element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 17:46:51 -184.593378 23.8587 BFGS: 1 17:46:51 -202.154349 22.0397 BFGS: 2 17:46:51 -219.815571 19.3204 BFGS: 3 17:46:52 -239.538853 16.4836 BFGS: 4 17:46:52 -255.651621 14.3879 BFGS: 5 17:46:52 -269.977827 13.9448 BFGS: 6 17:46:53 -281.685733 11.6178 BFGS: 7 17:46:53 -291.969578 11.3104 BFGS: 8 17:46:53 -299.620846 8.1020 BFGS: 9 17:46:53 -306.079370 5.8547 BFGS: 10 17:46:54 -310.528485 3.6612 BFGS: 11 17:46:54 -313.307410 1.9578 BFGS: 12 17:46:54 -314.451943 2.8502 BFGS: 13 17:46:54 -314.923681 3.4126 BFGS: 14 17:46:55 -315.295542 3.7520 BFGS: 15 17:46:55 -315.684131 3.9973 BFGS: 16 17:46:55 -316.097905 4.2056 BFGS: 17 17:46:56 -316.532521 4.3873 BFGS: 18 17:46:56 -316.983120 4.5526 BFGS: 19 17:46:56 -317.445800 4.7091 BFGS: 20 17:46:57 -317.917501 4.8609 BFGS: 21 17:46:57 -318.397036 5.0125 BFGS: 22 17:46:57 -318.952395 5.1101 BFGS: 23 17:46:58 -319.558126 5.1799 BFGS: 24 17:46:58 -320.196010 5.2355 BFGS: 25 17:46:58 -320.854912 5.2874 BFGS: 26 17:46:59 -321.530157 5.3486 BFGS: 27 17:46:59 -322.219313 5.4074 BFGS: 28 17:47:00 -322.920932 5.4644 BFGS: 29 17:47:00 -323.634243 5.5198 BFGS: 30 17:47:00 -324.359330 5.5735 BFGS: 31 17:47:01 -325.094269 5.6283 BFGS: 32 17:47:01 -325.838800 5.6784 BFGS: 33 17:47:02 -326.590837 5.7268 BFGS: 34 17:47:02 -327.350443 5.7811 BFGS: 35 17:47:02 -328.116819 5.8278 BFGS: 36 17:47:03 -328.889102 5.8690 BFGS: 37 17:47:03 -329.664299 5.9071 BFGS: 38 17:47:04 -330.441009 5.9421 BFGS: 39 17:47:04 -331.217948 5.9736 BFGS: 40 17:47:04 -331.993626 6.0013 BFGS: 41 17:47:05 -332.766439 6.0255 BFGS: 42 17:47:05 -333.536223 6.0448 BFGS: 43 17:47:06 -334.302486 6.0598 BFGS: 44 17:47:06 -335.066281 6.0703 BFGS: 45 17:47:07 -335.827911 6.0761 BFGS: 46 17:47:07 -336.587366 6.0878 BFGS: 47 17:47:08 -337.344618 6.1049 BFGS: 48 17:47:08 -338.100103 6.1129 BFGS: 49 17:47:08 -338.852630 6.1140 BFGS: 50 17:47:09 -339.601675 6.1077 BFGS: 51 17:47:09 -340.346653 6.0937 BFGS: 52 17:47:10 -341.086914 6.0717 BFGS: 53 17:47:10 -341.821859 6.0443 BFGS: 54 17:47:11 -342.550089 6.0069 BFGS: 55 17:47:11 -343.271868 5.9614 BFGS: 56 17:47:12 -343.987174 5.9109 BFGS: 57 17:47:12 -344.694539 5.8794 BFGS: 58 17:47:13 -345.394326 5.8485 BFGS: 59 17:47:14 -346.085682 5.8196 BFGS: 60 17:47:14 -346.768029 5.7868 BFGS: 61 17:47:15 -347.441884 5.7533 BFGS: 62 17:47:15 -348.107399 5.7195 BFGS: 63 17:47:16 -348.764933 5.6854 BFGS: 64 17:47:16 -349.415000 5.6546 BFGS: 65 17:47:17 -350.058086 5.6209 BFGS: 66 17:47:17 -350.695174 5.5874 BFGS: 67 17:47:18 -351.326590 5.5542 BFGS: 68 17:47:18 -351.952866 5.5215 BFGS: 69 17:47:18 -352.575009 5.4901 BFGS: 70 17:47:19 -353.193256 5.4586 BFGS: 71 17:47:19 -353.807888 5.4277 BFGS: 72 17:47:20 -354.419337 5.3974 BFGS: 73 17:47:20 -355.028163 5.3709 BFGS: 74 17:47:21 -355.633641 5.3426 BFGS: 75 17:47:21 -356.237665 5.3142 BFGS: 76 17:47:22 -356.839906 5.2870 BFGS: 77 17:47:22 -357.440435 5.2598 BFGS: 78 17:47:23 -358.039653 5.2375 BFGS: 79 17:47:23 -358.636955 5.2115 BFGS: 80 17:47:24 -359.232946 