element(s): ['H', 'O', 'Si'] AFLOW prototype label: A2B3C2_hR28_148_cf_2f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4750917', '1.6358027', '0.22918938', '0.32394144', '0.25648521', '0.091036313', '0.88244606', '0.30142078', '0.23113967', '0.54293343', '0.25342622', '0.43540282', '0.80780354', '0.34192885', '0.2340613', '0.74798597'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.22918938] [0.84649602 0.52754313 0.40998919] [0.94292282 0.81556453 0.35849796] [0.75454869 0.69107399 0.49887753] [0. 0. 0.32394144] [0.90060348 0.6933394 0.44132537]] spacegroup = 148 cell = [[9.4751, 0, 0], [-4.73755, 8.2056773033979, 0], [0, 0, 15.4994]] ========================================= Step Time Energy fmax BFGS: 0 13:23:40 -347.757822 29.4276 BFGS: 1 13:23:41 -387.204928 16.5780 BFGS: 2 13:23:41 -412.850863 11.6270 BFGS: 3 13:23:41 -428.275386 7.5716 BFGS: 4 13:23:41 -432.433959 9.7283 BFGS: 5 13:23:41 -437.329928 4.0701 BFGS: 6 13:23:42 -436.408133 6.6009 BFGS: 7 13:23:42 -437.932799 2.0629 BFGS: 8 13:23:42 -436.723751 8.5791 BFGS: 9 13:23:43 -438.287521 1.2006 BFGS: 10 13:23:43 -438.406044 1.0534 BFGS: 11 13:23:43 -438.665236 1.1082 BFGS: 12 13:23:43 -438.934209 1.8753 BFGS: 13 13:23:44 -439.210905 2.6008 BFGS: 14 13:23:44 -439.483385 3.3940 BFGS: 15 13:23:44 -439.728133 4.3057 BFGS: 16 13:23:44 -439.941330 5.1496 BFGS: 17 13:23:44 -440.342971 4.7233 BFGS: 18 13:23:45 -440.752778 4.2639 BFGS: 19 13:23:45 -441.161430 3.8379 BFGS: 20 13:23:45 -441.571579 3.4333 BFGS: 21 13:23:45 -441.984131 3.0579 BFGS: 22 13:23:45 -442.400853 2.7098 BFGS: 23 13:23:45 -442.823137 2.3910 BFGS: 24 13:23:46 -443.252569 2.1003 BFGS: 25 13:23:46 -443.690561 1.8378 BFGS: 26 13:23:46 -444.138557 1.6026 BFGS: 27 13:23:46 -444.597943 1.5002 BFGS: 28 13:23:46 -445.070128 1.5063 BFGS: 29 13:23:46 -445.556530 1.5152 BFGS: 30 13:23:47 -446.058617 1.5263 BFGS: 31 13:23:47 -446.577916 1.5658 BFGS: 32 13:23:47 -447.116041 1.6258 BFGS: 33 13:23:47 -447.674707 1.6822 BFGS: 34 13:23:48 -448.255759 1.7350 BFGS: 35 13:23:48 -448.861190 1.7843 BFGS: 36 13:23:48 -449.493176 1.8305 BFGS: 37 13:23:49 -450.154260 1.8738 BFGS: 38 13:23:49 -450.846846 1.9148 BFGS: 39 13:23:50 -451.573777 1.9535 BFGS: 40 13:23:50 -452.338376 1.9917 BFGS: 41 13:23:50 -453.144329 2.0296 BFGS: 42 13:23:50 -453.996080 2.0666 BFGS: 43 13:23:50 -454.899175 2.1064 BFGS: 44 13:23:51 -455.856902 2.1441 BFGS: 45 13:23:51 -456.875534 2.1875 BFGS: 46 13:23:51 -457.960850 2.2307 BFGS: 47 13:23:51 -459.120031 2.3558 BFGS: 48 13:23:52 -460.360850 2.6485 BFGS: 49 13:23:52 -461.692851 2.9601 BFGS: 50 13:23:52 -463.126057 3.3024 BFGS: 51 13:23:52 -464.672393 3.6589 BFGS: 52 13:23:52 -466.344558 4.0371 BFGS: 53 13:23:52 -468.158410 4.4344 BFGS: 54 13:23:53 -470.130225 4.8493 BFGS: 55 13:23:53 -472.281206 5.2795 BFGS: 56 13:23:53 -474.624419 5.7199 BFGS: 57 13:23:53 -477.160234 6.1646 BFGS: 58 13:23:53 -479.907092 6.6147 BFGS: 59 13:23:54 -482.892610 7.0493 BFGS: 60 13:23:54 -486.130683 7.4660 BFGS: 61 13:23:54 -489.647387 7.8584 BFGS: 62 13:23:54 -493.455001 8.2094 BFGS: 63 13:23:55 -497.589267 8.5120 BFGS: 64 13:23:55 -502.067154 8.7413 BFGS: 65 13:23:55 -506.930650 8.8830 BFGS: 66 13:23:55 -512.149407 8.8761 BFGS: 67 13:23:56 -517.754347 8.7111 BFGS: 68 13:23:56 -523.752262 8.3477 BFGS: 69 13:23:56 -530.177466 7.7812 BFGS: 70 13:23:56 -536.747579 6.9688 BFGS: 71 13:23:56 -542.794881 5.8760 BFGS: 72 13:23:56 -548.383544 5.6080 BFGS: 73 13:23:57 -553.570862 5.4546 BFGS: 74 13:23:57 -557.364449 4.9921 BFGS: 75 13:23:57 -563.054860 4.8678 BFGS: 76 13:23:58 -569.039333 4.6787 BFGS: 77 13:23:58 -575.333049 4.3187 BFGS: 78 13:23:58 -581.929482 4.7032 BFGS: 79 13:23:58 -588.818479 6.2912 BFGS: 80 13:23:59 -593.667485 7.9921 BFGS: 81 13:23:59 -596.537477 9.9682 BFGS: 82 13:23:59 -598.605887 11.3958 BFGS: 83 13:24:00 -600.281372 12.2382 BFGS: 84 13:24:00 -601.922515 13.0506 BFGS: 85 13:24:01 -603.588108 13.7705 BFGS: 86 13:24:01 -605.271680 14.4180 BFGS: 87 13:24:01 -606.970224 14.9961 BFGS: 88 13:24:02 -608.685078 15.4857 BFGS: 89 13:24:02 -610.414265 15.9001 BFGS: 90 13:24:02 -612.169273 16.1783 BFGS: 91 13:24:03 -613.941547 16.3815 BFGS: 92 13:24:03 -615.767392 16.3980 BFGS: 93 13:24:03 -617.628463 16.3822 BFGS: 94 13:24:04 -619.609347 16.0771 BFGS: 95 13:24:04 -621.639174 15.8682 BFGS: 96 13:24:04 -623.868762 15.2380 BFGS: 97 13:24:05 -626.135457 14.8270 BFGS: 98 13:24:05 -628.533585 14.1560 BFGS: 99 13:24:06 -630.923752 13.4212 BFGS: 100 13:24:06 -633.256260 12.6339 BFGS: 101 13:24:07 -635.594818 11.8184 BFGS: 102 13:24:07 -637.914243 10.7838 BFGS: 103 13:24:08 -639.563043 10.6386 BFGS: 104 13:24:08 -642.354130 10.2633 BFGS: 105 13:24:08 -645.264517 10.0076 BFGS: 106 13:24:08 -648.391008 9.8803 BFGS: 107 13:24:09 -651.842607 9.9347 BFGS: 108 13:24:09 -655.765386 10.2365 BFGS: 109 13:24:09 -660.365947 10.8414 BFGS: 110 13:24:10 -665.876256 12.7553 BFGS: 111 13:24:10 -672.519176 15.3187 BFGS: 112 13:24:10 -680.277354 17.7750 BFGS: 113 13:24:11 -688.385905 19.2735 BFGS: 114 13:24:12 -695.126525 19.1816 BFGS: 115 13:24:12 -700.037220 17.3340 BFGS: 116 13:24:12 -704.293610 14.8760 BFGS: 117 13:24:13 -708.592869 12.8851 BFGS: 118 13:24:13 -712.980076 11.3946 BFGS: 119 13:24:13 -717.366451 10.3744 BFGS: 120 13:24:14 -721.689811 9.8184 BFGS: 121 13:24:14 -725.912390 11.9695 BFGS: 122 13:24:14 -730.029424 14.6219 BFGS: 123 13:24:15 -734.070137 17.2701 BFGS: 124 13:24:16 -738.056157 19.9033 BFGS: 125 13:24:16 -742.008919 22.4715 BFGS: 126 13:24:16 -745.940066 24.9565 BFGS: 127 13:24:17 -749.848239 27.2903 BFGS: 128 13:24:17 -753.724511 29.4199 BFGS: 129 13:24:17 -757.559641 31.2658 BFGS: 130 13:24:17 -761.346282 32.7626 BFGS: 131 13:24:18 -765.074623 33.7849 BFGS: 132 13:24:18 -768.726974 34.2260 BFGS: 133 13:24:18 -772.264286 33.9683 BFGS: 134 13:24:18 -775.650006 32.9441 BFGS: 135 13:24:19 -778.865952 31.2342 BFGS: 136 13:24:19 -781.945856 29.0299 BFGS: 137 13:24:19 -784.954774 26.6145 BFGS: 138 