element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A12B2C9D_mP48_4_12a_2a_9a_a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4731', '0.51968518', '0.5551246', '101.8916', '0.99339737', '0.33927096', '0.82292948', '0.79333704', '0.077401739', '0.19132194', '0.73056725', '0.077539031', '0.39860341', '0.64127654', '0.19513078', '0.68471424', '0.50368894', '0.25964119', '0.65072419', '0.62642868', '0.51774989', '0.53825627', '0.68561312', '0.76208189', '0.53006643', '0.62761533', '0.95199332', '0.070158043', '0.6316394', '0.88405612', '0.83812901', '0.84527186', '0.47453561', '0.94307208', '0.84021232', '0.71691896', '0.044847582', '0.0065361765', '0.72250266', '0.79407596', '0.6154886', '0.46900179', '0.069558155', '0.86430252', '0.49757302', '0.43136228', '0.7364068', '0.99087355', '0.66252039', '0.8967514', '0.98077705', '0.052186413', '0.95438295', '0.8202791', '0.68896497', '0.91676356', '0.27158828', '0.73609353', '0.72489948', '0.13798367', '0.25013358', '0.58474125', '0.32194573', '0.69842541', '0.65328364', '0.6282652', '0.43895216', '0.58468605', '0.85776716', '0.94997128', '0.81570776', '0.55637898', '0.054999692', '0.87339608', '0.014344299', '0.79211511'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.17707052 0.33927096 0.99339737] [0.80867806 0.07740174 0.79333704] [0.60139659 0.07753903 0.73056725] [0.31528576 0.19513078 0.64127654] [0.34927581 0.25964119 0.50368894] [0.46174373 0.51774989 0.62642868] [0.46993357 0.76208189 0.68561312] [0.92984196 0.95199332 0.62761533] [0.16187099 0.88405612 0.6316394 ] [0.05692792 0.47453561 0.84527186] [0.95515242 0.71691896 0.84021232] [0.20592404 0.72250266 0.00653618] [0.93044185 0.46900179 0.6154886 ] [0.56863772 0.49757302 0.86430252] [0.33747961 0.99087355 0.7364068 ] [0.94781359 0.98077705 0.8967514 ] [0.31103503 0.8202791 0.95438295] [0.26390647 0.27158828 0.91676356] [0.74986642 0.13798367 0.72489948] [0.30157459 0.32194573 0.58474125] [0.56104784 0.6282652 0.65328364] [0.05002872 0.85776716 0.58468605] [0.94500031 0.55637898 0.81570776] [0.20788489 0.0143443 0.87339608]] spacegroup = 4 cell = [[6.369, 0, 0], [0, 5.9624, 0], [2.3641553185828, 0, 11.226878160897]] ========================================= Step Time Energy fmax BFGS: 0 13:21:50 -231.794956 35.4524 BFGS: 1 13:21:51 -240.562747 15.1030 BFGS: 2 13:21:51 -242.768929 16.6936 BFGS: 3 13:21:52 -244.586736 9.0849 BFGS: 4 13:21:52 -246.383840 8.1940 BFGS: 5 13:21:52 -248.304884 8.1866 BFGS: 6 13:21:53 -249.790252 8.2523 BFGS: 7 13:21:53 -251.397727 8.1738 BFGS: 8 13:21:53 -252.352447 13.7923 BFGS: 9 13:21:54 -254.603433 12.1295 BFGS: 10 13:21:54 -257.266478 12.2289 BFGS: 11 13:21:54 -259.039418 8.7800 BFGS: 12 13:21:55 -259.870897 10.9771 BFGS: 13 13:21:55 -261.189560 10.7869 BFGS: 14 13:21:56 -262.473750 10.3512 BFGS: 15 13:21:56 -263.751218 10.2810 BFGS: 16 13:21:56 -264.996165 12.1225 BFGS: 17 13:21:57 -266.073744 14.9354 BFGS: 18 13:21:57 -267.196477 16.1756 BFGS: 19 13:21:57 -268.598242 15.3030 BFGS: 20 13:21:58 -269.991231 14.2081 BFGS: 21 13:21:58 -271.295422 13.5658 BFGS: 22 13:21:58 -272.563883 13.9546 BFGS: 23 13:21:59 -273.869922 13.5441 BFGS: 24 13:21:59 -275.172384 12.9984 BFGS: 25 13:21:59 -276.471226 12.7535 BFGS: 26 13:22:00 -277.780536 12.9662 BFGS: 27 13:22:00 -279.092479 13.6691 BFGS: 28 13:22:01 -280.409933 14.4729 BFGS: 29 13:22:01 -281.790896 15.3738 BFGS: 30 13:22:01 -283.247971 16.0517 BFGS: 31 13:22:02 -284.756541 15.9854 BFGS: 32 13:22:02 -286.210572 13.1163 BFGS: 33 13:22:02 -287.720114 10.5760 BFGS: 34 13:22:03 -288.998469 9.5022 BFGS: 35 13:22:03 -290.313911 9.2345 BFGS: 36 13:22:04 -291.642348 8.9842 BFGS: 37 13:22:04 -292.973513 10.3386 BFGS: 38 13:22:04 -294.319522 12.2920 BFGS: 39 13:22:05 -295.672239 13.9458 BFGS: 40 13:22:05 -297.007238 15.3337 BFGS: 41 13:22:05 -298.411536 16.3109 BFGS: 42 13:22:06 -299.727918 17.3619 BFGS: 43 13:22:06 -301.104592 17.9575 BFGS: 44 13:22:06 -302.408422 18.6595 BFGS: 45 13:22:07 -303.706815 18.5157 BFGS: 46 13:22:07 -305.009123 18.0340 BFGS: 47 13:22:08 -306.309235 17.0865 BFGS: 48 13:22:08 -307.609710 16.0601 BFGS: 49 13:22:08 -308.851635 15.7428 BFGS: 50 13:22:08 -310.247926 15.8899 BFGS: 51 13:22:09 -311.577498 17.2335 BFGS: 52 13:22:09 -312.948964 18.1870 BFGS: 53 13:22:10 -314.298217 19.1145 BFGS: 54 13:22:10 -315.655016 19.6232 BFGS: 55 13:22:10 -316.989122 20.0836 BFGS: 56 13:22:11 -318.272000 20.1116 BFGS: 57 13:22:11 -319.490414 20.1131 BFGS: 58 13:22:11 -320.671578 19.8689 BFGS: 59 13:22:12 -321.857676 19.7621 BFGS: 60 13:22:12 -323.030995 19.8733 BFGS: 61 13:22:13 -324.118112 19.2723 BFGS: 62 13:22:13 -325.397816 18.8473 BFGS: 63 13:22:13 -326.659863 18.7099 BFGS: 64 13:22:14 -327.905809 18.8592 BFGS: 65 13:22:14 -329.075230 18.9765 BFGS: 66 13:22:14 -330.546059 19.1413 BFGS: 67 13:22:15 -331.800222 19.1315 BFGS: 68 13:22:15 -333.131810 19.1879 BFGS: 69 13:22:15 -334.401199 19.2829 BFGS: 70 13:22:16 -335.681931 19.4756 BFGS: 71 13:22:16 -336.964435 19.8162 BFGS: 72 13:22:16 -338.262060 20.2620 BFGS: 73 13:22:17 -339.575658 20.7501 BFGS: 74 13:22:17 -340.892870 21.1997 BFGS: 75 13:22:18 -342.183643 21.5411 BFGS: 76 13:22:18 -343.453659 21.7758 BFGS: 77 13:22:18 -344.706467 21.9441 BFGS: 78 13:22:19 -345.959768 22.0606 BFGS: 