5.1857 BFGS: 81 17:47:24 -359.827478 5.1602 BFGS: 82 17:47:25 -360.420591 5.1351 BFGS: 83 17:47:25 -361.012326 5.1103 BFGS: 84 17:47:26 -361.602767 5.0860 BFGS: 85 17:47:27 -362.191846 5.0619 BFGS: 86 17:47:27 -362.779739 5.0379 BFGS: 87 17:47:28 -363.366462 5.0142 BFGS: 88 17:47:28 -363.952111 4.9906 BFGS: 89 17:47:29 -364.537287 4.9757 BFGS: 90 17:47:29 -365.120600 4.9504 BFGS: 91 17:47:29 -365.702221 4.9184 BFGS: 92 17:47:30 -366.281165 4.8783 BFGS: 93 17:47:31 -366.819873 4.8353 BFGS: 94 17:47:31 -367.320700 4.7851 BFGS: 95 17:47:31 -367.794946 4.7326 BFGS: 96 17:47:32 -368.254119 4.6795 BFGS: 97 17:47:32 -368.707221 4.6267 BFGS: 98 17:47:33 -369.156578 4.5740 BFGS: 99 17:47:33 -369.604499 4.5216 BFGS: 100 17:47:34 -370.052045 4.4694 BFGS: 101 17:47:34 -370.499428 4.4173 BFGS: 102 17:47:34 -370.946368 4.3651 BFGS: 103 17:47:35 -371.392445 4.3142 BFGS: 104 17:47:35 -371.837852 4.2619 BFGS: 105 17:47:35 -372.281201 4.2083 BFGS: 106 17:47:35 -372.721517 4.1540 BFGS: 107 17:47:36 -373.158543 4.1047 BFGS: 108 17:47:37 -373.591260 4.0491 BFGS: 109 17:47:37 -374.020537 3.9927 BFGS: 110 17:47:38 -374.446839 3.9386 BFGS: 111 17:47:38 -374.866210 3.8810 BFGS: 112 17:47:39 -375.282616 3.8228 BFGS: 113 17:47:39 -375.695885 3.7645 BFGS: 114 17:47:39 -376.106095 3.7059 BFGS: 115 17:47:40 -376.513329 3.6471 BFGS: 116 17:47:40 -376.917746 3.5937 BFGS: 117 17:47:40 -377.318668 3.5345 BFGS: 118 17:47:41 -377.717228 3.4753 BFGS: 119 17:47:41 -378.113504 3.4161 BFGS: 120 17:47:42 -378.507590 3.3994 BFGS: 121 17:47:42 -378.899601 3.3895 BFGS: 122 17:47:42 -379.290574 3.3783 BFGS: 123 17:47:43 -379.679452 3.3681 BFGS: 124 17:47:44 -380.066293 3.3589 BFGS: 125 17:47:45 -380.449973 3.3505 BFGS: 126 17:47:45 -380.830775 3.3428 BFGS: 127 17:47:47 -381.210782 3.3359 BFGS: 128 17:47:47 -381.584870 3.3344 BFGS: 129 17:47:48 -381.953749 3.3298 BFGS: 130 17:47:49 -382.322606 3.3262 BFGS: 131 17:47:49 -382.692793 3.3228 BFGS: 132 17:47:49 -383.063575 3.3199 BFGS: 133 17:47:50 -383.434492 3.3175 BFGS: 134 17:47:51 -383.805101 3.3157 BFGS: 135 17:47:52 -384.175025 3.3144 BFGS: 136 17:47:52 -384.543945 3.3137 BFGS: 137 17:47:53 -384.911591 3.3135 BFGS: 138 17:47:54 -385.277892 3.3167 BFGS: 139 17:47:54 -385.641275 3.3233 BFGS: 140 17:47:55 -386.011974 3.3249 BFGS: 141 17:47:55 -386.381703 3.3262 BFGS: 142 17:47:56 -386.750660 3.3324 BFGS: 143 17:47:57 -387.132851 3.3391 BFGS: 144 17:47:57 -387.544097 3.3471 BFGS: 145 17:47:58 -387.952040 3.3492 BFGS: 146 17:47:59 -388.351273 3.3546 BFGS: 147 17:47:59 -388.747048 3.3573 BFGS: 148 17:47:59 -389.136128 3.3633 BFGS: 149 17:48:00 -389.523985 3.3648 BFGS: 150 17:48:00 -389.893377 3.3834 BFGS: 151 17:48:01 -390.273713 3.3954 BFGS: 152 17:48:01 -390.655163 3.3972 BFGS: 153 17:48:02 -391.031066 3.4004 BFGS: 154 17:48:03 -391.403267 3.4024 BFGS: 155 17:48:03 -391.770998 3.4040 BFGS: 156 17:48:04 -392.134226 3.4072 BFGS: 157 17:48:04 -392.492452 3.4111 BFGS: 158 17:48:05 -392.850498 3.4113 BFGS: 159 17:48:05 -393.203236 3.4112 BFGS: 160 17:48:05 -393.551160 3.4099 BFGS: 