13:24:20 -787.964253 24.1117 BFGS: 139 13:24:20 -790.988686 21.5691 BFGS: 140 13:24:20 -794.017769 19.3431 BFGS: 141 13:24:20 -797.160103 17.8607 BFGS: 142 13:24:20 -800.317045 16.3570 BFGS: 143 13:24:21 -803.431373 14.8093 BFGS: 144 13:24:21 -806.475355 15.0152 BFGS: 145 13:24:21 -809.451949 15.9826 BFGS: 146 13:24:21 -812.374702 16.8314 BFGS: 147 13:24:21 -815.290526 17.5142 BFGS: 148 13:24:21 -818.223138 17.9677 BFGS: 149 13:24:22 -821.211722 18.0921 BFGS: 150 13:24:22 -824.270684 18.2481 BFGS: 151 13:24:22 -827.357146 18.5722 BFGS: 152 13:24:22 -830.460533 20.8469 BFGS: 153 13:24:22 -833.853877 23.7574 BFGS: 154 13:24:23 -838.022922 25.8444 BFGS: 155 13:24:23 -843.029347 25.6214 BFGS: 156 13:24:23 -849.007030 23.3932 BFGS: 157 13:24:23 -854.124832 20.3797 BFGS: 158 13:24:24 -858.825573 18.2561 BFGS: 159 13:24:24 -862.596528 18.6379 BFGS: 160 13:24:24 -865.699675 20.7892 BFGS: 161 13:24:25 -868.295290 18.8172 BFGS: 162 13:24:25 -870.451498 18.1358 BFGS: 163 13:24:25 -872.441108 15.3396 BFGS: 164 13:24:25 -874.354963 13.6769 BFGS: 165 13:24:25 -875.869128 10.8359 BFGS: 166 13:24:25 -877.522735 9.0806 BFGS: 167 13:24:25 -878.928270 8.1119 BFGS: 168 13:24:26 -880.579845 8.0446 BFGS: 169 13:24:26 -882.400189 8.1688 BFGS: 170 13:24:26 -884.865134 8.2881 BFGS: 171 13:24:27 -888.015813 8.5751 BFGS: 172 13:24:27 -891.437625 10.9935 BFGS: 173 13:24:27 -894.668953 13.3503 BFGS: 174 13:24:27 -897.234735 14.5350 BFGS: 175 13:24:27 -899.895338 15.0229 BFGS: 176 13:24:28 -901.866346 14.9441 BFGS: 177 13:24:28 -903.754378 15.3442 BFGS: 178 13:24:28 -904.985281 15.3744 BFGS: 179 13:24:28 -905.966001 12.5383 BFGS: 180 13:24:28 -907.044199 9.3579 BFGS: 181 13:24:29 -908.768324 8.7343 BFGS: 182 13:24:29 -910.090451 8.7511 BFGS: 183 13:24:29 -911.314947 8.9163 BFGS: 184 13:24:29 -912.447353 8.9958 BFGS: 185 13:24:29 -913.600034 9.0062 BFGS: 186 13:24:30 -914.736366 8.9049 BFGS: 187 13:24:30 -915.913314 8.7486 BFGS: 188 13:24:30 -917.087101 8.5283 BFGS: 189 13:24:30 -918.291643 8.2831 BFGS: 190 13:24:31 -919.497610 8.3123 BFGS: 191 13:24:31 -920.737312 8.7631 BFGS: 192 13:24:31 -922.008846 9.1994 BFGS: 193 13:24:31 -923.343074 9.6030 BFGS: 194 13:24:32 -924.757157 9.9790 BFGS: 195 13:24:32 -926.257118 10.3334 BFGS: 196 13:24:32 -927.884205 10.6379 BFGS: 197 13:24:32 -929.658288 10.9154 BFGS: 198 13:24:32 -931.645636 11.1199 BFGS: 199 13:24:33 -933.867398 11.3017 BFGS: 200 13:24:33 -936.415327 11.3563 BFGS: 201 13:24:33 -939.359540 11.4041 BFGS: 202 13:24:33 -942.840730 11.2450 BFGS: 203 13:24:34 -947.048103 11.1128 BFGS: 204 13:24:34 -952.240861 10.6482 BFGS: 205 13:24:34 -958.579969 11.1173 BFGS: 206 13:24:34 -967.084595 12.2037 BFGS: 207 13:24:34 -978.654101 13.7372 BFGS: 208 13:24:35 -991.465519 15.3013 BFGS: 209 13:24:35 -999.451889 16.3162 BFGS: 210 13:24:35 -1017.584247 15.3821 BFGS: 211 13:24:36 -1030.210386 12.1386 BFGS: 212 13:24:36 -1037.069429 11.0250 BFGS: 213 13:24:36 -1042.468374 10.9246 BFGS: 214 13:24:36 -1046.606761 11.7060 BFGS: 215 13:24:37 -1050.021163 14.1058 BFGS: 216 13:24:37 -1051.653429 17.3436 BFGS: 217 13:24:37 -1053.131390 18.8966 BFGS: 218 13:24:37 -1054.340508 21.4048 BFGS: 219 13:24:38 -1056.078988 23.4166 BFGS: 220 13:24:38 -1057.948253 25.3051 BFGS: 221 13:24:38 -1059.868453 27.3645 BFGS: 222 13:24:38 -1061.828021 29.3745 BFGS: 223 13:24:38 -1063.650791 32.0052 BFGS: 224 13:24:39 -1070.791077 28.1006 BFGS: 225 13:24:39 -1077.076960 26.8596 BFGS: 226 13:24:39 -1082.190347 24.4941 BFGS: 227 13:24:39 -1087.320227 21.8950 BFGS: 228 13:24:40 -1091.461289 18.2829 BFGS: 229 13:24:40 -1095.008939 16.9740 BFGS: 230 13:24:40 -1098.018043 16.5690 BFGS: 231 13:24:40 -1100.702622 16.5288 BFGS: 232 13:24:40 -1103.109403 16.5876 BFGS: 233 13:24:40 -1105.306651 16.7825 BFGS: 234 13:24:40 -1107.329396 17.0232 BFGS: 235 13:24:41 -1109.228722 17.3728 BFGS: 236 13:24:41 -1111.036197 17.7368 BFGS: 237 13:24:41 -1112.798733 18.1930 BFGS: 238 13:24:41 -1114.541733 18.6223 BFGS: 239 13:24:41 -1116.304661 19.1394 BFGS: 240 13:24:42 -1118.099184 19.5777 BFGS: 241 13:24:42 -1119.953904 20.1025 BFGS: 242 13:24:42 -1121.818030 20.5907 BFGS: 243 13:24:42 -1123.758928 21.0959 BFGS: 244 13:24:43 -1125.796303 21.3746 BFGS: 245 13:24:43 -1128.015743 21.8494 BFGS: 246 13:24:43 -1130.378660 21.7703 BFGS: 247 13:24:43 -1133.117317 26.9591 BFGS: 248 13:24:44 -1135.790555 27.3152 BFGS: 249 13:24:44 -1138.787858 25.5724 BFGS: 250 13:24:44 -1141.627407 24.6755 BFGS: 251 13:24:44 -1144.321738 25.2685 BFGS: 252 13:24:45 -1146.765638 26.0434 BFGS: 253 13:24:45 -1149.018844 26.7755 BFGS: 254 13:24:45 -1151.167095 27.3748 BFGS: 255 13:24:46 -1153.170608 27.8197 BFGS: 256 13:24:46 -1155.041146 28.1196 BFGS: 257 13:24:46 -1156.813470 28.3029 BFGS: 258 13:24:46 -1158.520924 28.4012 BFGS: 259 13:24:46 -1160.189202 28.4391 BFGS: 260 13:24:47 -1161.834046 28.4389 BFGS: 261 13:24:47 -1163.468796 28.4103 BFGS: 262 13:24:47 -1165.100948 28.3626 BFGS: 263 13:24:47 -1166.735735 28.3012 BFGS: 264 13:24:47 -1168.377451 28.2331 BFGS: 265 13:24:48 -1170.030428 28.1510 BFGS: 266 13:24:48 -1171.694201 28.0679 BFGS: 267 13:24:48 -1173.369180 27.9746 BFGS: 268 13:24:48 -1175.056451 27.8776 BFGS: 269 13:24:48 -1176.756932 27.7758 BFGS: 270 13:24:49 -1178.471182 27.6692 BFGS: 271 13:24:49 -1180.199589 27.5541 BFGS: 272 13:24:49 -1181.941270 27.4375 BFGS: 273 13:24:49 -1183.697247 27.3149 BFGS: 274 13:24:49 -1185.467434 27.1865 BFGS: 275 13:24:49 -1187.251613 27.0521 BFGS: 276 13:24:50 -1189.049534 26.9109 BFGS: 277 13:24:50 -1190.860850 26.7620 BFGS: 278 13:24:50 -1192.684047 26.6072 BFGS: 279 13:24:50 -1194.518901 26.4470 BFGS: 280 13:24:50 -1196.365325 26.2803 BFGS: 281 13:24:51 -1198.222609 26.1087 BFGS: 282 13:24:51 -1200.090196 25.9302 BFGS: 283 13:24:51 -1201.967852 25.7466 BFGS: 284 13:24:51 -1203.855475 25.5579 BFGS: 285 13:24:52 -1205.753366 25.3646 BFGS: 286 13:24:52 -1207.664759 25.1690 BFGS: 287 13:24:52 -1209.585438 24.9681 BFGS: 288 13:24:52 -1211.515975 24.7616 BFGS: 289 13:24:53 -1213.456620 24.5545 BFGS: 290 13:24:53 -1215.408526 24.3452 BFGS: 291 13:24:53 -1217.372540 24.6769 BFGS: 292 13:24:53 -1219.349452 25.0111 BFGS: 293 13:24:54 -1221.340166 25.3391 BFGS: 294 13:24:54 -1223.345587 25.6610 BFGS: 295 13:24:54 -1225.366851 25.9848 BFGS: 296 13:24:54 -1227.405997 26.2949 BFGS: 297 13:24:54 -1229.462868 26.5986 BFGS: 298 13:24:54 -1231.538117 26.8984 BFGS: 299 13:24:54 -1233.632828 27.1890 BFGS: 300 13:24:55 -1235.746989 27.4728 BFGS: 301 13:24:55 -1237.881261 27.7490 BFGS: 302 13:24:55 -1240.036068 28.0172 BFGS: 303 13:24:55 -1242.206129 28.2768 BFGS: 304 13:24:56 -1244.397230 28.5262 BFGS: 305 13:24:56 -1246.607418 28.7668 BFGS: 306 13:24:56 -1248.837724 28.9963 BFGS: 307 13:24:56 -1251.085825 29.2153 BFGS: 308 13:24:57 -1253.351884 29.4221 BFGS: 309 13:24:57 -1255.633990 29.6176 BFGS: 310 13:24:57 -1257.931324 29.7989 BFGS: 311 13:24:57 -1260.240696 29.9672 BFGS: 312 13:24:57 -1262.562262 30.1210 BFGS: 313 13:24:57 -1264.892888 30.2610 BFGS: 314 13:24:58 -1267.232562 30.3861 BFGS: 315 13:24:58 -1269.578360 30.4970 BFGS: 316 13:24:58 -1271.930486 30.5928 BFGS: 317 13:24:58 -1274.286480 30.6746 BFGS: 318 13:24:58 -1276.647199 30.7415 BFGS: 319 13:24:58 -1279.010854 30.7950 BFGS: 320 13:24:58 -1281.379383 30.8342 BFGS: 321 13:24:58 -1283.751865 30.8607 BFGS: 322 13:24:58 -1286.132558 30.8749 BFGS: 323 13:24:59 -1288.513586 30.8753 BFGS: 324 13:24:59 -1290.906795 30.8632 BFGS: 325 13:24:59 -1293.316517 30.8395 BFGS: 326 13:24:59 -1295.749465 30.8033 BFGS: 327 13:24:59 -1298.212013 30.7556 BFGS: 328 13:24:59 -1300.715741 30.6946 BFGS: 329 13:25:00 -1303.271559 30.6209 BFGS: 330 13:25:00 -1305.899232 30.5311 BFGS: 331 13:25:00 -1308.618300 30.4250 BFGS: 332 13:25:00 -1311.465134 30.2952 BFGS: 333 13:25:00 -1314.478282 30.1394 BFGS: 334 13:25:00 -1317.734149 29.9394 BFGS: 335 13:25:00 -1321.321189 29.6849 BFGS: 336 13:25:00 -1325.436188 29.3200 BFGS: 337 13:25:00 -1330.351587 28.7860 BFGS: 338 13:25:00 -1336.832684 27.7784 BFGS: 339 13:25:01 -1346.609482 25.3948 BFGS: 340 13:25:01 -1356.296617 29.1864 BFGS: 341 13:25:01 -1362.357701 29.9735 BFGS: 342 13:25:01 -1365.340180 29.3486 BFGS: 343 13:25:01 -1368.001975 26.6182 BFGS: 344 13:25:01 -1370.272499 23.8842 BFGS: 345 13:25:01 -1372.668619 20.4712 BFGS: 346 13:25:02 -1375.199866 16.8951 BFGS: 347 13:25:02 -1378.382014 17.0342 BFGS: 348 13:25:02 -1382.254455 17.0744 BFGS: 349 13:25:02 -1384.913540 13.0989 BFGS: 350 13:25:03 -1386.791889 9.7311 BFGS: 351 13:25:03 -1388.122038 8.1856 BFGS: 352 13:25:03 -1388.651820 8.2082 BFGS: 353 13:25:03 -1389.322326 9.1969 BFGS: 354 13:25:03 -1389.669121 8.0996 BFGS: 355 13:25:04 -1390.225392 8.1804 BFGS: 356 13:25:04 -1390.546896 9.2442 BFGS: 357 13:25:04 -1391.008377 10.6915 BFGS: 358 13:25:04 -1391.267660 11.2402 BFGS: 359 13:25:04 -1391.416710 10.3460 BFGS: 360 13:25:05 -1391.506942 9.7410 BFGS: 361 13:25:05 -1391.596082 8.9261 BFGS: 362 13:25:05 -1391.683319 8.5818 BFGS: 363 13:25:05 -1391.855687 7.8624 BFGS: 364 13:25:05 -1392.145611 6.7784 BFGS: 365 13:25:06 -1392.531175 4.9795 BFGS: 366 13:25:06 -1392.852390 3.1711 BFGS: 367 13:25:06 -1392.987631 2.1346 BFGS: 368 13:25:06 -1393.007748 2.0225 BFGS: 369 13:25:06 -1393.013929 1.9625 BFGS: 370 13:25:07 -1393.019899 1.8648 BFGS: 371 13:25:07 -1393.022774 1.9008 BFGS: 372 13:25:07 -1393.024560 1.9155 BFGS: 373 13:25:07 -1393.025522 1.9280 BFGS: 374 13:25:07 -1393.026513 1.9358 BFGS: 375 13:25:07 -1393.027221 1.9429 BFGS: 376 13:25:07 -1393.034050 1.9684 BFGS: 377 13:25:07 -1393.046694 1.9998 BFGS: 378 13:25:08 -1393.090500 2.0470 BFGS: 379 13:25:08 -1393.191574 2.3554 BFGS: 380 13:25:08 -1393.445820 3.3268 BFGS: 381 13:25:08 -1393.927185 4.0142 BFGS: 382 13:25:08 -1394.464701 3.4983 BFGS: 383 13:25:08 -1394.802331 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1.1493 BFGS: 1100 13:27:07 -1408.412517 1.1482 BFGS: 1101 13:27:07 -1408.447867 1.1449 BFGS: 1102 13:27:07 -1408.484020 1.1445 BFGS: 1103 13:27:07 -1408.520956 1.1429 BFGS: 1104 13:27:07 -1408.558722 1.1420 BFGS: 1105 13:27:07 -1408.597347 1.1407 BFGS: 1106 13:27:08 -1408.636866 1.1397 BFGS: 1107 13:27:08 -1408.677318 1.1384 BFGS: 1108 13:27:08 -1408.718739 1.1373 BFGS: 1109 13:27:08 -1408.761173 1.1361 BFGS: 1110 13:27:08 -1408.804660 1.1350 BFGS: 1111 13:27:08 -1408.849292 1.1338 BFGS: 1112 13:27:08 -1408.895163 1.1338 BFGS: 1113 13:27:08 -1408.942149 1.1316 BFGS: 1114 13:27:08 -1408.990417 1.1310 BFGS: 1115 13:27:08 -1409.039982 1.1296 BFGS: 1116 13:27:08 -1409.090931 1.1285 BFGS: 1117 13:27:08 -1409.143319 1.1274 BFGS: 1118 13:27:09 -1409.197228 1.1262 BFGS: 1119 13:27:09 -1409.252729 1.1251 BFGS: 1120 13:27:09 -1409.309911 1.1239 BFGS: 1121 13:27:09 -1409.368861 1.1229 BFGS: 1122 13:27:09 -1409.429678 1.1217 BFGS: 1123 13:27:09 -1409.492465 1.1207 BFGS: 1124 13:27:09 -1409.557340 1.1196 BFGS: 1125 13:27:09 -1409.624426 1.1186 BFGS: 1126 13:27:09 -1409.693861 1.1176 BFGS: 1127 13:27:09 -1409.765792 1.1167 BFGS: 1128 13:27:09 -1409.840387 1.1158 BFGS: 1129 13:27:09 -1409.917826 1.1150 BFGS: 1130 13:27:09 -1409.998312 1.1180 BFGS: 1131 13:27:09 -1410.082068 1.1558 BFGS: 1132 13:27:09 -1410.169347 1.1960 BFGS: 1133 13:27:09 -1410.260431 1.2386 BFGS: 1134 13:27:10 -1410.355643 1.2841 BFGS: 1135 13:27:10 -1410.455346 1.3327 BFGS: 1136 13:27:10 -1410.559961 1.3846 BFGS: 1137 13:27:10 -1410.669972 1.4403 BFGS: 1138 13:27:10 -1410.785949 1.5003 BFGS: 1139 13:27:10 -1410.908561 1.5650 BFGS: 1140 13:27:10 -1411.038607 1.6351 BFGS: 1141 13:27:10 -1411.177060 1.7035 BFGS: 1142 13:27:10 -1411.325786 1.7885 BFGS: 1143 13:27:10 -1411.485747 1.8806 BFGS: 1144 13:27:10 -1411.658716 1.9825 BFGS: 1145 13:27:10 -1411.847337 2.0957 BFGS: 1146 13:27:10 -1412.054939 2.2222 BFGS: 1147 13:27:10 -1412.286318 2.3653 BFGS: 1148 13:27:11 -1412.548309 2.5285 BFGS: 1149 13:27:11 -1412.851836 2.7279 BFGS: 1150 13:27:11 -1413.213123 2.9506 BFGS: 1151 13:27:11 -1413.661707 