79 13:22:19 -347.206221 22.1062 BFGS: 80 13:22:20 -348.454483 22.0749 BFGS: 81 13:22:20 -349.823393 23.7172 BFGS: 82 13:22:20 -351.312152 25.3785 BFGS: 83 13:22:21 -352.911220 26.6885 BFGS: 84 13:22:21 -354.639659 27.8072 BFGS: 85 13:22:21 -356.490263 28.5499 BFGS: 86 13:22:22 -358.464743 29.1315 BFGS: 87 13:22:22 -360.446790 29.5059 BFGS: 88 13:22:23 -362.407178 29.7651 BFGS: 89 13:22:23 -364.331788 30.1066 BFGS: 90 13:22:24 -366.149816 30.0211 BFGS: 91 13:22:24 -368.041147 30.1112 BFGS: 92 13:22:24 -369.799335 29.7122 BFGS: 93 13:22:25 -371.468271 29.2177 BFGS: 94 13:22:25 -372.973845 28.5481 BFGS: 95 13:22:26 -374.377498 28.0176 BFGS: 96 13:22:26 -375.719354 27.3348 BFGS: 97 13:22:27 -377.020811 26.7791 BFGS: 98 13:22:27 -378.405539 26.1928 BFGS: 99 13:22:28 -379.867764 24.9547 BFGS: 100 13:22:28 -381.220191 24.6173 BFGS: 101 13:22:29 -382.798001 23.5194 BFGS: 102 13:22:29 -384.238469 22.6348 BFGS: 103 13:22:30 -385.663088 22.1047 BFGS: 104 13:22:30 -387.117987 22.3825 BFGS: 105 13:22:30 -388.642015 22.6319 BFGS: 106 13:22:31 -390.233249 23.6083 BFGS: 107 13:22:31 -391.892081 25.2940 BFGS: 108 13:22:32 -393.238786 25.5738 BFGS: 109 13:22:32 -394.622678 26.0633 BFGS: 110 13:22:33 -395.988912 26.3588 BFGS: 111 13:22:33 -397.384699 26.5125 BFGS: 112 13:22:34 -398.808765 26.1807 BFGS: 113 13:22:34 -400.265354 27.2380 BFGS: 114 13:22:35 -401.728134 29.5389 BFGS: 115 13:22:35 -403.108922 30.4288 BFGS: 116 13:22:35 -404.446271 31.6664 BFGS: 117 13:22:35 -405.701509 32.7014 BFGS: 118 13:22:35 -406.913965 33.3732 BFGS: 119 13:22:35 -408.109778 33.9777 BFGS: 120 13:22:35 -409.473084 34.5319 BFGS: 121 13:22:36 -410.719757 35.0280 BFGS: 122 13:22:36 -412.032901 35.4704 BFGS: 123 13:22:36 -413.409490 36.3250 BFGS: 124 13:22:37 -414.710135 37.5397 BFGS: 125 13:22:37 -416.142984 38.2466 BFGS: 126 13:22:37 -417.566365 39.6462 BFGS: 127 13:22:38 -419.371408 40.1563 BFGS: 128 13:22:38 -420.952542 40.7340 BFGS: 129 13:22:38 -422.424006 40.4844 BFGS: 130 13:22:38 -423.911017 40.1795 BFGS: 131 13:22:39 -425.308574 39.9810 BFGS: 132 13:22:39 -426.654305 39.7745 BFGS: 133 13:22:40 -428.001108 39.4739 BFGS: 134 13:22:40 -429.389406 39.0246 BFGS: 135 13:22:40 -430.742956 38.4619 BFGS: 136 13:22:41 -432.090630 37.7558 BFGS: 137 13:22:41 -433.405896 37.1649 BFGS: 138 13:22:42 -434.713750 36.5206 BFGS: 139 13:22:42 -436.004003 35.9495 BFGS: 140 13:22:43 -437.286115 35.3827 BFGS: 141 13:22:43 -438.559549 34.8422 BFGS: 142 13:22:44 -439.829690 34.3066 BFGS: 143 13:22:44 -441.103579 33.7894 BFGS: 144 13:22:44 -442.377628 33.2616 BFGS: 145 13:22:44 -443.654551 32.7373 BFGS: 146 13:22:45 -444.934712 32.1986 BFGS: 147 13:22:45 -446.219450 31.6708 BFGS: 148 13:22:46 -447.508134 31.3250 BFGS: 149 13:22:46 -448.799664 31.6452 BFGS: 150 13:22:47 -450.094601 31.9086 BFGS: 151 13:22:47 -451.387892 32.2437 BFGS: 152 13:22:48 -452.690941 32.5018 BFGS: 153 13:22:48 -453.989263 32.8650 BFGS: 154 13:22:48 -455.285831 33.0127 BFGS: 155 13:22:49 -456.563290 33.3830 BFGS: 156 13:22:49 -457.831720 33.2944 BFGS: 157 13:22:49 -459.061244 33.6243 BFGS: 158 13:22:50 -460.272038 33.2385 BFGS: 159 13:22:50 -461.440712 33.4796 BFGS: 160 13:22:51 -462.599506 32.9926 BFGS: 161 13:22:51 -463.728589 33.0963 BFGS: 162 13:22:51 -464.860181 32.7369 BFGS: 163 13:22:52 -465.973256 32.7002 BFGS: 164 13:22:52 -467.096128 32.4978 BFGS: 165 13:22:52 -468.201827 32.3368 BFGS: 166 13:22:53 -469.321399 32.2295 BFGS: 167 13:22:53 -470.432213 32.0051 BFGS: 168 13:22:53 -471.547837 31.8447 BFGS: 169 13:22:54 -472.664321 31.6205 BFGS: 170 13:22:54 -473.783274 31.3806 BFGS: 171 13:22:54 -474.899295 31.1045 BFGS: 172 13:22:55 -476.022715 30.8104 BFGS: 173 13:22:55 -477.140699 30.4289 BFGS: 174 13:22:55 -478.270562 30.1034 BFGS: 175 13:22:56 -479.383566 29.6161 BFGS: 176 13:22:56 -480.509725 29.2613 BFGS: 177 13:22:56 -481.623944 28.7822 BFGS: 178 13:22:57 -482.741661 28.3827 BFGS: 179 13:22:57 -483.857447 28.2295 BFGS: 180 13:22:57 -484.967877 28.2857 BFGS: 181 13:22:57 -486.084096 28.3486 BFGS: 182 13:22:58 -487.193268 28.4060 BFGS: 183 13:22:58 -488.308584 28.4706 BFGS: 184 13:22:58 -489.420778 28.5351 BFGS: 185 13:22:59 -490.533330 28.5971 BFGS: 186 13:22:59 -491.648654 28.6600 BFGS: 187 13:23:00 -492.775464 28.7089 BFGS: 188 13:23:00 -493.909360 28.7491 BFGS: 189 13:23:00 -495.049375 28.7831 BFGS: 190 13:23:01 -496.188462 28.7959 BFGS: 191 13:23:01 -497.344900 28.8212 BFGS: 192 13:23:02 -498.508324 28.8581 BFGS: 193 13:23:02 -499.702869 28.8422 BFGS: 194 13:23:03 -500.952678 28.8382 BFGS: 195 13:23:03 -502.358788 28.8806 BFGS: 196 13:23:03 -503.742927 28.8973 BFGS: 197 13:23:04 -505.064981 28.8601 BFGS: 198 13:23:04 -506.341117 28.7492 BFGS: 199 13:23:05 -507.610975 28.6246 BFGS: 200 13:23:05 -508.866698 28.4713 BFGS: 201 13:23:05 -510.115939 28.2990 BFGS: 202 13:23:06 -511.367270 28.1200 BFGS: 203 13:23:06 -512.616775 27.9391 BFGS: 204 13:23:06 -513.850985 27.7330 BFGS: 205 13:23:07 -515.075529 27.5269 BFGS: 206 13:23:07 -516.280820 27.4729 BFGS: 207 13:23:07 -517.486933 28.7886 BFGS: 208 13:23:08 -518.675228 29.3356 BFGS: 209 13:23:08 -519.862250 30.3365 BFGS: 210 13:23:09 -521.034189 31.0237 BFGS: 211 13:23:09 -522.205751 31.8355 BFGS: 212 13:23:09 -523.368599 32.5110 BFGS: 213 13:23:10 -524.542544 