161 17:48:06 -393.891715 3.4099 BFGS: 162 17:48:06 -394.226356 3.4144 BFGS: 163 17:48:07 -394.553243 3.4114 BFGS: 164 17:48:07 -394.879645 3.4094 BFGS: 165 17:48:07 -395.207065 3.4114 BFGS: 166 17:48:07 -395.540108 3.4286 BFGS: 167 17:48:07 -395.877937 3.4296 BFGS: 168 17:48:08 -396.220594 3.4460 BFGS: 169 17:48:08 -396.570270 3.4970 BFGS: 170 17:48:09 -396.926257 3.5482 BFGS: 171 17:48:09 -397.286652 3.6057 BFGS: 172 17:48:10 -397.658122 3.6599 BFGS: 173 17:48:10 -398.040718 3.7183 BFGS: 174 17:48:11 -398.434900 3.7794 BFGS: 175 17:48:11 -398.840443 3.8442 BFGS: 176 17:48:12 -399.257042 3.9124 BFGS: 177 17:48:12 -399.699806 3.9826 BFGS: 178 17:48:12 -400.169050 4.0602 BFGS: 179 17:48:13 -400.687320 4.1432 BFGS: 180 17:48:13 -401.203434 4.2273 BFGS: 181 17:48:14 -401.718505 4.3113 BFGS: 182 17:48:14 -402.234040 4.3969 BFGS: 183 17:48:15 -402.750708 4.4836 BFGS: 184 17:48:15 -403.269115 4.5717 BFGS: 185 17:48:15 -403.789626 4.6609 BFGS: 186 17:48:16 -404.312783 4.7510 BFGS: 187 17:48:16 -404.838419 4.8289 BFGS: 188 17:48:17 -405.369657 4.9250 BFGS: 189 17:48:17 -405.903557 5.0174 BFGS: 190 17:48:17 -406.440978 5.1110 BFGS: 191 17:48:17 -406.982076 5.2032 BFGS: 192 17:48:18 -407.527194 5.2981 BFGS: 193 17:48:18 -408.076073 5.3922 BFGS: 194 17:48:18 -408.630510 5.4866 BFGS: 195 17:48:18 -409.190997 5.5890 BFGS: 196 17:48:19 -409.753807 5.6793 BFGS: 197 17:48:20 -410.323012 5.7765 BFGS: 198 17:48:20 -410.896722 5.8693 BFGS: 199 17:48:21 -411.476736 5.9632 BFGS: 200 17:48:21 -412.063619 6.0559 BFGS: 201 17:48:22 -412.657000 6.1496 BFGS: 202 17:48:23 -413.257021 6.2429 BFGS: 203 17:48:24 -413.864309 6.3387 BFGS: 204 17:48:24 -414.478886 6.4296 BFGS: 205 17:48:25 -415.101509 6.5211 BFGS: 206 17:48:25 -415.732199 6.6122 BFGS: 207 17:48:26 -416.371095 6.7012 BFGS: 208 17:48:27 -417.019229 6.7910 BFGS: 209 17:48:27 -417.676573 6.8785 BFGS: 210 17:48:29 -418.344056 6.9658 BFGS: 211 17:48:30 -419.021999 7.0512 BFGS: 212 17:48:30 -419.713726 7.1466 BFGS: 213 17:48:31 -420.413943 7.2224 BFGS: 214 17:48:31 -421.129610 7.3090 BFGS: 215 17:48:32 -421.856134 7.3836 BFGS: 216 17:48:32 -422.597658 7.4639 BFGS: 217 17:48:32 -423.352713 7.5369 BFGS: 218 17:48:33 -424.124002 7.6105 BFGS: 219 17:48:33 -424.912135 7.6838 BFGS: 220 17:48:34 -425.716684 7.7504 BFGS: 221 17:48:35 -426.540004 7.8171 BFGS: 222 17:48:35 -427.382438 7.8789 BFGS: 223 17:48:36 -428.246077 7.9396 BFGS: 224 17:48:36 -429.131648 7.9953 BFGS: 225 17:48:37 -430.041406 8.0490 BFGS: 226 17:48:38 -430.976498 8.0975 BFGS: 227 17:48:38 -431.939990 8.1433 BFGS: 228 17:48:39 -432.934340 8.1816 BFGS: 229 17:48:40 -433.962529 8.2223 BFGS: 230 17:48:40 -435.025896 8.2512 BFGS: 231 17:48:41 -436.128888 8.2780 BFGS: 232 17:48:41 -437.274210 8.2930 BFGS: 233 17:48:42 -438.468699 8.3083 BFGS: 234 17:48:43 -439.715923 8.3154 BFGS: 235 17:48:44 -441.021651 8.3164 BFGS: 236 17:48:44 -442.392450 8.3064 BFGS: 237 17:48:45 -443.841976 8.2907 BFGS: 238 17:48:45 -445.372889 8.2566 BFGS: 239 17:48:45 -447.003054 8.2162 BFGS: 240 17:48:46 -448.741012 8.1657 BFGS: 