3.2188 BFGS: 1152 13:27:11 -1414.253018 3.5490 BFGS: 1153 13:27:11 -1415.103797 3.9895 BFGS: 1154 13:27:11 -1416.482956 5.5403 BFGS: 1155 13:27:11 -1418.611743 7.2082 BFGS: 1156 13:27:11 -1420.785296 5.1463 BFGS: 1157 13:27:11 -1420.982328 8.4636 BFGS: 1158 13:27:12 -1421.639935 4.8191 BFGS: 1159 13:27:12 -1421.906652 4.7113 BFGS: 1160 13:27:12 -1422.162842 4.6056 BFGS: 1161 13:27:12 -1422.412843 4.4952 BFGS: 1162 13:27:12 -1422.657981 4.3962 BFGS: 1163 13:27:12 -1422.899648 4.2984 BFGS: 1164 13:27:13 -1423.138814 4.2148 BFGS: 1165 13:27:13 -1423.376419 4.1362 BFGS: 1166 13:27:13 -1423.612090 4.0522 BFGS: 1167 13:27:13 -1423.846108 3.9695 BFGS: 1168 13:27:13 -1424.078391 3.8931 BFGS: 1169 13:27:13 -1424.308850 3.8122 BFGS: 1170 13:27:14 -1424.537500 3.7331 BFGS: 1171 13:27:14 -1424.763696 3.6542 BFGS: 1172 13:27:14 -1424.987457 3.5752 BFGS: 1173 13:27:14 -1425.208321 3.4947 BFGS: 1174 13:27:14 -1425.426040 3.4136 BFGS: 1175 13:27:14 -1425.640139 3.3298 BFGS: 1176 13:27:14 -1425.850264 3.2449 BFGS: 1177 13:27:15 -1426.056479 3.1704 BFGS: 1178 13:27:15 -1426.257655 3.0804 BFGS: 1179 13:27:15 -1426.453604 2.9856 BFGS: 1180 13:27:15 -1426.643649 2.8883 BFGS: 1181 13:27:15 -1426.827234 2.7859 BFGS: 1182 13:27:15 -1427.003830 2.6805 BFGS: 1183 13:27:15 -1427.172839 2.5694 BFGS: 1184 13:27:15 -1427.333721 2.4548 BFGS: 1185 13:27:15 -1427.485913 2.3355 BFGS: 1186 13:27:16 -1427.628736 2.2109 BFGS: 1187 13:27:16 -1427.761690 2.0788 BFGS: 1188 13:27:16 -1427.884132 1.9430 BFGS: 1189 13:27:16 -1427.995663 1.8075 BFGS: 1190 13:27:16 -1428.095785 1.6604 BFGS: 1191 13:27:16 -1428.183691 1.5056 BFGS: 1192 13:27:16 -1428.258905 1.3462 BFGS: 1193 13:27:16 -1428.320839 1.1778 BFGS: 1194 13:27:16 -1428.369332 1.0073 BFGS: 1195 13:27:17 -1428.404383 0.9424 BFGS: 1196 13:27:17 -1428.426778 0.9153 BFGS: 1197 13:27:17 -1428.439439 0.9209 BFGS: 1198 13:27:17 -1428.453148 0.9165 BFGS: 1199 13:27:17 -1428.491293 0.9643 BFGS: 1200 13:27:17 -1428.531271 1.0154 BFGS: 1201 13:27:17 -1428.567869 0.9463 BFGS: 1202 13:27:18 -1428.594743 1.0017 BFGS: 1203 13:27:18 -1428.609424 1.0220 BFGS: 1204 13:27:18 -1428.627262 1.0940 BFGS: 1205 13:27:18 -1428.651258 1.1405 BFGS: 1206 13:27:18 -1428.676621 1.2015 BFGS: 1207 13:27:18 -1428.703079 1.2390 BFGS: 1208 13:27:18 -1428.730426 1.2731 BFGS: 1209 13:27:19 -1428.758200 1.2999 BFGS: 1210 13:27:19 -1428.786763 1.3256 BFGS: 1211 13:27:19 -1428.815883 1.3473 BFGS: 1212 13:27:19 -1428.845459 1.3678 BFGS: 1213 13:27:19 -1428.875401 1.3869 BFGS: 1214 13:27:19 -1428.905624 1.4051 BFGS: 1215 13:27:19 -1428.936027 1.4222 BFGS: 1216 13:27:19 -1428.966477 1.4372 BFGS: 1217 13:27:20 -1428.996874 1.4444 BFGS: 1218 13:27:20 -1429.027004 1.4423 BFGS: 1219 13:27:20 -1429.056783 1.4290 BFGS: 1220 13:27:20 -1429.088962 1.4008 BFGS: 1221 13:27:20 -1429.127307 1.3587 BFGS: 1222 13:27:20 -1429.164290 1.3120 BFGS: 1223 13:27:20 -1429.203814 1.2586 BFGS: 1224 13:27:20 -1429.238213 1.2094 BFGS: 1225 13:27:20 -1429.281470 1.1529 BFGS: 1226 13:27:21 -1429.319456 1.1024 BFGS: 1227 13:27:21 -1429.357935 1.0968 BFGS: 1228 13:27:21 -1429.395921 1.1224 BFGS: 1229 13:27:21 -1429.433418 1.1474 BFGS: 1230 13:27:21 -1429.470374 1.1719 BFGS: 1231 13:27:21 -1429.506856 1.1961 BFGS: 1232 13:27:21 -1429.542255 1.2231 BFGS: 1233 13:27:22 -1429.578155 1.2504 BFGS: 1234 13:27:22 -1429.613263 1.2777 BFGS: 1235 13:27:22 -1429.648110 1.3041 BFGS: 1236 13:27:22 -1429.682570 1.3299 BFGS: 1237 13:27:22 -1429.716752 1.3550 BFGS: 1238 13:27:22 -1429.750663 1.3794 BFGS: 1239 13:27:22 -1429.784353 1.4029 BFGS: 1240 13:27:22 -1429.817846 1.4255 BFGS: 1241 13:27:22 -1429.851179 1.4472 BFGS: 1242 13:27:22 -1429.884376 1.4680 BFGS: 1243 13:27:22 -1429.917467 1.4878 BFGS: 1244 13:27:23 -1429.950473 1.5067 BFGS: 1245 13:27:23 -1429.983418 1.5245 BFGS: 1246 13:27:23 -1430.016320 1.5413 BFGS: 1247 13:27:23 -1430.049198 1.5571 BFGS: 1248 13:27:23 -1430.082067 1.5719 BFGS: 1249 13:27:23 -1430.114940 1.5856 BFGS: 1250 13:27:23 -1430.147829 1.5983 BFGS: 1251 13:27:23 -1430.180745 1.6100 BFGS: 1252 13:27:23 -1430.213694 1.6207 BFGS: 1253 13:27:23 -1430.246683 1.6303 BFGS: 1254 13:27:23 -1430.279833 1.6389 BFGS: 1255 13:27:23 -1430.312650 1.6476 BFGS: 1256 13:27:24 -1430.345975 1.6539 BFGS: 1257 13:27:24 -1430.378873 1.6605 BFGS: 1258 13:27:24 -1430.412380 1.6645 BFGS: 1259 13:27:24 -1430.445313 1.6693 BFGS: 1260 13:27:24 -1430.479052 1.6710 BFGS: 1261 13:27:24 -1430.511911 1.6743 BFGS: 1262 13:27:25 -1430.545979 1.6760 BFGS: 1263 13:27:25 -1430.578573 1.6872 BFGS: 1264 13:27:25 -1430.613156 1.6925 BFGS: 1265 13:27:25 -1430.645200 1.7045 BFGS: 1266 13:27:25 -1430.680614 1.7069 BFGS: 1267 13:27:25 -1430.710591 1.7262 BFGS: 1268 13:27:25 -1430.744771 1.7297 BFGS: 1269 13:27:25 -1430.777133 1.7385 BFGS: 1270 13:27:25 -1430.810965 1.7423 BFGS: 1271 13:27:26 -1430.843734 1.7490 BFGS: 1272 13:27:26 -1430.877294 1.7525 BFGS: 1273 13:27:26 -1430.910138 1.7577 BFGS: 1274 13:27:26 -1430.943454 1.7605 BFGS: 1275 13:27:26 -1430.976188 1.7643 BFGS: 1276 13:27:26 -1431.009237 1.7661 BFGS: 1277 13:27:26 -1431.041748 1.7667 BFGS: 1278 13:27:26 -1431.074171 1.7683 BFGS: 1279 13:27:26 -1431.106614 1.7687 BFGS: 1280 13:27:26 -1431.138686 1.7692 BFGS: 1281 13:27:26 -1431.170766 1.7682 BFGS: 1282 13:27:26 -1431.202378 1.7674 BFGS: 1283 13:27:27 -1431.234066 1.7624 BFGS: 1284 13:27:27 -1431.265389 1.7594 BFGS: 1285 13:27:27 -1431.296205 1.7567 BFGS: 1286 13:27:27 -1431.327029 1.7521 BFGS: 1287 13:27:27 -1431.357142 1.7486 BFGS: 1288 13:27:27 -1431.387536 1.7417 BFGS: 1289 13:27:27 -1431.416728 1.7381 BFGS: 1290 13:27:27 -1431.447220 1.7296 BFGS: 1291 13:27:27 -1431.473101 1.7388 BFGS: 1292 13:27:27 -1431.504441 1.7173 BFGS: 1293 13:27:28 -1431.530656 1.7191 BFGS: 1294 13:27:28 -1431.559617 1.7046 BFGS: 1295 13:27:28 -1431.586743 1.6976 BFGS: 1296 13:27:28 -1431.612818 1.6935 BFGS: 1297 13:27:28 -1431.640340 1.6821 BFGS: 1298 13:27:28 -1431.666422 1.6742 BFGS: 1299 13:27:28 -1431.692889 