33.2232 BFGS: 214 13:23:10 -525.721345 33.9329 BFGS: 215 13:23:10 -526.926914 34.6239 BFGS: 216 13:23:11 -528.158708 35.7168 BFGS: 217 13:23:11 -529.462445 36.5144 BFGS: 218 13:23:12 -530.843054 37.6828 BFGS: 219 13:23:12 -532.345729 38.4473 BFGS: 220 13:23:13 -533.892761 39.3143 BFGS: 221 13:23:13 -535.554861 40.0594 BFGS: 222 13:23:13 -537.234872 40.4331 BFGS: 223 13:23:14 -538.887261 40.5744 BFGS: 224 13:23:14 -541.047853 40.9200 BFGS: 225 13:23:15 -542.897047 41.1392 BFGS: 226 13:23:15 -544.802592 41.1796 BFGS: 227 13:23:15 -546.774578 41.3337 BFGS: 228 13:23:16 -548.800166 41.4292 BFGS: 229 13:23:16 -550.895087 41.3674 BFGS: 230 13:23:16 -553.064632 41.0031 BFGS: 231 13:23:16 -555.239786 40.3601 BFGS: 232 13:23:17 -557.382780 39.8072 BFGS: 233 13:23:17 -559.548447 45.5886 BFGS: 234 13:23:18 -561.748644 51.8887 BFGS: 235 13:23:18 -564.160962 57.3373 BFGS: 236 13:23:19 -566.102688 60.2677 BFGS: 237 13:23:19 -568.288781 63.8708 BFGS: 238 13:23:19 -570.452060 67.3971 BFGS: 239 13:23:20 -572.557011 70.6844 BFGS: 240 13:23:20 -574.665615 73.7663 BFGS: 241 13:23:20 -576.731464 76.9772 BFGS: 242 13:23:21 -578.958365 77.3660 BFGS: 243 13:23:21 -581.301665 79.6861 BFGS: 244 13:23:22 -583.808929 78.2495 BFGS: 245 13:23:22 -586.428663 77.9411 BFGS: 246 13:23:23 -589.187478 75.8470 BFGS: 247 13:23:23 -591.879362 73.7275 BFGS: 248 13:23:24 -594.838528 70.4614 BFGS: 249 13:23:24 -597.451937 67.3813 BFGS: 250 13:23:25 -600.375925 63.8040 BFGS: 251 13:23:25 -603.279491 60.1800 BFGS: 252 13:23:26 -606.129004 56.6983 BFGS: 253 13:23:26 -609.119277 52.7668 BFGS: 254 13:23:27 -612.036875 49.7580 BFGS: 255 13:23:27 -615.139245 48.6923 BFGS: 256 13:23:27 -618.231239 46.5116 BFGS: 257 13:23:28 -621.335591 44.6041 BFGS: 258 13:23:28 -624.475799 42.0296 BFGS: 259 13:23:29 -627.661463 38.6221 BFGS: 260 13:23:29 -630.940163 34.1651 BFGS: 261 13:23:29 -634.353829 28.9524 BFGS: 262 13:23:30 -637.897431 25.8139 BFGS: 263 13:23:30 -641.399936 26.2684 BFGS: 264 13:23:30 -644.522523 26.5731 BFGS: 265 13:23:31 -647.432741 27.7620 BFGS: 266 13:23:31 -650.250060 28.4228 BFGS: 267 13:23:31 -653.128934 29.2490 BFGS: 268 13:23:32 -655.830917 30.4078 BFGS: 269 13:23:32 -658.205010 30.2387 BFGS: 270 13:23:33 -660.955268 29.7687 BFGS: 271 13:23:33 -663.599766 29.7225 BFGS: 272 13:23:33 -666.386174 27.4692 BFGS: 273 13:23:34 -669.071496 26.6485 BFGS: 274 13:23:35 -671.855381 26.0482 BFGS: 275 13:23:35 -674.429796 25.0319 BFGS: 276 13:23:36 -676.885657 24.6195 BFGS: 277 13:23:36 -679.207772 24.4257 BFGS: 278 13:23:37 -681.445474 24.2191 BFGS: 279 13:23:37 -683.605875 24.3418 BFGS: 280 13:23:38 -685.758239 24.4108 BFGS: 281 13:23:38 -687.838217 24.5080 BFGS: 282 13:23:38 -689.995773 24.9106 BFGS: 283 13:23:39 -692.169988 24.8181 BFGS: 284 13:23:39 -694.448808 25.1469 BFGS: 285 13:23:40 -696.764507 25.3011 BFGS: 286 13:23:40 -699.077415 25.5247 BFGS: 287 13:23:40 -701.410914 25.8817 BFGS: 288 13:23:41 -703.742708 26.2127 BFGS: 289 13:23:41 -706.077978 26.5676 BFGS: 290 13:23:42 -708.412220 26.8992 BFGS: 291 13:23:43 -710.748176 27.1979 BFGS: 292 13:23:43 -713.072824 27.4266 BFGS: 293 13:23:43 -715.386006 27.5385 BFGS: 294 13:23:43 -717.641261 27.4965 BFGS: 295 13:23:43 -719.791872 27.2148 BFGS: 296 13:23:44 -721.808622 26.8513 BFGS: 297 13:23:45 -723.700230 26.3201 BFGS: 298 13:23:45 -725.525579 25.9891 BFGS: 299 13:23:46 -727.271272 25.5251 BFGS: 300 13:23:47 -729.005167 25.2670 BFGS: 301 13:23:47 -730.714038 24.9536 BFGS: 302 13:23:48 -732.402816 24.7216 BFGS: 303 13:23:48 -734.087540 24.5150 BFGS: 304 13:23:49 -735.765576 24.3282 BFGS: 305 13:23:49 -737.474504 24.1507 BFGS: 306 13:23:50 -739.202970 23.9581 BFGS: 307 13:23:51 -741.075005 24.3338 BFGS: 308 13:23:51 -742.971329 24.4665 BFGS: 309 13:23:52 -745.073336 24.4063 BFGS: 310 13:23:52 -747.162809 23.5101 BFGS: 311 13:23:53 -749.469653 22.5864 BFGS: 312 13:23:53 -751.659034 21.8764 BFGS: 313 13:23:54 -753.881483 22.2643 BFGS: 314 13:23:54 -755.901559 22.2510 BFGS: 315 13:23:55 -757.664355 22.5813 BFGS: 316 13:23:55 -759.345974 22.0520 BFGS: 317 13:23:56 -760.816303 22.0501 BFGS: 318 13:23:57 -762.273202 21.6112 BFGS: 319 13:23:57 -763.621750 21.3462 BFGS: 320 13:23:58 -764.942493 21.1100 BFGS: 321 13:23:58 -766.223254 20.8238 BFGS: 322 13:23:59 -767.485971 20.6670 BFGS: 323 13:24:00 -768.730842 20.4550 BFGS: 324 13:24:00 -769.970298 20.2895 BFGS: 325 13:24:01 -771.204213 20.1709 BFGS: 326 13:24:02 -772.442806 19.9897 BFGS: 327 13:24:03 -773.686490 19.9172 BFGS: 328 13:24:03 -774.938941 19.7294 BFGS: 329 13:24:04 -776.205658 19.6938 BFGS: 330 13:24:04 -777.484889 19.5158 BFGS: 331 13:24:05 -778.790920 19.4881 BFGS: 332 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10.3438 BFGS: 686 13:26:26 -1045.048191 10.3222 BFGS: 687 13:26:26 -1045.158973 10.2951 BFGS: 688 13:26:27 -1045.270022 10.2707 BFGS: 689 13:26:27 -1045.381017 10.2355 BFGS: 690 13:26:27 -1045.492405 10.2034 BFGS: 691 13:26:28 -1045.603864 10.1612 BFGS: 692 13:26:28 -1045.715359 10.1217 BFGS: 693 13:26:29 -1045.826997 10.0722 BFGS: 694 13:26:29 -1045.939080 10.0254 BFGS: 695 13:26:30 -1046.050822 9.9695 BFGS: 696 13:26:30 -1046.163284 9.9159 BFGS: 697 13:26:30 -1046.275661 9.8522 BFGS: 698 13:26:31 -1046.388726 9.7919 BFGS: 699 13:26:31 -1046.501409 9.7228 