241 17:48:47 -450.613828 8.1038 BFGS: 242 17:48:48 -452.640132 8.0260 BFGS: 243 17:48:48 -454.857486 7.9305 BFGS: 244 17:48:49 -457.103924 7.8319 BFGS: 245 17:48:49 -459.377685 7.7161 BFGS: 246 17:48:50 -461.679871 7.5976 BFGS: 247 17:48:50 -463.938813 7.4842 BFGS: 248 17:48:51 -466.457389 7.3217 BFGS: 249 17:48:52 -468.947864 7.6648 BFGS: 250 17:48:52 -471.623713 8.3785 BFGS: 251 17:48:53 -474.364998 9.1060 BFGS: 252 17:48:54 -477.470845 9.8981 BFGS: 253 17:48:54 -480.741352 10.5968 BFGS: 254 17:48:54 -484.680562 11.0818 BFGS: 255 17:48:55 -490.247495 9.8588 BFGS: 256 17:48:55 -492.800647 7.6042 BFGS: 257 17:48:56 -493.646787 6.9480 BFGS: 258 17:48:56 -494.246800 6.6681 BFGS: 259 17:48:57 -494.759522 6.4855 BFGS: 260 17:48:57 -495.226695 6.3516 BFGS: 261 17:48:57 -495.662759 6.2360 BFGS: 262 17:48:58 -496.075359 6.1437 BFGS: 263 17:48:58 -496.477474 6.0515 BFGS: 264 17:48:59 -496.869311 5.9578 BFGS: 265 17:48:59 -497.253809 5.8689 BFGS: 266 17:49:00 -497.631341 5.7761 BFGS: 267 17:49:01 -498.004901 5.6829 BFGS: 268 17:49:01 -498.370940 5.5960 BFGS: 269 17:49:01 -498.736804 5.5093 BFGS: 270 17:49:02 -499.099544 5.4114 BFGS: 271 17:49:03 -499.459225 5.3303 BFGS: 272 17:49:04 -499.819162 5.2865 BFGS: 273 17:49:05 -500.177763 5.2906 BFGS: 274 17:49:06 -500.537810 5.2924 BFGS: 275 17:49:07 -500.901410 5.2962 BFGS: 276 17:49:08 -501.265650 5.3016 BFGS: 277 17:49:08 -501.634556 5.3067 BFGS: 278 17:49:09 -502.004170 5.3205 BFGS: 279 17:49:10 -502.376786 5.3251 BFGS: 280 17:49:11 -502.752967 5.3278 BFGS: 281 17:49:12 -503.133908 5.3316 BFGS: 282 17:49:13 -503.517549 5.3348 BFGS: 283 17:49:13 -503.905806 5.3387 BFGS: 284 17:49:14 -504.297079 5.3421 BFGS: 285 17:49:15 -504.692693 5.3459 BFGS: 286 17:49:16 -505.091583 5.3536 BFGS: 287 17:49:17 -505.492796 5.3579 BFGS: 288 17:49:18 -505.898838 5.3617 BFGS: 289 17:49:19 -506.308475 5.3654 BFGS: 290 17:49:19 -506.721489 5.3693 BFGS: 291 17:49:20 -507.137929 5.3832 BFGS: 292 17:49:20 -507.554677 5.3883 BFGS: 293 17:49:21 -507.976015 5.3924 BFGS: 294 17:49:21 -508.399546 5.3983 BFGS: 295 17:49:22 -508.825137 5.4033 BFGS: 296 17:49:22 -509.253627 5.4077 BFGS: 297 17:49:22 -509.684339 5.4124 BFGS: 298 17:49:23 -510.117126 5.4172 BFGS: 299 17:49:24 -510.551995 5.4222 BFGS: 300 17:49:25 -510.988805 5.4294 BFGS: 301 17:49:25 -511.427490 5.4456 BFGS: 302 17:49:26 -511.864222 5.4511 BFGS: 303 17:49:26 -512.305436 5.4562 BFGS: 304 17:49:26 -512.747899 5.4610 BFGS: 305 17:49:26 -513.192852 5.4660 BFGS: 306 17:49:27 -513.639142 5.4706 BFGS: 307 17:49:27 -514.087292 5.4754 BFGS: 308 17:49:28 -514.536722 5.4801 BFGS: 309 17:49:28 -514.987697 5.4849 BFGS: 310 17:49:29 -515.439884 5.4896 BFGS: 311 17:49:29 -515.893418 5.4945 BFGS: 312 17:49:30 -516.348097 5.4994 BFGS: 313 17:49:31 -516.803982 5.5043 BFGS: 314 17:49:32 -517.260942 5.5094 BFGS: 315 17:49:32 -517.718997 5.5145 BFGS: 316 17:49:33 -518.178059 5.5197 BFGS: 317 17:49:34 -518.638633 5.5335 BFGS: 318 17:49:35 -519.100446 5.5388 BFGS: 319 17:49:35 -519.562264 5.5447 BFGS: 320 17:49:36 -520.025542 5.5508 