1.6627 BFGS: 1300 13:27:28 -1431.719132 1.6501 BFGS: 1301 13:27:28 -1431.744875 1.6386 BFGS: 1302 13:27:29 -1431.771003 1.6596 BFGS: 1303 13:27:29 -1431.795638 1.7107 BFGS: 1304 13:27:29 -1431.821488 1.7721 BFGS: 1305 13:27:29 -1431.845952 1.8267 BFGS: 1306 13:27:29 -1431.871198 1.8867 BFGS: 1307 13:27:29 -1431.895189 1.9404 BFGS: 1308 13:27:29 -1431.919915 1.9986 BFGS: 1309 13:27:29 -1431.941639 2.0397 BFGS: 1310 13:27:29 -1431.966192 2.0969 BFGS: 1311 13:27:29 -1431.988082 2.1365 BFGS: 1312 13:27:29 -1432.010688 2.1813 BFGS: 1313 13:27:29 -1432.032401 2.2203 BFGS: 1314 13:27:30 -1432.054507 2.2614 BFGS: 1315 13:27:30 -1432.075636 2.2967 BFGS: 1316 13:27:30 -1432.097015 2.3336 BFGS: 1317 13:27:30 -1432.117209 2.3638 BFGS: 1318 13:27:30 -1432.137649 2.3960 BFGS: 1319 13:27:30 -1432.156459 2.4195 BFGS: 1320 13:27:30 -1432.175760 2.4476 BFGS: 1321 13:27:30 -1432.192449 2.4621 BFGS: 1322 13:27:30 -1432.210487 2.4900 BFGS: 1323 13:27:30 -1432.224259 2.4910 BFGS: 1324 13:27:31 -1432.238962 2.5145 BFGS: 1325 13:27:31 -1432.247036 2.5008 BFGS: 1326 13:27:31 -1432.254383 2.5310 BFGS: 1327 13:27:31 -1432.258146 2.5346 BFGS: 1328 13:27:31 -1432.261196 2.5897 BFGS: 1329 13:27:31 -1432.263297 2.6656 BFGS: 1330 13:27:31 -1432.265547 2.7828 BFGS: 1331 13:27:31 -1432.266458 2.8617 BFGS: 1332 13:27:31 -1432.266802 2.8682 BFGS: 1333 13:27:32 -1432.267229 2.8629 BFGS: 1334 13:27:32 -1432.267360 2.8545 BFGS: 1335 13:27:32 -1432.267634 2.8216 BFGS: 1336 13:27:32 -1432.267887 2.7828 BFGS: 1337 13:27:32 -1432.268167 2.7468 BFGS: 1338 13:27:32 -1432.268656 2.7068 BFGS: 1339 13:27:32 -1432.269734 2.6544 BFGS: 1340 13:27:32 -1432.272211 2.6817 BFGS: 1341 13:27:32 -1432.277910 2.7448 BFGS: 1342 13:27:32 -1432.291135 2.8400 BFGS: 1343 13:27:32 -1432.313541 2.8555 BFGS: 1344 13:27:32 -1432.343478 2.8172 BFGS: 1345 13:27:33 -1432.391962 2.6927 BFGS: 1346 13:27:33 -1432.454738 2.5067 BFGS: 1347 13:27:33 -1432.531998 2.2585 BFGS: 1348 13:27:33 -1432.624091 1.9470 BFGS: 1349 13:27:33 -1432.732799 1.5530 BFGS: 1350 13:27:33 -1432.858915 1.2643 BFGS: 1351 13:27:33 -1432.992732 1.3290 BFGS: 1352 13:27:33 -1433.025022 1.3575 BFGS: 1353 13:27:33 -1433.043746 1.3795 BFGS: 1354 13:27:33 -1433.049020 1.3810 BFGS: 1355 13:27:33 -1433.049879 1.3760 BFGS: 1356 13:27:33 -1433.050216 1.3726 BFGS: 1357 13:27:34 -1433.050471 1.3711 BFGS: 1358 13:27:34 -1433.050622 1.3717 BFGS: 1359 13:27:34 -1433.050720 1.3741 BFGS: 1360 13:27:34 -1433.050767 1.3760 BFGS: 1361 13:27:34 -1433.050793 1.3780 BFGS: 1362 13:27:34 -1433.050803 1.3786 BFGS: 1363 13:27:34 -1433.050808 1.3794 BFGS: 1364 13:27:34 -1433.050809 1.3793 BFGS: 1365 13:27:34 -1433.050810 1.3790 BFGS: 1366 13:27:34 -1433.050811 1.3788 BFGS: 1367 13:27:34 -1433.050812 1.3783 BFGS: 1368 13:27:34 -1433.050815 1.3777 BFGS: 1369 13:27:34 -1433.050823 1.3768 BFGS: 1370 13:27:35 -1433.050841 1.3755 BFGS: 1371 13:27:35 -1433.050892 1.3733 BFGS: 1372 13:27:35 -1433.051022 1.3698 BFGS: 1373 13:27:35 -1433.051366 1.3643 BFGS: 1374 13:27:35 -1433.052265 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1.6208 BFGS: 1400 13:27:37 -1434.186387 1.6687 BFGS: 1401 13:27:38 -1434.268278 1.7159 BFGS: 1402 13:27:38 -1434.433926 1.8429 BFGS: 1403 13:27:38 -1434.548369 1.9091 BFGS: 1404 13:27:38 -1434.725137 2.0101 BFGS: 1405 13:27:38 -1434.881606 2.0797 BFGS: 1406 13:27:38 -1435.049336 2.1361 BFGS: 1407 13:27:38 -1435.228258 2.1827 BFGS: 1408 13:27:38 -1435.398132 2.2455 BFGS: 1409 13:27:38 -1435.554989 2.2864 BFGS: 1410 13:27:38 -1435.714288 2.3028 BFGS: 1411 13:27:39 -1435.866874 2.3025 BFGS: 1412 13:27:39 -1436.026325 2.2680 BFGS: 1413 13:27:39 -1436.163276 2.2484 BFGS: 1414 13:27:39 -1436.315275 2.1919 BFGS: 1415 13:27:39 -1436.446160 2.1561 BFGS: 1416 13:27:39 -1436.594694 2.0778 BFGS: 1417 13:27:39 -1436.723027 2.0230 BFGS: 1418 13:27:39 -1436.865757 1.9331 BFGS: 1419 13:27:39 -1436.981827 1.8918 BFGS: 1420 13:27:39 -1437.127240 1.7884 BFGS: 1421 13:27:39 -1437.246933 1.7306 BFGS: 1422 13:27:40 -1437.387807 1.6164 BFGS: 1423 13:27:40 -1437.498613 1.5705 BFGS: 1424 13:27:40 -1437.629812 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2.0032 BFGS: 1500 13:27:46 -1444.348925 2.0097 BFGS: 1501 13:27:46 -1444.437449 2.0163 BFGS: 1502 13:27:46 -1444.525969 2.0228 BFGS: 1503 13:27:46 -1444.614482 2.0293 BFGS: 1504 13:27:47 -1444.702985 2.0357 BFGS: 1505 13:27:47 -1444.791478 2.0421 BFGS: 1506 13:27:47 -1444.879959 2.0485 BFGS: 1507 13:27:47 -1444.968427 2.0547 BFGS: 1508 13:27:47 -1445.056881 2.0609 BFGS: 1509 13:27:47 -1445.145320 2.0671 BFGS: 1510 13:27:47 -1445.233744 2.0732 BFGS: 1511 13:27:47 -1445.322153 2.0792 BFGS: 1512 13:27:47 -1445.410544 2.0852 BFGS: 1513 13:27:47 -1445.498918 2.0911 BFGS: 1514 13:27:48 -1445.587273 2.0969 BFGS: 1515 13:27:48 -1445.675610 2.1026 BFGS: 1516 13:27:48 -1445.763926 2.1083 BFGS: 1517 13:27:48 -1445.852229 2.1179 BFGS: 1518 13:27:48 -1445.941457 2.1359 BFGS: 1519 13:27:48 -1446.026820 2.0612 BFGS: 1520 13:27:48 -1446.115498 2.0628 BFGS: 1521 13:27:48 -1446.210213 2.1506 BFGS: 1522 13:27:48 -1446.292632 2.0809 BFGS: 1523 13:27:49 -1446.378618 2.0566 BFGS: 1524 13:27:49 -1446.465969 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2.6381 BFGS: 1600 13:27:56 -1453.047209 2.6416 BFGS: 1601 13:27:56 -1453.130631 2.6449 BFGS: 1602 13:27:56 -1453.215872 2.6634 BFGS: 1603 13:27:56 -1453.306594 2.7332 BFGS: 1604 13:27:56 -1453.385160 2.6957 BFGS: 1605 13:27:56 -1453.467027 2.6885 BFGS: 1606 13:27:56 -1453.549539 2.6877 BFGS: 1607 13:27:56 -1453.632161 2.6886 BFGS: 1608 13:27:57 -1453.714724 2.6901 BFGS: 1609 13:27:57 -1453.797172 2.6916 BFGS: 1610 13:27:57 -1453.879486 2.6931 BFGS: 1611 13:27:57 -1453.961660 2.6944 BFGS: 1612 13:27:57 -1454.043691 2.6956 BFGS: 1613 13:27:57 -1454.125579 2.6966 BFGS: 1614 13:27:57 -1454.207321 2.6975 BFGS: 1615 13:27:57 -1454.288925 2.7001 BFGS: 1616 13:27:57 -1454.371138 2.7055 BFGS: 1617 13:27:57 -1454.452871 2.7088 BFGS: 1618 13:27:57 -1454.534286 