e-01 -2.01543763e-01 2.90248116e-01] [ 1.01533289e-01 2.01543763e-01 2.90248116e-01] [-3.52204696e-01 -2.73114726e-01 -3.68367275e-01] [ 3.52204696e-01 2.73114726e-01 -3.68367275e-01] [-3.52204696e-01 2.73114726e-01 -3.68367275e-01] [ 3.52204696e-01 -2.73114726e-01 -3.68367275e-01] [-3.52204696e-01 -2.73114726e-01 -3.68367275e-01] [ 3.52204696e-01 2.73114726e-01 -3.68367275e-01] [-3.52204696e-01 2.73114726e-01 -3.68367275e-01] [ 3.52204696e-01 -2.73114726e-01 -3.68367275e-01] [ 1.43548991e-01 -2.65502042e-01 -2.48800989e-01] [-1.43548991e-01 2.65502042e-01 -2.48800989e-01] [ 1.43548991e-01 2.65502042e-01 -2.48800989e-01] [-1.43548991e-01 -2.65502042e-01 -2.48800989e-01] [ 1.43548991e-01 -2.65502042e-01 -2.48800989e-01] [-1.43548991e-01 2.65502042e-01 -2.48800989e-01] [ 1.43548991e-01 2.65502042e-01 -2.48800989e-01] [-1.43548991e-01 -2.65502042e-01 -2.48800989e-01] [ 1.57185128e-01 -1.26316587e-01 1.59156914e-01] [-1.57185128e-01 1.26316587e-01 1.59156914e-01] [ 1.57185128e-01 1.26316587e-01 1.59156914e-01] [-1.57185128e-01 -1.26316587e-01 1.59156914e-01] [ 1.57185128e-01 -1.26316587e-01 1.59156914e-01] [-1.57185128e-01 1.26316587e-01 1.59156914e-01] [ 1.57185128e-01 1.26316587e-01 1.59156914e-01] [-1.57185128e-01 -1.26316587e-01 1.59156914e-01] [ 1.25022990e-01 -1.30514819e-01 -7.96542080e-02] [-1.25022990e-01 1.30514819e-01 -7.96542080e-02] [ 1.25022990e-01 1.30514819e-01 -7.96542080e-02] [-1.25022990e-01 -1.30514819e-01 -7.96542080e-02] [ 1.25022990e-01 -1.30514819e-01 -7.96542080e-02] [-1.25022990e-01 1.30514819e-01 -7.96542080e-02] [ 1.25022990e-01 1.30514819e-01 -7.96542080e-02] [-1.25022990e-01 -1.30514819e-01 -7.96542080e-02]] stress = [-0.0879745 0.02825449 -0.06515312 0. 0. 0. ] energy per atom = -15.71779147392343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0