BFGS: 321 17:49:36 -520.489357 5.5570 BFGS: 322 17:49:37 -520.954112 5.5633 BFGS: 323 17:49:37 -521.419482 5.6130 BFGS: 324 17:49:38 -521.886953 5.7071 BFGS: 325 17:49:39 -522.355708 5.8029 BFGS: 326 17:49:40 -522.830537 5.8983 BFGS: 327 17:49:40 -523.302407 5.9999 BFGS: 328 17:49:41 -523.780917 6.0916 BFGS: 329 17:49:41 -524.258782 6.1965 BFGS: 330 17:49:43 -524.745591 6.2916 BFGS: 331 17:49:44 -525.228292 6.3996 BFGS: 332 17:49:46 -525.728032 6.4908 BFGS: 333 17:49:46 -526.198663 6.6369 BFGS: 334 17:49:47 -526.677631 6.7743 BFGS: 335 17:49:47 -527.169222 6.9021 BFGS: 336 17:49:48 -527.671418 7.0243 BFGS: 337 17:49:49 -528.184993 7.1439 BFGS: 338 17:49:50 -528.708476 7.2619 BFGS: 339 17:49:50 -529.239671 7.3790 BFGS: 340 17:49:51 -529.778686 7.4962 BFGS: 341 17:49:52 -530.326113 7.6141 BFGS: 342 17:49:52 -530.882262 7.7330 BFGS: 343 17:49:54 -531.447755 7.8531 BFGS: 344 17:49:54 -532.025258 7.9813 BFGS: 345 17:49:55 -532.618867 8.1052 BFGS: 346 17:49:56 -533.223870 8.2312 BFGS: 347 17:49:57 -533.840278 8.3572 BFGS: 348 17:49:57 -534.467702 8.4843 BFGS: 349 17:49:58 -535.107315 8.6125 BFGS: 350 17:49:59 -535.760376 8.7413 BFGS: 351 17:49:59 -536.426877 8.8719 BFGS: 352 17:50:00 -537.107053 9.0035 BFGS: 353 17:50:00 -537.801733 9.1361 BFGS: 354 17:50:01 -538.511239 9.2694 BFGS: 355 17:50:01 -539.236260 9.4032 BFGS: 356 17:50:02 -539.977070 9.5370 BFGS: 357 17:50:03 -540.734198 9.6703 BFGS: 358 17:50:04 -541.507795 9.8023 BFGS: 359 17:50:05 -542.298385 9.9325 BFGS: 360 17:50:06 -543.106344 10.0601 BFGS: 361 17:50:07 -543.930751 10.1835 BFGS: 362 17:50:07 -544.771210 10.3010 BFGS: 363 17:50:07 -545.626989 10.4111 BFGS: 364 17:50:07 -546.497303 10.5119 BFGS: 365 17:50:07 -547.381797 10.6742 BFGS: 366 17:50:08 -548.278808 10.8507 BFGS: 367 17:50:08 -549.184923 11.0291 BFGS: 368 17:50:09 -550.095464 11.1882 BFGS: 369 17:50:10 -551.008602 11.3402 BFGS: 370 17:50:11 -551.918740 11.4597 BFGS: 371 17:50:11 -552.819212 11.5780 BFGS: 372 17:50:12 -553.711246 11.6600 BFGS: 373 17:50:12 -554.595395 11.7567 BFGS: 374 17:50:12 -555.471209 11.8242 BFGS: 375 17:50:12 -556.339668 11.9070 BFGS: 376 17:50:13 -557.200456 11.9610 BFGS: 377 17:50:14 -558.055063 12.0324 BFGS: 378 17:50:15 -558.903888 12.1718 BFGS: 379 17:50:16 -559.748802 12.3064 BFGS: 380 17:50:16 -560.591124 12.4488 BFGS: 381 17:50:17 -561.431477 12.5737 BFGS: 382 17:50:18 -562.272512 12.7128 BFGS: 383 17:50:18 -563.115702 12.8403 BFGS: 384 17:50:19 -563.962627 12.9755 BFGS: 385 17:50:19 -564.816112 13.1007 BFGS: 386 17:50:20 -565.676135 13.2326 BFGS: 387 17:50:21 -566.546935 13.3552 BFGS: 388 17:50:22 -567.428823 13.4828 BFGS: 389 17:50:24 -568.325168 13.6033 BFGS: 390 17:50:25 -569.237174 13.7269 BFGS: 391 17:50:26 -570.167613 13.8447 BFGS: 392 17:50:26 -571.117945 13.9642 BFGS: 393 17:50:27 -572.079202 14.0776 BFGS: 394 17:50:27 -573.001056 14.1842 BFGS: 395 17:50:28 -573.891150 14.2788 BFGS: 396 17:50:28 -574.751435 14.3684 BFGS: 397 17:50:28 -575.586506 14.4522 BFGS: 398 17:50:28 -576.401062 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-1106.961800 