BFGS: 700 13:26:31 -1046.614979 9.6534 BFGS: 701 13:26:32 -1046.728043 9.5769 BFGS: 702 13:26:32 -1046.842368 9.4981 BFGS: 703 13:26:32 -1046.955995 9.4145 BFGS: 704 13:26:33 -1047.071194 9.3282 BFGS: 705 13:26:33 -1047.185422 9.3030 BFGS: 706 13:26:33 -1047.300987 9.3013 BFGS: 707 13:26:34 -1047.416287 9.2961 BFGS: 708 13:26:34 -1047.532986 9.2922 BFGS: 709 13:26:35 -1047.648988 9.2782 BFGS: 710 13:26:35 -1047.766518 9.2646 BFGS: 711 13:26:35 -1047.884133 9.2445 BFGS: 712 13:26:36 -1048.002435 9.2238 BFGS: 713 13:26:36 -1048.120823 9.1956 BFGS: 714 13:26:36 -1048.240395 9.1709 BFGS: 715 13:26:37 -1048.360030 9.1361 BFGS: 716 13:26:37 -1048.480554 9.1033 BFGS: 717 13:26:37 -1048.601543 9.0612 BFGS: 718 13:26:38 -1048.723336 9.0233 BFGS: 719 13:26:38 -1048.845399 8.9759 BFGS: 720 13:26:39 -1048.968101 8.9331 BFGS: 721 13:26:39 -1049.091463 8.8782 BFGS: 722 13:26:39 -1049.215391 8.8290 BFGS: 723 13:26:40 -1049.339296 8.7688 BFGS: 724 13:26:40 -1049.463464 8.7151 BFGS: 725 13:26:40 -1049.588149 8.6491 BFGS: 726 13:26:41 -1049.713093 8.5900 BFGS: 727 13:26:41 -1049.838267 8.5192 BFGS: 728 13:26:41 -1049.963559 8.4559 BFGS: 729 13:26:42 -1050.089013 8.3831 BFGS: 730 13:26:42 -1050.213917 8.3172 BFGS: 731 13:26:43 -1050.338650 8.2434 BFGS: 732 13:26:43 -1050.463345 8.1732 BFGS: 733 13:26:44 -1050.587496 8.1006 BFGS: 734 13:26:44 -1050.711083 8.0290 BFGS: 735 13:26:44 -1050.834310 7.9570 BFGS: 736 13:26:45 -1050.957290 7.8829 BFGS: 737 13:26:45 -1051.079758 7.8147 BFGS: 738 13:26:46 -1051.201828 7.7396 BFGS: 739 13:26:46 -1051.323202 7.6763 BFGS: 740 13:26:47 -1051.444038 7.5996 BFGS: 741 13:26:47 -1051.564020 7.5435 BFGS: 742 13:26:47 -1051.684029 7.4673 BFGS: 743 13:26:48 -1051.803161 7.4151 BFGS: 744 13:26:48 -1051.922329 7.3393 BFGS: 745 13:26:48 -1052.040591 7.2930 BFGS: 746 13:26:49 -1052.159232 7.2204 BFGS: 747 13:26:49 -1052.276900 7.1808 BFGS: 748 13:26:50 -1052.394741 7.1134 BFGS: 749 13:26:50 -1052.512389 7.0758 BFGS: 750 13:26:50 -1052.630340 7.0419 BFGS: 751 13:26:51 -1052.747882 7.0315 BFGS: 752 13:26:52 -1052.866184 7.0254 BFGS: 753 13:26:52 -1052.984444 7.0201 BFGS: 754 13:26:52 -1053.102458 7.0177 BFGS: 755 13:26:52 -1053.221379 7.0178 BFGS: 756 13:26:53 -1053.340441 7.0197 BFGS: 757 13:26:53 -1053.460796 7.0250 BFGS: 758 13:26:54 -1053.581838 7.0306 BFGS: 759 13:26:54 -1053.705112 7.0411 BFGS: 760 13:26:55 -1053.828644 7.0531 BFGS: 761 13:26:55 -1053.954753 7.0706 BFGS: 762 13:26:56 -1054.082103 7.0877 BFGS: 763 13:26:56 -1054.212695 7.1162 BFGS: 764 13:26:57 -1054.344695 7.1423 BFGS: 765 13:26:57 -1054.482248 7.1870 BFGS: 766 13:26:57 -1054.621393 7.2252 BFGS: 767 13:26:57 -1054.768412 7.3805 BFGS: 768 13:26:58 -1054.917427 7.8037 BFGS: 769 13:26:58 -1055.079365 8.1644 BFGS: 770 13:26:59 -1055.244021 8.5977 BFGS: 771 13:26:59 -1055.427385 9.0852 BFGS: 772 13:26:59 -1055.617717 9.3815 BFGS: 773 13:27:00 -1055.830605 10.2351 BFGS: 774 13:27:00 -1056.078975 9.9796 BFGS: 775 13:27:01 -1056.352687 11.5808 BFGS: 776 13:27:01 -1056.620428 10.7456 BFGS: 777 13:27:01 -1056.905179 11.2272 BFGS: 778 13:27:02 -1057.216111 11.4830 BFGS: 779 13:27:02 -1057.562827 11.9754 BFGS: 780 13:27:03 -1057.897548 12.2263 BFGS: 781 13:27:03 -1058.213574 12.5468 BFGS: 782 13:27:03 -1058.591436 12.6306 BFGS: 783 13:27:04 -1058.960530 12.9844 BFGS: 784 13:27:04 -1059.340356 13.0836 BFGS: 785 13:27:04 -1059.688256 13.2930 BFGS: 786 13:27:05 -1060.000462 13.4296 BFGS: 787 13:27:05 -1060.297824 14.1001 BFGS: 788 13:27:05 -1060.555673 14.8183 BFGS: 789 13:27:06 -1060.767849 15.3607 BFGS: 790 13:27:06 -1060.961677 15.8003 BFGS: 791 13:27:06 -1061.142120 16.1611 BFGS: 792 13:27:07 -1061.318403 16.4782 BFGS: 793 13:27:07 -1061.489619 16.7487 BFGS: 794 13:27:07 -1061.660908 16.9926 BFGS: 795 13:27:07 -1061.830976 17.2117 BFGS: 796 13:27:08 -1062.001436 17.4140 BFGS: 797 13:27:08 -1062.172857 17.5938 BFGS: 798 13:27:09 -1062.346894 17.7698 BFGS: 799 13:27:09 -1062.522409 17.9279 BFGS: 800 13:27:10 -1062.700778 18.0840 BFGS: 801 13:27:10 -1062.881356 18.2206 BFGS: 802 13:27:11 -1063.064416 18.3603 BFGS: 803 13:27:11 -1063.250830 18.4857 BFGS: 804 13:27:12 -1063.439474 18.6089 BFGS: 805 13:27:12 -1063.632949 18.7188 BFGS: 806 13:27:13 -1063.827794 18.8274 BFGS: 807 13:27:13 -1064.029413 18.9286 BFGS: 808 13:27:13 -1064.230983 19.0161 BFGS: 809 13:27:14 -1064.443488 19.0849 BFGS: 810 13:27:14 -1064.650086 19.1546 BFGS: 811 13:27:15 -1064.874940 19.1837 BFGS: 812 13:27:15 -1065.087572 19.2323 BFGS: 813 13:27:15 -1065.311380 19.2177 BFGS: 814 13:27:16 -1065.521128 19.2277 BFGS: 815 13:27:16 -1065.734447 19.1817 BFGS: 816 13:27:16 -1065.938384 19.1556 BFGS: 817 13:27:17 -1066.143300 19.0849 BFGS: 818 13:27:17 -1066.342660 19.0299 BFGS: 819 13:27:17 -1066.541955 18.9353 BFGS: 820 13:27:18 -1066.737826 18.8568 BFGS: 821 13:27:18 -1066.933452 18.7481 BFGS: 822 13:27:19 -1067.126791 18.6559 BFGS: 823 13:27:19 -1067.319812 18.5366 BFGS: 824 13:27:20 -1067.511228 18.4327 BFGS: 825 13:27:20 -1067.702748 18.3009 BFGS: 826 13:27:20 -1067.892894 18.1853 BFGS: 827 13:27:21 -1068.083507 18.0376 BFGS: 828 13:27:21 -1068.273265 17.9047 BFGS: 829 13:27:21 -1068.464804 17.7397 BFGS: 830 13:27:22 -1068.655404 17.5900 BFGS: 831 13:27:23 -1068.849564 17.3938 BFGS: 832 13:27:23 -1069.041399 17.2392 BFGS: 833 13:27:24 -1069.241151 16.9925 BFGS: 834 13:27:24 -1069.433800 16.8466 BFGS: 835 13:27:24 -1069.638601 16.5558 BFGS: 836 13:27:25 -1069.835456 16.3809 BFGS: 837 13:27:25 -1070.042228 16.0996 BFGS: 838 13:27:26 -1070.246119 15.8791 BFGS: 839 13:27:26 -1070.456288 15.6059 BFGS: 840 13:27:26 -1070.666378 15.3580 BFGS: 841 13:27:27 -1070.880528 15.0855 BFGS: 842 13:27:27 -1071.095122 14.8266 BFGS: 843 13:27:28 -1071.312700 14.5554 BFGS: 844 13:27:28 -1071.530574 14.2946 BFGS: 845 13:27:28 -1071.750968 14.0299 BFGS: 846 13:27:29 -1071.970989 13.7759 BFGS: 847 13:27:29 -1072.193929 13.6201 BFGS: 848 13:27:29 -1072.415883 13.6413 BFGS: 849 13:27:30 -1072.641644 13.6484 BFGS: 850 13:27:30 -1072.864543 13.6577 BFGS: 851 13:27:31 -1073.095103 13.6385 BFGS: 852 13:27:31 -1073.316837 13.6466 BFGS: 853 13:27:31 -1073.554235 13.5885 BFGS: 854 13:27:32 -1073.776086 13.5957 BFGS: 855 13:27:32 -1074.013196 13.5294 BFGS: 856 13:27:33 -1074.241904 13.5080 BFGS: 857 13:27:33 -1074.476135 13.4837 BFGS: 858 13:27:33 -1074.708989 13.5163 BFGS: 859 13:27:34 -1074.942724 13.5085 BFGS: 860 13:27:34 -1075.177134 13.5269 BFGS: 861 13:27:35 -1075.410834 13.5094 BFGS: 862 13:27:35 -1075.644680 13.4787 BFGS: 863 13:27:35 -1075.884823 13.4512 BFGS: 864 13:27:36 -1076.131945 13.4166 BFGS: 865 13:27:36 -1076.388095 13.3784 BFGS: 866 13:27:36 -1076.650546 13.3327 BFGS: 867 13:27:37 -1076.916864 13.2803 BFGS: 868 13:27:37 -1077.187019 13.2256 BFGS: 869 13:27:37 -1077.464285 13.1819 BFGS: 870 13:27:38 -1077.747307 13.1453 BFGS: 871 13:27:38 -1078.039498 13.1342 BFGS: 872 13:27:38 -1078.336341 13.1457 BFGS: 873 13:27:39 -1078.645567 13.2244 BFGS: 874 13:27:39 -1078.953789 13.3404 BFGS: 875 13:27:39 -1079.286590 13.5751 BFGS: 876 13:27:40 -1079.607703 13.7478 BFGS: 877 13:27:40 -1079.984449 14.0977 BFGS: 878 13:27:41 -1080.343171 14.2257 BFGS: 879 13:27:41 -1080.756492 14.4686 BFGS: 880 13:27:42 -1081.156936 14.7653 BFGS: 881 13:27:42 -1081.569846 15.0329 BFGS: 882 13:27:42 -1081.958323 15.1734 BFGS: 883 13:27:43 -1082.332076 15.2349 BFGS: 884 13:27:43 -1082.682333 15.2464 BFGS: 885 13:27:43 -1083.013121 15.1335 BFGS: 886 13:27:44 -1083.326070 15.0945 BFGS: 887 13:27:44 -1083.627085 14.9297 BFGS: 888 13:27:45 -1083.912909 14.9079 BFGS: 889 13:27:45 -1084.196055 14.7992 BFGS: 890 13:27:45 -1084.463910 14.8644 BFGS: 891 13:27:45 -1084.737308 14.8612 BFGS: 892 13:27:46 -1084.992039 15.0559 BFGS: 893 13:27:46 -1085.260204 15.1716 BFGS: 894 13:27:47 -1085.495996 15.4620 BFGS: 895 13:27:47 -1085.735120 15.6634 BFGS: 896 13:27:47 -1085.948172 15.9592 BFGS: 897 13:27:48 -1086.165238 16.2009 BFGS: 898 13:27:48 -1086.369058 16.4744 BFGS: 899 13:27:48 -1086.575890 16.7123 BFGS: 900 13:27:49 -1086.776714 16.9502 BFGS: 901 13:27:49 -1086.980592 17.1665 BFGS: 902 13:27:50 -1087.182438 17.3628 BFGS: 903 13:27:50 -1087.386898 17.5420 BFGS: 904 13:27:50 -1087.591654 17.6937 BFGS: 905 13:27:51 -1087.799124 17.8243 BFGS: 906 13:27:51 -1088.008037 17.9191 BFGS: 907 13:27:52 -1088.220090 17.9963 BFGS: 908 13:27:52 -1088.434028 18.0293 BFGS: 909 13:27:52 -1088.651217 18.0508 BFGS: 910 13:27:53 -1088.870921 18.0168 BFGS: 911 13:27:53 -1089.094338 17.9751 BFGS: 912 13:27:53 -1089.322105 17.8682 BFGS: 913 13:27:54 -1089.553449 17.7669 BFGS: 914 13:27:54 -1089.792599 17.5861 BFGS: 915 13:27:54 -1090.034410 17.4386 BFGS: 916 13:27:55 -1090.287800 17.1995 BFGS: 917 13:27:55 -1090.537770 17.0244 BFGS: 918 13:27:55 -1090.799207 16.7779 BFGS: 919 13:27:55 -1091.050452 16.5856 BFGS: 920 13:27:56 -1091.307753 16.4035 BFGS: 921 13:27:56 -1091.551622 16.2250 BFGS: 922 13:27:56 -1091.794870 16.1388 BFGS: 923 13:27:57 -1092.026654 16.0128 BFGS: 924 13:27:57 -1092.258498 16.0399 BFGS: 925 13:27:57 -1092.486155 16.0012 BFGS: 926 13:27:58 -1092.718573 16.1507 BFGS: 927 13:27:58 -1092.954750 16.2365 BFGS: 928 13:27:58 -1093.201785 16.4926 BFGS: 929 13:27:59 -1093.462711 17.6590 BFGS: 930 13:27:59 -1093.732313 19.0606 BFGS: 931 13:28:00 -1094.005099 20.3309 BFGS: 932 13:28:00 -1094.276383 21.5037 BFGS: 933 13:28:00 -1094.534697 22.2413 BFGS: 934 13:28:00 -1094.803796 22.7743 BFGS: 935 13:28:01 -1095.046427 22.8135 BFGS: 936 13:28:01 -1095.299094 22.6489 BFGS: 937 13:28:02 -1095.529068 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13.3711 BFGS: 988 13:28:20 -1102.300629 13.4981 BFGS: 989 13:28:20 -1102.398540 13.6475 BFGS: 990 13:28:21 -1102.494610 13.7691 BFGS: 991 13:28:21 -1102.590929 13.9178 BFGS: 992 13:28:21 -1102.684592 14.0296 BFGS: 993 13:28:22 -1102.778701 14.1707 BFGS: 994 13:28:22 -1102.868731 14.2690 BFGS: 995 13:28:23 -1102.960858 14.3983 BFGS: 996 13:28:23 -1103.049333 14.4860 BFGS: 997 13:28:24 -1103.141042 14.6018 BFGS: 998 13:28:24 -1103.229161 14.6751 BFGS: 999 13:28:24 -1103.321780 14.7736 BFGS: 1000 13:28:24 -1103.411380 14.8465 BFGS: 1001 13:28:25 -1103.505325 14.9263 BFGS: 1002 13:28:25 -1103.596920 14.9965 BFGS: 1003 13:28:26 -1103.692922 15.0669 BFGS: 1004 13:28:26 -1103.787243 15.1431 BFGS: 1005 13:28:26 -1103.886584 15.2090 BFGS: 1006 13:28:26 -1103.984694 15.2857 BFGS: 1007 13:28:27 -1104.087402 15.3569 BFGS: 1008 13:28:27 -1104.189267 15.4377 BFGS: 1009 13:28:27 -1104.296978 15.5207 BFGS: 1010 13:28:28 -1104.405258 15.6104 BFGS: 1011 13:28:28 -1104.519982 