2.7105 BFGS: 1619 13:27:58 -1454.615467 2.7113 BFGS: 1620 13:27:58 -1454.696456 2.7116 BFGS: 1621 13:27:58 -1454.777273 2.7116 BFGS: 1622 13:27:58 -1454.857927 2.7114 BFGS: 1623 13:27:58 -1454.938423 2.7110 BFGS: 1624 13:27:58 -1455.018763 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3.0045 BFGS: 1775 13:28:12 -1465.979419 3.0106 BFGS: 1776 13:28:13 -1466.049659 3.0166 BFGS: 1777 13:28:13 -1466.119910 3.0226 BFGS: 1778 13:28:13 -1466.190172 3.0285 BFGS: 1779 13:28:13 -1466.260446 3.0344 BFGS: 1780 13:28:13 -1466.330731 3.0404 BFGS: 1781 13:28:13 -1466.401029 3.0463 BFGS: 1782 13:28:13 -1466.471338 3.0522 BFGS: 1783 13:28:13 -1466.541660 3.0581 BFGS: 1784 13:28:13 -1466.611994 3.0641 BFGS: 1785 13:28:14 -1466.682361 3.0700 BFGS: 1786 13:28:14 -1466.752623 3.0721 BFGS: 1787 13:28:14 -1466.823018 3.0783 BFGS: 1788 13:28:14 -1466.893428 3.0842 BFGS: 1789 13:28:14 -1466.963854 3.0901 BFGS: 1790 13:28:14 -1467.034297 3.0960 BFGS: 1791 13:28:14 -1467.104755 3.1019 BFGS: 1792 13:28:14 -1467.175261 3.1077 BFGS: 1793 13:28:14 -1467.245630 3.1124 BFGS: 1794 13:28:14 -1467.316176 3.1185 BFGS: 1795 13:28:15 -1467.386787 3.1246 BFGS: 1796 13:28:15 -1467.457530 3.1316 BFGS: 1797 13:28:15 -1467.528257 3.1376 BFGS: 1798 13:28:15 -1467.598999 3.1437 BFGS: 1799 13:28:15 -1467.669758 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2996 13:30:01 -1558.687929 7.3128 BFGS: 2997 13:30:01 -1558.700192 7.3093 BFGS: 2998 13:30:01 -1558.712097 7.3057 BFGS: 2999 13:30:01 -1558.723646 7.3017 BFGS: 3000 13:30:01 -1558.734839 7.2975 BFGS: 3001 13:30:01 -1558.745678 7.2930 BFGS: 3002 13:30:01 -1558.756164 7.2883 BFGS: 3003 13:30:02 -1558.766298 7.2833 BFGS: 3004 13:30:02 -1558.776082 7.2780 BFGS: 3005 13:30:02 -1558.785518 7.2724 BFGS: 3006 13:30:02 -1558.794605 7.2666 BFGS: 3007 13:30:02 -1558.803346 7.2604 BFGS: 3008 13:30:02 -1558.811742 7.2540 BFGS: 3009 13:30:02 -1558.819795 7.2472 BFGS: 3010 13:30:02 -1558.827505 7.2513 BFGS: 3011 13:30:02 -1558.834876 7.2564 BFGS: 3012 13:30:02 -1558.841908 7.2616 BFGS: 3013 13:30:03 -1558.848604 7.2663 BFGS: 3014 13:30:03 -1558.854969 7.2714 BFGS: 3015 13:30:03 -1558.861002 7.2768 BFGS: 3016 13:30:03 -1558.866701 7.2822 BFGS: 3017 13:30:03 -1558.872071 7.2877 BFGS: 3018 13:30:03 -1558.877114 7.2932 BFGS: 3019 13:30:03 -1558.881833 7.2988 BFGS: 3020 13:30:03 -1558.886231 7.3044 BFGS: 3021 13:30:03 -1558.890312 7.3101 BFGS: 3022 13:30:03 -1558.894079 7.3159 BFGS: 3023 13:30:03 -1558.897539 7.3218 BFGS: 3024 13:30:04 -1558.900697 7.3277 BFGS: 3025 13:30:04 -1558.903563 7.3338 BFGS: 3026 13:30:04 -1558.906158 7.3376 BFGS: 3027 13:30:04 -1558.908496 7.3427 BFGS: 3028 13:30:04 -1558.910621 7.3509 BFGS: 3029 13:30:04 -1558.912625 7.3573 BFGS: 3030 13:30:04 -1558.914806 7.3668 BFGS: 3031 13:30:04 -1558.917186 7.3722 BFGS: 3032 13:30:04 -1558.920701 7.3763 BFGS: 3033 13:30:04 -1558.923497 7.3743 BFGS: 3034 13:30:05 -1558.925352 7.3717 BFGS: 3035 13:30:05 -1558.926700 7.3683 BFGS: 3036 13:30:05 -1558.927636 7.3651 BFGS: 3037 13:30:05 -1558.928229 7.3620 BFGS: 3038 13:30:05 -1558.928504 7.3607 BFGS: 3039 13:30:05 -1558.928628 7.3601 BFGS: 3040 13:30:05 -1558.928675 7.3609 BFGS: 3041 13:30:05 -1558.928794 7.3651 BFGS: 3042 13:30:05 -1558.928846 7.3685 BFGS: 3043 13:30:05 -1558.928874 7.3710 BFGS: 3044 13:30:05 -1558.928882 7.3714 BFGS: 3045 13:30:05 -1558.928887 7.3713 BFGS: 3046 13:30:05 -1558.928890 7.3711 BFGS: 3047 13:30:06 -1558.928893 7.3705 BFGS: 3048 13:30:06 -1558.928894 7.3703 BFGS: 3049 13:30:06 -1558.928895 7.3700 BFGS: 3050 13:30:06 -1558.928896 7.3700 BFGS: 3051 13:30:06 -1558.928896 7.3700 BFGS: 3052 13:30:06 -1558.928897 7.3702 BFGS: 3053 13:30:06 -1558.928897 7.3703 BFGS: 3054 13:30:06 -1558.928897 7.3704 BFGS: 3055 13:30:06 -1558.928897 7.3705 BFGS: 3056 13:30:06 -1558.928897 7.3705 BFGS: 3057 13:30:06 -1558.928897 7.3706 BFGS: 3058 13:30:06 -1558.928897 7.3706 BFGS: 3059 13:30:06 -1558.928897 7.3706 BFGS: 3060 13:30:07 -1558.928897 7.3706 BFGS: 3061 13:30:07 -1558.928897 7.3706 BFGS: 3062 13:30:07 -1558.928897 7.3706 BFGS: 3063 13:30:07 -1558.928897 7.3706 BFGS: 3064 13:30:07 -1558.928897 7.3706 BFGS: 3065 13:30:07 -1558.928897 7.3706 BFGS: 3066 13:30:07 -1558.928897 7.3706 BFGS: 3067 13:30:07 -1558.928897 7.3707 BFGS: 3068 13:30:07 -1558.928897 7.3707 BFGS: 3069 13:30:07 -1558.928897 7.3708 BFGS: 3070 13:30:07 -1558.928898 7.3709 BFGS: 3071 13:30:07 -1558.928900 7.3711 BFGS: 3072 13:30:07 -1558.928905 7.3714 BFGS: 3073 13:30:08 -1558.928919 7.3718 BFGS: 3074 13:30:08 -1558.928954 7.3726 BFGS: 3075 13:30:08 -1558.929046 7.3737 BFGS: 3076 13:30:08 -1558.929285 7.3755 BFGS: 3077 13:30:08 -1558.929912 7.3782 BFGS: 3078 13:30:08 -1558.931549 7.3825 BFGS: 3079 13:30:08 -1558.935829 7.3890 BFGS: 3080 13:30:08 -1558.947026 7.3987 BFGS: 3081 13:30:08 -1558.970282 7.4093 BFGS: 3082 13:30:08 -1559.009907 7.4186 BFGS: 3083 13:30:09 -1559.071658 7.4249 BFGS: 3084 13:30:09 -1559.160649 7.4309 BFGS: 3085 13:30:09 -1559.279365 7.4353 BFGS: 3086 13:30:09 -1559.430729 7.4377 BFGS: 3087 13:30:09 -1559.617077 7.4403 BFGS: 3088 13:30:09 -1559.838277 7.4392 BFGS: 3089 13:30:09 -1560.099202 7.4343 BFGS: 3090 13:30:09 -1560.397165 7.4279 BFGS: 3091 13:30:09 -1560.731899 7.4190 BFGS: 3092 13:30:09 -1561.102195 7.4080 BFGS: 3093 13:30:09 -1561.506612 7.3948 BFGS: 3094 13:30:09 -1561.943234 7.3794 BFGS: 3095 13:30:09 -1562.409905 7.3619 BFGS: 3096 13:30:10 -1562.904300 7.3425 BFGS: 3097 13:30:10 -1563.424044 7.3212 BFGS: 3098 13:30:10 -1563.966793 7.2985 BFGS: 3099 13:30:10 -1564.531396 7.2736 BFGS: 3100 13:30:10 -1565.113453 7.2471 BFGS: 3101 13:30:10 -1565.712103 7.2191 BFGS: 3102 13:30:10 -1566.325614 7.1895 BFGS: 3103 13:30:10 -1566.952497 7.1623 BFGS: 3104 13:30:10 -1567.587131 7.1298 BFGS: 3105 13:30:10 -1568.241503 7.0964 BFGS: 3106 13:30:10 -1568.901850 7.0887 BFGS: 3107 13:30:10 -1569.567949 7.0797 BFGS: 3108 13:30:11 -1570.240969 7.0685 BFGS: 3109 13:30:11 -1570.920105 7.0563 BFGS: 3110 13:30:11 -1571.593217 7.0414 BFGS: 3111 13:30:11 -1572.280232 7.0240 BFGS: 3112 13:30:11 -1572.972416 7.0038 BFGS: 3113 13:30:11 -1573.668572 6.9814 BFGS: 3114 13:30:11 -1574.367460 6.9568 BFGS: 3115 13:30:11 -1575.068552 6.9301 BFGS: 3116 13:30:11 -1575.771269 6.9013 BFGS: 3117 13:30:11 -1576.475157 6.8704 BFGS: 3118 13:30:11 -1577.179764 6.8376 BFGS: 3119 13:30:11 -1577.884923 6.8029 BFGS: 3120 13:30:11 -1578.575990 6.7687 BFGS: 3121 13:30:12 -1579.278728 6.7312 BFGS: 3122 13:30:12 -1579.981198 6.6914 BFGS: 3123 13:30:12 -1580.683668 6.6511 BFGS: 3124 13:30:12 -1581.382279 6.6066 BFGS: 3125 13:30:12 -1582.082686 6.5608 BFGS: 3126 13:30:12 -1582.779369 6.5130 BFGS: 3127 13:30:12 -1583.474649 6.4636 BFGS: 3128 13:30:12 -1584.166553 6.4123 BFGS: 3129 13:30:12 -1584.855771 6.3594 BFGS: 3130 13:30:12 -1585.541348 6.3048 BFGS: 3131 13:30:12 -1586.223424 6.2484 BFGS: 3132 13:30:12 -1586.901582 6.1951 BFGS: 3133 13:30:12 -1587.562968 6.1355 BFGS: 3134 13:30:13 -1588.232161 6.0743 BFGS: 3135 13:30:13 -1588.894823 6.0110 BFGS: 3136 13:30:13 -1589.555805 5.9465 BFGS: 3137 13:30:13 -1590.209578 5.8810 BFGS: 3138 13:30:13 -1590.853603 5.8148 BFGS: 3139 13:30:13 -1591.495403 5.7455 BFGS: 3140 13:30:13 -1592.132082 5.6750 BFGS: 3141 13:30:13 -1592.762811 5.6022 BFGS: 3142 13:30:13 -1593.387256 5.5328 BFGS: 3143 13:30:13 -1594.020453 5.4521 BFGS: 3144 13:30:13 -1594.633939 5.3748 BFGS: 3145 13:30:13 -1595.239235 5.2955 BFGS: 3146 13:30:14 -1595.834188 5.2163 BFGS: 3147 13:30:14 -1596.417324 5.1354 BFGS: 3148 13:30:14 -1596.995499 5.0554 BFGS: 3149 13:30:14 -1597.569137 4.9769 BFGS: 3150 13:30:14 -1598.133106 4.8860 BFGS: 3151 13:30:14 -1598.687384 4.7973 BFGS: 3152 13:30:14 -1599.232426 4.7154 BFGS: 3153 13:30:14 -1599.766014 4.6199 BFGS: 3154 13:30:14 -1600.279474 4.5310 BFGS: 3155 13:30:14 -1600.789770 4.4421 BFGS: 3156 13:30:14 -1601.283753 4.3496 BFGS: 3157 13:30:14 -1601.784584 4.2554 BFGS: 3158 13:30:14 -1602.259508 4.1591 BFGS: 3159 13:30:15 -1602.739062 4.0646 BFGS: 3160 13:30:15 -1603.193478 3.9623 BFGS: 3161 13:30:15 -1603.659035 3.8656 BFGS: 3162 13:30:15 -1604.092258 3.7584 BFGS: 3163 13:30:15 -1604.529482 3.6624 BFGS: 3164 13:30:15 -1604.941559 3.5498 BFGS: 3165 13:30:15 -1605.355080 3.4520 BFGS: 3166 13:30:15 -1605.749455 3.3344 BFGS: 3167 13:30:15 -1606.133651 3.2411 BFGS: 3168 13:30:15 -1606.509019 3.1162 BFGS: 3169 13:30:15 -1606.864696 3.0178 BFGS: 3170 13:30:15 -1607.218165 2.8923 BFGS: 3171 13:30:16 -1607.545652 2.7896 BFGS: 3172 13:30:16 -1607.874514 2.6625 BFGS: 3173 13:30:16 -1608.174879 2.5645 BFGS: 3174 13:30:16 -1608.482401 2.4376 BFGS: 3175 13:30:16 -1608.756936 2.3242 BFGS: 3176 13:30:16 -1609.026527 2.2020 BFGS: 3177 13:30:16 -1609.274030 2.0868 BFGS: 3178 13:30:16 -1609.515563 1.9646 BFGS: 3179 13:30:16 -1609.736299 1.8470 BFGS: 3180 13:30:16 -1609.943831 1.7293 BFGS: 3181 13:30:16 -1610.134424 1.6137 BFGS: 3182 13:30:16 -1610.316459 1.4965 BFGS: 3183 13:30:16 -1610.481657 1.3746 BFGS: 3184 13:30:17 -1610.635599 1.2508 BFGS: 3185 13:30:17 -1610.771833 1.1417 BFGS: 3186 13:30:17 -1610.896872 1.0173 BFGS: 3187 13:30:17 -1611.003453 0.9113 BFGS: 3188 13:30:17 -1611.099923 0.8088 BFGS: 3189 13:30:17 -1611.179720 0.6896 BFGS: 3190 13:30:17 -1611.248542 0.5992 BFGS: 3191 13:30:17 -1611.301462 0.4735 BFGS: 3192 13:30:17 -1611.343770 0.3929 BFGS: 3193 13:30:17 -1611.371742 0.2577 BFGS: 3194 13:30:17 -1611.389823 0.1968 BFGS: 3195 13:30:18 -1611.396611 0.0929 BFGS: 3196 13:30:18 -1611.397287 0.0644 BFGS: 3197 13:30:18 -1611.397460 0.0301 BFGS: 3198 13:30:18 -1611.397514 0.0218 BFGS: 3199 13:30:18 -1611.397556 0.0229 BFGS: 3200 13:30:18 -1611.397566 0.0143 BFGS: 3201 13:30:18 -1611.397573 0.0096 BFGS: 3202 13:30:18 -1611.397580 0.0038 BFGS: 3203 13:30:18 -1611.397581 0.0017 BFGS: 3204 13:30:18 -1611.397582 0.0002 BFGS: 3205 13:30:18 -1611.397582 0.0002 BFGS: 3206 13:30:19 -1611.397582 0.0001 BFGS: 3207 13:30:19 -1611.397582 0.0000 BFGS: 3208 13:30:19 -1611.397582 0.0000 BFGS: 3209 13:30:19 -1611.397582 0.0000 BFGS: 3210 13:30:19 -1611.397582 0.0000 BFGS: 3211 13:30:19 -1611.397582 0.0000 BFGS: 3212 13:30:19 -1611.397582 0.0000 BFGS: 3213 13:30:19 -1611.397582 0.0000 BFGS: 3214 13:30:19 -1611.397582 0.0000 Minimization converged after 3214 steps. Maximum force component: 1.7680054304424195e-08 eV/Angstrom Maximum stress component: 4.121315458376146e-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', '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 = [[0. 0. 0.0404756 ] [0.66666667 0.33333333 0.37380894] [0.33333333 0.66666667 0.70714227] [0. 1. 0.9595244 ] [0.66666667 0.33333333 0.29285773] [0.33333333 0.66666667 0.62619106] [0.81460134 0.88203326 0.49220858] [0.11796674 0.93256808 0.49220858] [0.06743192 0.18539866 0.49220858] [0.48126801 0.2153666 0.82554191] [0.7846334 0.26590141 0.82554191] [0.73409859 0.51873199 0.82554191] [0.14793468 0.54869993 0.15887524] [0.45130007 0.59923475 0.15887524] [0.40076525 0.85206532 0.15887524] [0.18539866 0.11796674 0.50779142] [0.88203326 0.06743192 0.50779142] [0.93256808 0.81460134 0.50779142] [0.85206532 0.45130007 0.84112476] [0.54869993 0.40076525 0.84112476] [0.59923475 0.14793468 0.84112476] [0.51873199 0.7846334 0.17445809] [0.2153666 0.73409859 0.17445809] [0.26590141 0.48126801 0.17445809] [0.76815786 0.76933035 0.41282261] [0.23066965 0.99882752 0.41282261] [0.00117248 0.23184214 0.41282261] [0.43482453 0.10266368 0.74615594] [0.89733632 0.33216085 0.74615594] [0.66783915 0.56517547 0.74615594] [0.1014912 0.43599701 0.07948928] [0.56400299 0.66549418 0.07948928] [0.33450582 0.8985088 0.07948928] [0.23184214 0.23066965 0.58717739] [0.76933035 0.00117248 0.58717739] [0.99882752 0.76815786 0.58717739] [0.8985088 0.56400299 0.92051072] [0.43599701 0.33450582 0.92051072] [0.66549418 0.1014912 0.92051072] [0.56517547 0.89733632 0.25384406] [0.10266368 0.66783915 0.25384406] [0.33216085 0.43482453 0.25384406] [0.90522406 0.9818634 0.56847639] [0.0181366 0.92336066 0.56847639] [0.07663934 0.09477594 0.56847639] [0.57189073 0.31519673 0.90180973] [0.68480327 0.256694 0.90180973] [0.743306 0.42810927 0.90180973] [0.23855739 0.64853006 0.23514306] [0.35146994 0.59002733 0.23514306] [0.40997267 0.76144261 0.23514306] [0.09477594 0.0181366 0.43152361] [0.9818634 0.07663934 0.43152361] [0.92336066 0.90522406 0.43152361] [0.76144261 0.35146994 0.76485694] [0.64853006 0.40997267 0.76485694] [0.59002733 0.23855739 0.76485694] [0.42810927 0.68480327 0.09819027] [0.31519673 0.743306 0.09819027] [0.256694 0.57189073 0.09819027] [0. 