13.8754 BFGS: 704 17:54:13 -1108.315977 13.7991 BFGS: 705 17:54:15 -1109.644111 13.7178 BFGS: 706 17:54:16 -1110.916446 13.6279 BFGS: 707 17:54:17 -1112.158438 13.5295 BFGS: 708 17:54:18 -1113.347641 13.4230 BFGS: 709 17:54:18 -1114.502477 13.3080 BFGS: 710 17:54:19 -1115.604302 13.1843 BFGS: 711 17:54:19 -1116.673069 13.0517 BFGS: 712 17:54:20 -1117.688989 12.9114 BFGS: 713 17:54:21 -1118.673696 12.7778 BFGS: 714 17:54:21 -1119.603799 12.6356 BFGS: 715 17:54:22 -1120.510369 12.4701 BFGS: 716 17:54:23 -1121.357152 12.2853 BFGS: 717 17:54:24 -1122.189507 12.0925 BFGS: 718 17:54:25 -1122.966086 11.8888 BFGS: 719 17:54:26 -1123.730261 11.6834 BFGS: 720 17:54:27 -1124.447877 11.4584 BFGS: 721 17:54:28 -1125.150723 11.2240 BFGS: 722 17:54:29 -1125.818576 10.9868 BFGS: 723 17:54:29 -1126.472664 10.7285 BFGS: 724 17:54:30 -1127.100126 10.4593 BFGS: 725 17:54:31 -1127.717772 10.1850 BFGS: 726 17:54:32 -1128.314927 9.8953 BFGS: 727 17:54:33 -1128.905260 9.7056 BFGS: 728 17:54:33 -1129.480692 10.2145 BFGS: 729 17:54:34 -1130.051641 10.6782 BFGS: 730 17:54:34 -1130.611243 11.0995 BFGS: 731 17:54:35 -1131.167763 11.4330 BFGS: 732 17:54:35 -1131.715401 11.7200 BFGS: 733 17:54:37 -1132.259062 11.9229 BFGS: 734 17:54:38 -1132.796381 12.0697 BFGS: 735 17:54:40 -1133.329880 12.1400 BFGS: 736 17:54:41 -1133.856341 12.1383 BFGS: 737 17:54:41 -1134.376368 12.0817 BFGS: 738 17:54:42 -1134.888922 11.9614 BFGS: 739 17:54:42 -1135.393145 11.7760 BFGS: 740 17:54:43 -1135.887389 11.5287 BFGS: 741 17:54:44 -1136.370438 11.2188 BFGS: 742 17:54:44 -1136.840290 10.8498 BFGS: 743 17:54:45 -1137.295378 10.4210 BFGS: 744 17:54:45 -1137.733397 9.9360 BFGS: 745 17:54:46 -1138.152489 9.3939 BFGS: 746 17:54:47 -1138.550080 8.7983 BFGS: 747 17:54:49 -1138.924059 8.1474 BFGS: 748 17:54:50 -1139.271584 7.4447 BFGS: 749 17:54:52 -1139.590384 6.6888 BFGS: 750 17:54:52 -1139.876816 5.8854 BFGS: 751 17:54:53 -1140.128385 5.0194 BFGS: 752 17:54:54 -1140.341139 4.1324 BFGS: 753 17:54:54 -1140.512385 3.1343 BFGS: 754 17:54:55 -1140.637052 2.0854 BFGS: 755 17:54:56 -1140.707115 1.1094 BFGS: 756 17:54:56 -1140.719075 0.9515 BFGS: 757 17:54:57 -1140.727791 0.8802 BFGS: 758 17:54:59 -1140.743505 0.7224 BFGS: 759 17:54:59 -1140.752912 0.6925 BFGS: 760 17:55:00 -1140.757194 0.6750 BFGS: 761 17:55:00 -1140.759771 0.6766 BFGS: 762 17:55:01 -1140.764963 0.6743 BFGS: 763 17:55:02 -1140.773626 0.6375 BFGS: 764 17:55:03 -1140.783304 0.5975 BFGS: 765 17:55:04 -1140.789096 0.5098 BFGS: 766 17:55:05 -1140.791391 0.3658 BFGS: 767 17:55:06 -1140.793034 0.3137 BFGS: 768 17:55:07 -1140.795410 0.2187 BFGS: 769 17:55:07 -1140.797429 0.1573 BFGS: 770 17:55:08 -1140.798335 0.1002 BFGS: 771 17:55:10 -1140.798572 0.1080 BFGS: 772 17:55:11 -1140.798743 0.1097 BFGS: 773 17:55:11 -1140.798953 0.1105 BFGS: 774 17:55:12 -1140.799151 0.0985 BFGS: 775 17:55:12 -1140.799239 0.0793 BFGS: 776 17:55:12 -1140.799265 0.0669 BFGS: 777 17:55:13 -1140.799278 0.0583 BFGS: 778 17:55:13 -1140.799287 0.0516 BFGS: 779 17:55:14 -1140.799292 0.0493 BFGS: 780 