15.7145 BFGS: 1012 13:28:29 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-1127.041620 18.5534 BFGS: 1086 13:28:51 -1128.073248 18.9428 BFGS: 1087 13:28:52 -1129.027270 18.1660 BFGS: 1088 13:28:52 -1130.494298 16.3618 BFGS: 1089 13:28:52 -1131.643226 15.2246 BFGS: 1090 13:28:53 -1133.077211 13.7178 BFGS: 1091 13:28:53 -1134.398329 13.3609 BFGS: 1092 13:28:53 -1135.525353 12.6460 BFGS: 1093 13:28:53 -1136.478609 12.3156 BFGS: 1094 13:28:54 -1137.392822 11.8623 BFGS: 1095 13:28:54 -1138.214822 12.0935 BFGS: 1096 13:28:55 -1139.018386 12.4671 BFGS: 1097 13:28:55 -1139.868934 13.0742 BFGS: 1098 13:28:55 -1140.697100 13.6471 BFGS: 1099 13:28:56 -1141.660384 15.8550 BFGS: 1100 13:28:56 -1142.585724 16.3548 BFGS: 1101 13:28:56 -1143.621009 18.3874 BFGS: 1102 13:28:56 -1144.522349 18.2747 BFGS: 1103 13:28:57 -1145.378116 20.4056 BFGS: 1104 13:28:57 -1146.168126 19.5642 BFGS: 1105 13:28:58 -1147.190595 22.8104 BFGS: 1106 13:28:58 -1148.101949 18.5948 BFGS: 1107 13:28:58 -1149.099184 16.8032 BFGS: 1108 13:28:58 -1149.590748 15.4824 BFGS: 1109 13:28:59 -1150.132279 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-1169.525131 11.5568 BFGS: 1159 13:29:15 -1169.763145 10.9742 BFGS: 1160 13:29:15 -1170.023709 10.3764 BFGS: 1161 13:29:16 -1170.281517 11.2491 BFGS: 1162 13:29:16 -1170.567245 11.5978 BFGS: 1163 13:29:17 -1170.869348 12.6967 BFGS: 1164 13:29:17 -1171.179339 12.8713 BFGS: 1165 13:29:17 -1171.545211 13.9538 BFGS: 1166 13:29:18 -1171.880520 13.9823 BFGS: 1167 13:29:18 -1172.301023 14.5754 BFGS: 1168 13:29:18 -1172.672364 14.3502 BFGS: 1169 13:29:19 -1173.141834 14.0507 BFGS: 1170 13:29:19 -1173.702243 13.3494 BFGS: 1171 13:29:19 -1174.455794 12.7092 BFGS: 1172 13:29:20 -1174.970295 12.1202 BFGS: 1173 13:29:20 -1175.480470 11.8820 BFGS: 1174 13:29:20 -1175.877253 11.9719 BFGS: 1175 13:29:21 -1176.257940 11.4918 BFGS: 1176 13:29:21 -1176.622594 11.6886 BFGS: 1177 13:29:21 -1176.987944 11.6600 BFGS: 1178 13:29:22 -1177.350477 12.0619 BFGS: 1179 13:29:22 -1177.717381 12.2934 BFGS: 1180 13:29:22 -1178.084341 12.6194 BFGS: 1181 13:29:23 -1178.456518 12.7707 BFGS: 1182 13:29:23 -1178.831269 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8.0882 BFGS: 1232 13:29:38 -1194.655554 8.4907 BFGS: 1233 13:29:38 -1194.824749 8.6453 BFGS: 1234 13:29:38 -1194.985784 9.1852 BFGS: 1235 13:29:39 -1195.148424 9.5626 BFGS: 1236 13:29:39 -1195.320829 9.6300 BFGS: 1237 13:29:39 -1195.507566 9.5229 BFGS: 1238 13:29:39 -1195.712015 9.4622 BFGS: 1239 13:29:40 -1195.932863 9.5046 BFGS: 1240 13:29:40 -1196.173273 9.4379 BFGS: 1241 13:29:40 -1196.419389 9.2810 BFGS: 1242 13:29:41 -1196.657140 9.0544 BFGS: 1243 13:29:41 -1196.899240 8.7829 BFGS: 1244 13:29:41 -1197.093044 8.9807 BFGS: 1245 13:29:41 -1197.297894 9.1898 BFGS: 1246 13:29:42 -1197.488365 9.3655 BFGS: 1247 13:29:42 -1197.685773 9.5449 BFGS: 1248 13:29:42 -1197.904072 9.4381 BFGS: 1249 13:29:42 -1198.124245 9.3302 BFGS: 1250 13:29:43 -1198.309609 8.9416 BFGS: 1251 13:29:43 -1198.562342 8.4369 BFGS: 1252 13:29:43 -1198.808039 8.0304 BFGS: 1253 13:29:43 -1199.037762 7.6880 BFGS: 1254 13:29:44 -1199.251059 7.4368 BFGS: 1255 13:29:44 -1199.443704 7.2464 BFGS: 1256 13:29:44 -1199.624832 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-1274.410554 12.4217 BFGS: 1452 13:30:20 -1275.188207 12.3697 BFGS: 1453 13:30:20 -1275.944692 12.3301 BFGS: 1454 13:30:20 -1276.763144 12.1680 BFGS: 1455 13:30:21 -1277.557106 12.0425 BFGS: 1456 13:30:21 -1278.416710 11.7654 BFGS: 1457 13:30:21 -1279.262288 11.4819 BFGS: 1458 13:30:21 -1280.166423 12.8957 BFGS: 1459 13:30:21 -1281.083649 14.0031 BFGS: 1460 13:30:22 -1281.941552 15.5303 BFGS: 1461 13:30:22 -1282.767210 16.5784 BFGS: 1462 13:30:22 -1283.498902 17.7545 BFGS: 1463 13:30:22 -1284.238035 18.4073 BFGS: 1464 13:30:22 -1284.918732 19.1255 BFGS: 1465 13:30:23 -1285.629259 18.8861 BFGS: 1466 13:30:23 -1286.329095 20.1673 BFGS: 1467 13:30:23 -1287.405341 19.5049 BFGS: 1468 13:30:23 -1288.077019 19.0856 BFGS: 1469 13:30:24 -1288.797668 19.7586 BFGS: 1470 13:30:24 -1289.493021 17.2027 BFGS: 1471 13:30:24 -1290.152811 17.6084 BFGS: 1472 13:30:24 -1290.798125 13.6576 BFGS: 1473 13:30:25 -1291.327843 13.5461 BFGS: 1474 13:30:25 -1291.785452 9.8535 BFGS: 1475 13:30:25 -1292.101965 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5.1374 BFGS: 1501 13:30:31 -1296.601291 4.6169 BFGS: 1502 13:30:31 -1296.687666 4.3432 BFGS: 1503 13:30:31 -1296.770813 4.0040 BFGS: 1504 13:30:31 -1296.868203 4.0800 BFGS: 1505 13:30:32 -1296.984574 4.5541 BFGS: 1506 13:30:32 -1297.106194 4.5887 BFGS: 1507 13:30:32 -1297.187941 4.8071 BFGS: 1508 13:30:32 -1297.244296 4.0192 BFGS: 1509 13:30:32 -1297.295681 3.2090 BFGS: 1510 13:30:32 -1297.342442 3.6656 BFGS: 1511 13:30:32 -1297.388514 3.3688 BFGS: 1512 13:30:33 -1297.425976 2.8582 BFGS: 1513 13:30:33 -1297.462434 2.9247 BFGS: 1514 13:30:33 -1297.492158 2.8108 BFGS: 1515 13:30:33 -1297.521559 2.7328 BFGS: 1516 13:30:33 -1297.547036 2.8708 BFGS: 1517 13:30:33 -1297.570661 2.6714 BFGS: 1518 13:30:33 -1297.588241 3.0997 BFGS: 1519 13:30:34 -1297.600955 3.2900 BFGS: 1520 13:30:34 -1297.610558 3.7001 BFGS: 1521 13:30:34 -1297.618364 3.7315 BFGS: 1522 13:30:34 -1297.627598 3.9120 BFGS: 1523 13:30:34 -1297.634264 3.6981 BFGS: 1524 13:30:35 -1297.642613 3.7190 BFGS: 1525 13:30:35 -1297.649558 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1.8439 BFGS: 1651 13:30:46 -1298.540404 2.0060 BFGS: 1652 13:30:46 -1298.564935 2.1802 BFGS: 1653 13:30:46 -1298.590809 2.3553 BFGS: 1654 13:30:46 -1298.618155 2.5120 BFGS: 1655 13:30:46 -1298.646569 2.6727 BFGS: 1656 13:30:46 -1298.676539 2.8231 BFGS: 1657 13:30:46 -1298.708099 2.9674 BFGS: 1658 13:30:47 -1298.742067 3.0918 BFGS: 1659 13:30:47 -1298.777304 3.2244 BFGS: 1660 13:30:47 -1298.815029 3.3282 BFGS: 1661 13:30:47 -1298.854539 3.4426 BFGS: 1662 13:30:47 -1298.895661 3.5447 BFGS: 1663 13:30:47 -1298.938432 3.6400 BFGS: 1664 13:30:47 -1298.983312 3.7191 BFGS: 1665 13:30:47 -1299.029399 3.7998 BFGS: 1666 13:30:47 -1299.078255 3.8508 BFGS: 1667 13:30:47 -1299.124983 3.9528 BFGS: 1668 13:30:47 -1299.171154 4.0665 BFGS: 1669 13:30:48 -1299.216401 4.1874 BFGS: 1670 13:30:48 -1299.260658 4.3071 BFGS: 1671 13:30:48 -1299.303941 4.4219 BFGS: 1672 13:30:48 -1299.346500 4.5191 BFGS: 1673 13:30:48 -1299.389551 4.5904 BFGS: 1674 13:30:48 -1299.433191 4.6381 BFGS: 1675 13:30:48 -1299.479256 4.6464 BFGS: 1676 13:30:48 -1299.527472 4.6387 BFGS: 1677 13:30:48 -1299.578044 4.5925 BFGS: 1678 13:30:48 -1299.631403 4.5987 BFGS: 1679 13:30:48 -1299.686735 4.6463 BFGS: 1680 13:30:49 -1299.744809 4.6646 BFGS: 1681 13:30:49 -1299.805110 4.6371 BFGS: 1682 13:30:49 -1299.868303 4.5538 BFGS: 1683 13:30:49 -1299.930318 4.4038 BFGS: 1684 13:30:49 -1299.991800 4.1933 BFGS: 1685 13:30:49 -1300.052419 3.8388 BFGS: 1686 13:30:49 -1300.110186 3.3598 BFGS: 1687 13:30:49 -1300.132337 3.5554 BFGS: 1688 13:30:49 -1300.152538 3.6789 BFGS: 1689 13:30:49 -1300.161164 3.7021 BFGS: 1690 13:30:49 -1300.164636 3.6072 BFGS: 1691 13:30:50 -1300.165536 3.5923 BFGS: 1692 13:30:50 -1300.167396 3.5580 BFGS: 1693 13:30:50 -1300.167770 3.5455 BFGS: 1694 13:30:50 -1300.168006 3.5448 BFGS: 1695 13:30:50 -1300.169181 3.5420 BFGS: 1696 13:30:50 -1300.170834 3.5541 BFGS: 1697 13:30:50 -1300.173803 3.5574 BFGS: 1698 13:30:50 -1300.182156 3.5632 BFGS: 1699 13:30:50 -1300.201977 3.5389 BFGS: 1700 13:30:50 -1300.252594 3.4871 BFGS: 1701 13:30:51 -1300.368891 4.8039 BFGS: 1702 13:30:51 -1300.607869 6.4718 BFGS: 1703 13:30:51 -1300.959159 7.3014 BFGS: 1704 13:30:51 -1301.272344 5.5412 BFGS: 1705 13:30:51 -1301.418989 3.2042 BFGS: 1706 13:30:51 -1301.482557 2.0044 BFGS: 1707 13:30:51 -1301.492268 1.9528 BFGS: 1708 13:30:51 -1301.496611 1.6638 BFGS: 1709 13:30:51 -1301.497124 1.6007 BFGS: 1710 13:30:51 -1301.497357 1.5721 BFGS: 1711 13:30:51 -1301.497459 1.5780 BFGS: 1712 13:30:52 -1301.497532 1.5944 BFGS: 1713 13:30:52 -1301.497546 1.6032 BFGS: 1714 13:30:52 -1301.497556 1.6191 BFGS: 1715 13:30:52 -1301.497557 1.6211 BFGS: 1716 13:30:52 -1301.497558 1.6235 BFGS: 1717 13:30:52 -1301.497558 1.6237 BFGS: 1718 13:30:52 -1301.497558 1.6246 BFGS: 1719 13:30:52 -1301.497558 1.6245 BFGS: 1720 13:30:52 -1301.497559 1.6244 BFGS: 1721 13:30:52 -1301.497559 1.6242 BFGS: 1722 13:30:52 -1301.497560 1.6237 BFGS: 1723 13:30:53 -1301.497562 1.6228 BFGS: 1724 13:30:53 -1301.497568 1.6212 BFGS: 1725 13:30:53 -1301.497583 1.6184 BFGS: 1726 13:30:53 -1301.497622 1.6136 BFGS: 1727 13:30:53 -1301.497725 1.6055 BFGS: 1728 13:30:53 -1301.497993 1.5912 BFGS: 1729 13:30:53 -1301.498692 1.5923 BFGS: 1730 13:30:53 -1301.500506 1.6100 BFGS: 1731 13:30:53 -1301.505144 1.6489 BFGS: 1732 13:30:53 -1301.516292 1.7230 BFGS: 1733 13:30:54 -1301.541787 1.8389 BFGS: 1734 13:30:54 -1301.585999 1.8393 BFGS: 1735 13:30:54 -1301.634273 1.4258 BFGS: 1736 13:30:54 -1301.658307 0.9630 BFGS: 1737 13:30:54 -1301.662459 0.9571 BFGS: 1738 13:30:54 -1301.662725 0.9084 BFGS: 1739 13:30:54 -1301.662758 0.8946 BFGS: 1740 13:30:54 -1301.662784 0.8749 BFGS: 1741 13:30:54 -1301.662792 0.8739 BFGS: 1742 13:30:54 -1301.662827 0.8693 BFGS: 1743 13:30:54 -1301.662875 0.8675 BFGS: 1744 13:30:55 -1301.663012 0.8640 BFGS: 1745 13:30:55 -1301.663312 0.8518 BFGS: 1746 13:30:55 -1301.664176 0.8239 BFGS: 1747 13:30:55 -1301.666143 0.9145 BFGS: 1748 13:30:55 -1301.670452 0.9892 BFGS: 1749 13:30:55 -1301.677782 0.8866 BFGS: 1750 13:30:55 -1301.685155 0.5028 BFGS: 1751 13:30:55 -1301.688444 0.2178 BFGS: 1752 13:30:55 -1301.688956 0.1062 BFGS: 1753 13:30:55 -1301.688980 0.1010 BFGS: 1754 13:30:56 -1301.688981 0.1011 BFGS: 1755 13:30:56 -1301.688981 0.1015 BFGS: 1756 13:30:56 -1301.688982 0.1021 BFGS: 1757 13:30:56 -1301.688982 0.1031 BFGS: 1758 13:30:56 -1301.688982 0.1031 BFGS: 1759 13:30:56 -1301.688982 0.1030 BFGS: 1760 13:30:56 -1301.688982 0.1030 BFGS: 1761 13:30:56 -1301.688982 0.1028 BFGS: 1762 13:30:56 -1301.688982 0.1027 BFGS: 1763 13:30:56 -1301.688982 0.1026 BFGS: 1764 13:30:56 -1301.688982 0.1023 BFGS: 1765 13:30:57 -1301.688982 0.1019 BFGS: 1766 13:30:57 -1301.688982 0.1012 BFGS: 1767 13:30:57 -1301.688982 0.1001 BFGS: 1768 13:30:57 -1301.688982 0.0983 BFGS: 1769 13:30:57 -1301.688983 0.0955 BFGS: 1770 13:30:57 -1301.688984 0.0909 BFGS: 1771 13:30:57 -1301.688988 0.0837 BFGS: 1772 13:30:57 -1301.688999 0.0768 BFGS: 1773 13:30:57 -1301.689026 0.0787 BFGS: 1774 13:30:57 -1301.689096 0.0832 BFGS: 1775 13:30:57 -1301.689269 0.1043 BFGS: 1776 13:30:58 -1301.689663 0.1459 BFGS: 1777 13:30:58 -1301.690382 0.1689 BFGS: 1778 13:30:58 -1301.691263 0.1519 