1. 0.2235103 ] [0.66666667 0.33333333 0.55684364] [0.33333333 0.66666667 0.89017697] [0. 0. 0.7764897 ] [0.66666667 0.33333333 0.10982303] [0.33333333 0.66666667 0.44315636] [0.76559784 0.97280696 0.36435335] [0.02719304 0.79279088 0.36435335] [0.20720912 0.23440216 0.36435335] [0.43226451 0.3061403 0.69768669] [0.6938597 0.12612421 0.69768669] [0.87387579 0.56773549 0.69768669] [0.09893117 0.63947363 0.03102002] [0.36052637 0.45945754 0.03102002] [0.54054246 0.90106883 0.03102002] [0.23440216 0.02719304 0.63564665] [0.97280696 0.20720912 0.63564665] [0.79279088 0.76559784 0.63564665] [0.90106883 0.36052637 0.96897998] [0.63947363 0.54054246 0.96897998] [0.45945754 0.09893117 0.96897998] [0.56773549 0.6938597 0.30231331] [0.3061403 0.87387579 0.30231331] [0.12612421 0.43226451 0.30231331]] cellpar = Cell([[7.851534305871683, 3.2308812861809186, -4.479692149107249e-16], [-6.723792423380279, 5.1841875244788325, -1.2262525485444638e-15], [-1.6797639971873582e-15, -7.330822103743724e-16, 7.539036829565468]]) forces = [[-4.73209699e-25 -2.06517953e-25 2.12383645e-09] [-4.73209521e-25 -2.06517988e-25 2.12383645e-09] [-4.73209496e-25 -2.06518007e-25 2.12383645e-09] [ 4.73209435e-25 2.06517953e-25 -2.12383645e-09] [ 4.73209435e-25 2.06517953e-25 -2.12383645e-09] [ 4.73209435e-25 2.06517953e-25 -2.12383645e-09] [ 1.84457471e-10 -3.18576230e-09 -2.27226104e-09] [ 2.66672235e-09 1.75262601e-09 -2.27226104e-09] [-2.85117982e-09 1.43313630e-09 -2.27226104e-09] [ 1.84457471e-10 -3.18576230e-09 -2.27226104e-09] [ 2.66672235e-09 1.75262601e-09 -2.27226104e-09] [-2.85117982e-09 1.43313630e-09 -2.27226104e-09] [ 1.84457471e-10 -3.18576230e-09 -2.27226104e-09] [ 2.66672235e-09 1.75262601e-09 -2.27226104e-09] [-2.85117982e-09 1.43313630e-09 -2.27226104e-09] [-1.84457471e-10 3.18576230e-09 2.27226104e-09] [-2.66672235e-09 -1.75262601e-09 2.27226104e-09] [ 2.85117982e-09 -1.43313630e-09 2.27226104e-09] [-1.84457471e-10 3.18576230e-09 2.27226104e-09] [-2.66672235e-09 -1.75262601e-09 2.27226104e-09] [ 2.85117982e-09 -1.43313630e-09 2.27226104e-09] [-1.84457471e-10 3.18576230e-09 2.27226104e-09] [-2.66672235e-09 -1.75262601e-09 2.27226104e-09] [ 2.85117982e-09 -1.43313630e-09 2.27226104e-09] [-1.15673218e-09 -2.36769559e-09 9.58398015e-10] [ 2.62885062e-09 1.82088345e-10 9.58398015e-10] [-1.47211844e-09 2.18560725e-09 9.58398015e-10] [-1.15673218e-09 -2.36769559e-09 9.58398015e-10] [ 2.62885062e-09 1.82088345e-10 9.58398015e-10] [-1.47211844e-09 2.18560725e-09 9.58398015e-10] [-1.15673218e-09 -2.36769559e-09 9.58398015e-10] [ 2.62885062e-09 1.82088345e-10 9.58398015e-10] [-1.47211844e-09 2.18560725e-09 9.58398015e-10] [ 1.15673218e-09 2.36769559e-09 -9.58398015e-10] [-2.62885062e-09 -1.82088345e-10 -9.58398015e-10] [ 1.47211844e-09 -2.18560725e-09 -9.58398015e-10] [ 1.15673218e-09 2.36769559e-09 -9.58398015e-10] [-2.62885062e-09 -1.82088345e-10 -9.58398015e-10] [ 1.47211844e-09 -2.18560725e-09 -9.58398015e-10] [ 1.15673218e-09 2.36769559e-09 -9.58398015e-10] [-2.62885062e-09 -1.82088345e-10 -9.58398015e-10] [ 1.47211844e-09 -2.18560725e-09 -9.58398015e-10] [ 2.72493743e-09 -4.18400455e-09 1.89781591e-09] [ 2.26098551e-09 4.45186732e-09 1.89781591e-09] [-4.98592295e-09 -2.67862768e-10 1.89781591e-09] [ 2.72493743e-09 -4.18400455e-09 1.89781591e-09] [ 2.26098551e-09 4.45186732e-09 1.89781591e-09] [-4.98592295e-09 -2.67862768e-10 1.89781591e-09] [ 2.72493743e-09 -4.18400455e-09 1.89781591e-09] [ 2.26098551e-09 4.45186732e-09 1.89781591e-09] [-4.98592295e-09 -2.67862768e-10 1.89781591e-09] [-2.72493743e-09 4.18400455e-09 -1.89781591e-09] [-2.26098551e-09 -4.45186732e-09 -1.89781591e-09] [ 4.98592295e-09 2.67862768e-10 -1.89781591e-09] [-2.72493743e-09 4.18400455e-09 -1.89781591e-09] [-2.26098551e-09 -4.45186732e-09 -1.89781591e-09] [ 4.98592295e-09 2.67862768e-10 -1.89781591e-09] [-2.72493743e-09 4.18400455e-09 -1.89781591e-09] [-2.26098551e-09 -4.45186732e-09 -1.89781591e-09] [ 4.98592295e-09 2.67862768e-10 -1.89781591e-09] [ 3.93926594e-24 1.71912907e-24 -1.76800543e-08] [ 3.93925024e-24 1.71916722e-24 -1.76800543e-08] [ 3.93923455e-24 1.71920536e-24 -1.76800543e-08] [-3.93928163e-24 -1.71909093e-24 1.76800543e-08] [-3.93919659e-24 -1.71892213e-24 1.76800543e-08] [-3.93924696e-24 -1.71898746e-24 1.76800543e-08] [-2.06593056e-09 9.55281471e-10 4.55911541e-10] [ 2.05667257e-10 -2.26678908e-09 4.55911541e-10] [ 1.86026330e-09 1.31150761e-09 4.55911541e-10] [-2.06593056e-09 9.55281471e-10 4.55911541e-10] [ 2.05667257e-10 -2.26678908e-09 4.55911541e-10] [ 1.86026330e-09 1.31150761e-09 4.55911541e-10] [-2.06593056e-09 9.55281471e-10 4.55911541e-10] [ 2.05667257e-10 -2.26678908e-09 4.55911541e-10] [ 1.86026330e-09 1.31150761e-09 4.55911541e-10] [ 2.06593056e-09 -9.55281471e-10 -4.55911541e-10] [-2.05667257e-10 2.26678908e-09 -4.55911541e-10] [-1.86026330e-09 -1.31150761e-09 -4.55911541e-10] [ 2.06593056e-09 -9.55281471e-10 -4.55911541e-10] [-2.05667257e-10 2.26678908e-09 -4.55911541e-10] [-1.86026330e-09 -1.31150761e-09 -4.55911541e-10] [ 2.06593056e-09 -9.55281471e-10 -4.55911541e-10] [-2.05667257e-10 2.26678908e-09 -4.55911541e-10] [-1.86026330e-09 -1.31150761e-09 -4.55911541e-10]] stress = [-1.42548627e-10 -1.42548627e-10 -4.12131546e-10 -1.31145965e-25 -2.39426363e-26 4.04375320e-24] energy per atom = -19.183304541920144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0