17:55:17 -1140.799294 0.0495 BFGS: 781 17:55:18 -1140.799295 0.0505 BFGS: 782 17:55:18 -1140.799296 0.0513 BFGS: 783 17:55:19 -1140.799296 0.0520 BFGS: 784 17:55:20 -1140.799296 0.0522 BFGS: 785 17:55:22 -1140.799296 0.0528 BFGS: 786 17:55:24 -1140.799296 0.0531 BFGS: 787 17:55:25 -1140.799297 0.0539 BFGS: 788 17:55:26 -1140.799298 0.0550 BFGS: 789 17:55:26 -1140.799301 0.0570 BFGS: 790 17:55:27 -1140.799308 0.0603 BFGS: 791 17:55:27 -1140.799329 0.0661 BFGS: 792 17:55:29 -1140.799382 0.0759 BFGS: 793 17:55:30 -1140.799519 0.0927 BFGS: 794 17:55:30 -1140.799865 0.1198 BFGS: 795 17:55:30 -1140.800688 0.2030 BFGS: 796 17:55:31 -1140.802841 0.2908 BFGS: 797 17:55:32 -1140.805670 0.4332 BFGS: 798 17:55:33 -1140.808788 0.4277 BFGS: 799 17:55:34 -1140.811887 0.3611 BFGS: 800 17:55:36 -1140.813938 0.1414 BFGS: 801 17:55:37 -1140.814359 0.0416 BFGS: 802 17:55:37 -1140.814403 0.0194 BFGS: 803 17:55:39 -1140.814410 0.0039 BFGS: 804 17:55:39 -1140.814411 0.0009 BFGS: 805 17:55:40 -1140.814411 0.0002 BFGS: 806 17:55:40 -1140.814411 0.0000 BFGS: 807 17:55:41 -1140.814411 0.0000 BFGS: 808 17:55:42 -1140.814411 0.0000 BFGS: 809 17:55:42 -1140.814411 0.0000 BFGS: 810 17:55:43 -1140.814411 0.0000 BFGS: 811 17:55:44 -1140.814411 0.0000 Minimization converged after 811 steps. Maximum force component: 3.600576411288525e-09 eV/Angstrom Maximum stress component: 7.511865116954518e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 1.23954711e-32] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.00094519e-32] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [3.93181219e-01 0.00000000e+00 1.00475378e-35] [6.06818781e-01 1.63996844e-35 5.00000000e-01] [8.93181219e-01 5.00000000e-01 1.07388134e-35] [1.06818781e-01 5.00000000e-01 5.00000000e-01] [6.06818781e-01 0.00000000e+00 0.00000000e+00] [3.93181219e-01 6.90936026e-36 5.00000000e-01] [1.06818781e-01 5.00000000e-01 0.00000000e+00] [8.93181219e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.15594075e-01 5.00320742e-01] [1.00000000e+00 1.84405925e-01 3.20742304e-04] [1.00000000e+00 8.15594075e-01 9.99679258e-01] [1.00000000e+00 1.84405925e-01 4.99679258e-01] [5.00000000e-01 3.15594075e-01 5.00320742e-01] [5.00000000e-01 6.84405925e-01 3.20742304e-04] [5.00000000e-01 3.15594075e-01 9.99679258e-01] [5.00000000e-01 6.84405925e-01 4.99679258e-01] [1.09390990e-01 3.60368078e-01 2.50000000e-01] [8.90609010e-01 6.39631922e-01 7.50000000e-01] [8.90609010e-01 3.60368078e-01 2.50000000e-01] [1.09390990e-01 6.39631922e-01 7.50000000e-01] [6.09390990e-01 8.60368078e-01 2.50000000e-01] [3.90609010e-01 1.39631922e-01 7.50000000e-01] [3.90609010e-01 8.60368078e-01 2.50000000e-01] [6.09390990e-01 1.39631922e-01 7.50000000e-01] [8.26568249e-01 1.26300174e-04 6.38845674e-01] [1.73431751e-01 9.99873700e-01 1.38845674e-01] [1.73431751e-01 1.26300174e-04 8.61154326e-01] [8.26568249e-01 9.99873700e-01 3.61154326e-01] [3.26568249e-01 5.00126300e-01 6.38845674e-01] [6.73431751e-01 4.99873700e-01 1.38845674e-01] [6.73431751e-01 5.00126300e-01 8.61154326e-01] [3.26568249e-01 