BFGS: 1779 13:30:58 -1301.691727 0.0863 BFGS: 1780 13:30:58 -1301.691847 0.0229 BFGS: 1781 13:30:58 -1301.691855 0.0051 BFGS: 1782 13:30:58 -1301.691855 0.0014 BFGS: 1783 13:30:58 -1301.691855 0.0004 BFGS: 1784 13:30:58 -1301.691855 0.0001 BFGS: 1785 13:30:58 -1301.691855 0.0000 BFGS: 1786 13:30:58 -1301.691855 0.0000 BFGS: 1787 13:30:59 -1301.691855 0.0000 BFGS: 1788 13:30:59 -1301.691855 0.0000 BFGS: 1789 13:30:59 -1301.691855 0.0000 BFGS: 1790 13:30:59 -1301.691855 0.0000 BFGS: 1791 13:30:59 -1301.691855 0.0000 BFGS: 1792 13:30:59 -1301.691855 0.0000 BFGS: 1793 13:30:59 -1301.691855 0.0000 Minimization converged after 1793 steps. Maximum force component: 6.186154073262e-09 eV/Angstrom Maximum stress component: 2.1409356513469376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.68578789 0.41870977 0.01386518] [0.31421211 0.91870977 0.98613482] [0.27181814 0.7432608 0.94452223] [0.72818186 0.2432608 0.05547777] [0.29171032 0.75038709 0.86820214] [0.70828968 0.25038709 0.13179786] [0.64686751 0.77747068 0.00623785] [0.35313249 0.27747068 0.99376215] [0.12726854 0.73072674 0.82272625] [0.87273146 0.23072674 0.17727375] [0.44171128 0.73896437 0.99140431] [0.55828872 0.23896437 0.00859569] [0.55433168 0.70449807 0.05056598] [0.44566832 0.20449807 0.94943402] [0.81357449 0.79746018 0.95840626] [0.18642551 0.29746018 0.04159374] [0.1227084 0.70125884 0.89963105] [0.8772916 0.20125884 0.10036895] [0.85874955 0.37813398 0.97825869] [0.14125045 0.87813398 0.02174131] [0.62258898 0.68510153 0.97374409] [0.37741102 0.18510153 0.02625591] [0.29624973 0.81858506 0.9929181 ] [0.70375027 0.31858506 0.0070819 ] [0.99828135 0.46214294 0.67201046] [0.00171865 0.96214294 0.32798954] [0.49720649 0.03357078 0.66734158] [0.50279351 0.53357078 0.33265842] [0.81505009 0.93440883 0.01958292] [0.18494991 0.43440883 0.98041708] [0.5265913 0.84545832 0.90811806] [0.4734087 0.34545832 0.09188194] [0.46648522 0.85193949 0.09027035] [0.53351478 0.35193949 0.90972965] [0.47630833 0.04723712 0.94735039] [0.52369167 0.54723712 0.05264961] [0.44440732 0.71405474 0.76691244] [0.55559268 0.21405474 0.23308756] [0.08494212 0.86588946 0.90131999] [0.91505788 0.36588946 0.09868001] [0.39403467 0.60715024 0.90649731] [0.60596533 0.10715024 0.09350269] [0.81181547 0.7040587 0.86124278] [0.18818453 0.2040587 0.13875722] [0.80216101 0.5176914 0.92854113] [0.19783899 0.0176914 0.07145887] [0.0216358 0.67416348 0.08442512] [0.9783642 0.17416348 0.91557488]] cellpar = Cell([[2.0958980935678233, 1.491096716129177e-17, -1.9469295437328276], [-1.0294570219437602e-16, 5.965424364190432, -7.947859882757248e-18], [5.315723883923283, 4.848643827023125e-17, 5.665641111008664]]) forces = [[ 1.95860138e-09 5.32308664e-10 1.49677111e-09] [-1.95860138e-09 5.32308664e-10 -1.49677111e-09] [ 3.77761401e-09 1.40143232e-10 8.07174555e-10] [-3.77761401e-09 1.40143232e-10 -8.07174555e-10] [ 2.16094045e-10 -9.78436947e-10 -7.06555015e-10] [-2.16094045e-10 -9.78436947e-10 7.06555015e-10] [ 1.49932171e-09 1.90830859e-09 -2.16530415e-09] [-1.49932171e-09 1.90830859e-09 2.16530415e-09] [-5.03901429e-10 -8.90309305e-11 -1.28333709e-09] [ 5.03901429e-10 -8.90309305e-11 1.28333709e-09] [-6.18615407e-09 -3.55512356e-09 1.20281578e-09] [ 6.18615407e-09 -3.55512356e-09 -1.20281578e-09] [ 4.32883128e-09 5.60423651e-10 -1.12062633e-09] [-4.32883128e-09 5.60423651e-10 1.12062633e-09] [-4.62063281e-09 -2.35865467e-10 2.56401012e-09] [ 4.62063281e-09 -2.35865467e-10 -2.56401012e-09] [-4.58898233e-10 -1.96157737e-09 -1.87817861e-09] [ 4.58898233e-10 -1.96157737e-09 1.87817861e-09] [ 6.59955632e-10 -1.20265906e-10 2.17503027e-10] [-6.59955632e-10 -1.20265906e-10 -2.17503027e-10] [ 1.56950979e-09 8.21240110e-10 1.62404630e-09] [-1.56950979e-09 8.21240110e-10 -1.62404630e-09] [-5.19632910e-10 1.02372450e-09 3.00982277e-10] [ 5.19632910e-10 1.02372450e-09 -3.00982277e-10] [ 5.28982189e-10 -8.57305901e-10 4.18117037e-10] [-5.28982189e-10 -8.57305901e-10 -4.18117037e-10] [ 1.06484827e-09 1.64477818e-09 5.63053009e-10] [-1.06484827e-09 1.64477818e-09 -5.63053009e-10] [-4.45785091e-09 -1.10935083e-09 1.48134167e-09] [ 4.45785091e-09 -1.10935083e-09 -1.48134167e-09] [ 9.37236971e-10 3.54618588e-09 -1.36118919e-09] [-9.37236971e-10 3.54618588e-09 1.36118919e-09] [ 1.08461897e-09 -1.51119724e-11 -3.55309205e-10] [-1.08461897e-09 -1.51119724e-11 3.55309205e-10] [-2.02873136e-09 -3.02977095e-09 1.31056719e-10] [ 2.02873136e-09 -3.02977095e-09 -1.31056719e-10] [-8.42740473e-10 2.52412434e-10 6.75133909e-10] [ 8.42740473e-10 2.52412434e-10 -6.75133909e-10] [ 5.55202946e-09 1.98814245e-10 5.73152035e-10] [-5.55202946e-09 1.98814245e-10 -5.73152035e-10] [-3.12873886e-09 -8.26277927e-10 1.55657947e-10] [ 3.12873886e-09 -8.26277927e-10 -1.55657947e-10] [ 3.97165540e-09 -8.84069738e-10 1.65255041e-09] [-3.97165540e-09 -8.84069738e-10 -1.65255041e-09] [-7.53956200e-10 2.40023641e-09 1.80306873e-12] [ 7.53956200e-10 2.40023641e-09 -1.80306873e-12] [-2.87849213e-09 6.33621315e-10 -5.45512209e-10] [ 2.87849213e-09 6.33621315e-10 5.45512209e-10]] stress = [ 2.14093565e-10 7.42951268e-11 9.99268110e-11 2.03472800e-28 -1.02572707e-10 5.91398405e-28] energy per atom = -27.11858031932917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0