4.99873700e-01 3.61154326e-01] [1.73431751e-01 9.99873700e-01 3.61154326e-01] [8.26568249e-01 1.26300174e-04 8.61154326e-01] [8.26568249e-01 9.99873700e-01 1.38845674e-01] [1.73431751e-01 1.26300174e-04 6.38845674e-01] [6.73431751e-01 4.99873700e-01 3.61154326e-01] [3.26568249e-01 5.00126300e-01 8.61154326e-01] [3.26568249e-01 4.99873700e-01 1.38845674e-01] [6.73431751e-01 5.00126300e-01 6.38845674e-01]] cellpar = Cell([[5.8255852623635676, -3.8674199353541264e-36, 0.0], [5.4078997093302856e-36, 3.75286309798149, 0.0], [0.0, 0.0, 9.425434726005117]]) forces = [[-6.82572906e-65 -4.73677917e-29 0.00000000e+00] [-1.60845176e-29 2.14635306e-29 -2.97414279e-29] [-9.19115293e-30 4.73677917e-29 5.94828558e-29] [ 1.83823059e-29 1.18419479e-28 0.00000000e+00] [ 8.61670587e-30 -9.47355834e-29 0.00000000e+00] [ 4.59557646e-29 -4.73677917e-29 0.00000000e+00] [ 1.83823059e-29 7.10516875e-29 -2.97414279e-29] [ 1.37867294e-29 1.00656557e-28 1.18965712e-28] [ 3.60057641e-09 -2.39030765e-45 -3.71767849e-30] [-3.60057641e-09 2.39030765e-45 3.71767849e-30] [ 3.60057641e-09 -2.39030765e-45 -3.71767849e-30] [-3.60057641e-09 2.39030765e-45 1.85883924e-30] [-3.60057641e-09 2.39030765e-45 0.00000000e+00] [ 3.60057641e-09 -2.39030765e-45 0.00000000e+00] [-3.60057641e-09 2.39030765e-45 0.00000000e+00] [ 3.60057641e-09 -2.39030765e-45 1.85883924e-30] [ 5.16183974e-46 3.58210746e-10 1.76902283e-10] [-5.16183974e-46 -3.58210746e-10 1.76902283e-10] [ 5.16183974e-46 3.58210746e-10 -1.76902283e-10] [-5.16183974e-46 -3.58210746e-10 -1.76902283e-10] [ 5.16183974e-46 3.58210746e-10 1.76902283e-10] [-5.16183974e-46 -3.58210746e-10 1.76902283e-10] [ 5.16183974e-46 3.58210746e-10 -1.76902283e-10] [-5.16183974e-46 -3.58210746e-10 -1.76902283e-10] [ 6.81642478e-10 -6.31746695e-12 0.00000000e+00] [-6.81642478e-10 6.31746695e-12 0.00000000e+00] [-6.81642478e-10 -6.31746695e-12 0.00000000e+00] [ 6.81642478e-10 6.31746695e-12 0.00000000e+00] [ 6.81642478e-10 -6.31746695e-12 0.00000000e+00] [-6.81642478e-10 6.31746695e-12 0.00000000e+00] [-6.81642478e-10 -6.31746695e-12 0.00000000e+00] [ 6.81642478e-10 6.31746695e-12 0.00000000e+00] [-2.88511227e-10 -1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 -1.50817107e-10 6.88407198e-10] [-2.88511227e-10 1.50817107e-10 6.88407198e-10] [-2.88511227e-10 -1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 -1.50817107e-10 6.88407198e-10] [-2.88511227e-10 1.50817107e-10 6.88407198e-10] [ 2.88511227e-10 1.50817107e-10 6.88407198e-10] [-2.88511227e-10 -1.50817107e-10 6.88407198e-10] [-2.88511227e-10 1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 -1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 1.50817107e-10 6.88407198e-10] [-2.88511227e-10 -1.50817107e-10 6.88407198e-10] [-2.88511227e-10 1.50817107e-10 -6.88407198e-10] [ 2.88511227e-10 -1.50817107e-10 -6.88407198e-10]] stress = [ 6.93740168e-11 4.11801190e-11 7.51186512e-11 0.00000000e+00 0.00000000e+00 -1.80413135e-32] energy per atom = -23.766966887664097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0