element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] 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. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 17:46:45 -177.706471 24.9956 BFGS: 1 17:46:45 -188.226345 23.4047 BFGS: 2 17:46:45 -199.159100 21.8762 BFGS: 3 17:46:45 -210.968089 20.1412 BFGS: 4 17:46:46 -223.462841 18.5504 BFGS: 5 17:46:46 -235.439656 18.9145 BFGS: 6 17:46:46 -248.344450 17.2255 BFGS: 7 17:46:47 -260.473117 16.5802 BFGS: 8 17:46:47 -271.333310 14.6470 BFGS: 9 17:46:47 -282.067911 12.7667 BFGS: 10 17:46:47 -291.378576 10.3819 BFGS: 11 17:46:47 -299.145541 7.7908 BFGS: 12 17:46:47 -304.931673 5.0600 BFGS: 13 17:46:47 -308.537296 2.3665 BFGS: 14 17:46:48 -310.014851 3.0207 BFGS: 15 17:46:48 -310.219580 3.3659 BFGS: 16 17:46:48 -310.660997 3.8667 BFGS: 17 17:46:49 -311.037222 4.1107 BFGS: 18 17:46:49 -311.396961 4.2607 BFGS: 19 17:46:49 -311.748716 4.3738 BFGS: 20 17:46:50 -312.092096 4.4663 BFGS: 21 17:46:50 -312.430176 4.5444 BFGS: 22 17:46:50 -312.764824 4.6115 BFGS: 23 17:46:51 -313.096190 4.6659 BFGS: 24 17:46:51 -313.425388 4.7026 BFGS: 25 17:46:52 -313.752654 4.7278 BFGS: 26 17:46:52 -314.078717 4.7314 BFGS: 27 17:46:52 -314.403353 4.7170 BFGS: 28 17:46:53 -314.727482 4.6821 BFGS: 29 17:46:54 -315.052047 4.6314 BFGS: 30 17:46:54 -315.379080 4.5705 BFGS: 31 17:46:54 -315.707945 4.4962 BFGS: 32 17:46:55 -316.041516 4.4119 BFGS: 33 17:46:55 -316.380121 4.3212 BFGS: 34 17:46:56 -316.724518 4.2260 BFGS: 35 17:46:56 -317.075238 4.1280 BFGS: 36 17:46:57 -317.432571 4.0283 BFGS: 37 17:46:57 -317.796595 4.0995 BFGS: 38 17:46:57 -318.167205 4.1978 BFGS: 39 17:46:58 -318.544160 4.2828 BFGS: 40 17:46:58 -318.927401 4.3545 BFGS: 41 17:46:59 -319.315338 4.4147 BFGS: 42 17:46:59 -319.709841 4.4577 BFGS: 43 17:46:59 -320.108237 4.4939 BFGS: 44 17:47:00 -320.512416 4.5146 BFGS: 45 17:47:00 -320.919707 4.5283 BFGS: 46 17:47:01 -321.330817 4.5333 BFGS: 47 17:47:01 -321.743744 4.5242 BFGS: 48 17:47:01 -322.157903 4.5048 BFGS: 49 17:47:02 -322.573013 4.4736 BFGS: 50 17:47:02 -322.988063 4.4322 BFGS: 51 17:47:03 -323.403730 4.3837 BFGS: 52 17:47:03 -323.817675 4.3243 BFGS: 53 17:47:03 -324.230273 4.2548 BFGS: 54 17:47:04 -324.640454 4.1767 BFGS: 55 17:47:04 -325.047832 4.0918 BFGS: 56 17:47:04 -325.451740 4.0001 BFGS: 57 17:47:05 -325.851252 3.9040 BFGS: 58 17:47:05 -326.246198 3.8046 BFGS: 59 17:47:05 -326.634964 3.7073 BFGS: 60 17:47:06 -327.019137 3.6073 BFGS: 61 17:47:06 -327.396200 3.5155 BFGS: 62 17:47:07 -327.767815 3.4286 BFGS: 63 17:47:07 -328.132443 3.3555 BFGS: 64 17:47:07 -328.491629 3.2955 BFGS: 65 17:47:08 -328.844574 3.2560 BFGS: 66 17:47:08 -329.192995 3.2376 BFGS: 67 17:47:08 -329.536712 3.2460 BFGS: 68 17:47:09 -329.877744 3.2820 BFGS: 69 17:47:09 -330.216740 3.3498 BFGS: 70 17:47:09 -330.555626 3.4488 BFGS: 71 17:47:10 -330.896184 3.5789 BFGS: 72 17:47:10 -331.238488 3.7391 BFGS: 73 17:47:10 -331.583651 3.9306 BFGS: 74 17:47:11 -331.939714 4.1507 BFGS: 75 17:47:11 -332.308563 4.3925 BFGS: 76 17:47:11 -332.701422 4.6653 BFGS: 77 17:47:12 -333.124431 4.9523 BFGS: 78 17:47:12 -333.594828 5.2787 BFGS: 79 17:47:13 -334.125836 5.6129 BFGS: 80 17:47:13 -334.749743 6.0166 BFGS: 81 17:47:14 -335.490919 6.4022 BFGS: 82 17:47:14 -336.401412 6.9044 BFGS: 83 17:47:15 -337.547493 7.3666 BFGS: 84 17:47:15 -339.021355 7.9984 BFGS: 85 17:47:16 -340.953450 8.8729 BFGS: 86 17:47:16 -343.431375 10.0729 BFGS: 87 17:47:17 -346.372619 10.0998 BFGS: 88 17:47:17 -348.729699 10.2529 BFGS: 89 17:47:18 -349.471551 9.1640 BFGS: 90 17:47:18 -351.318478 8.5485 BFGS: 91 17:47:18 -353.288498 8.1432 BFGS: 92 17:47:19 -355.097378 7.6222 BFGS: 93 17:47:19 -356.752940 7.2482 BFGS: 94 17:47:20 -358.213828 6.8429 BFGS: 95 17:47:21 -359.497116 6.5143 BFGS: 96 17:47:21 -360.609648 6.1837 BFGS: 97 17:47:22 -361.580716 5.8885 BFGS: 98 17:47:22 -362.433573 5.6132 BFGS: 99 17:47:22 -363.191194 5.3557 BFGS: 100 17:47:23 -363.874916 5.1159 BFGS: 101 17:47:23 -364.501160 4.8910 BFGS: 102 17:47:24 -365.082979 4.6800 BFGS: 103 17:47:24 -365.630409 4.4810 BFGS: 104 17:47:24 -366.150330 4.3570 BFGS: 105 17:47:25 -366.649476 4.4863 BFGS: 106 17:47:25 -367.131196 4.6024 BFGS: 107 17:47:25 -367.598890 4.7072 BFGS: 108 17:47:26 -368.054948 4.8064 BFGS: 109 17:47:26 -368.501171 4.8929 BFGS: 110 17:47:26 -368.938502 4.9724 BFGS: 111 17:47:27 -369.368397 5.0452 BFGS: 112 17:47:27 -369.791492 5.1122 BFGS: 113 17:47:28 -370.208640 5.1795 BFGS: 114 17:47:28 -370.620052 5.2364 BFGS: 115 17:47:28 -371.025972 5.2889 BFGS: 116 17:47:29 -371.426855 5.3373 BFGS: 117 17:47:29 -371.822809 5.3820 BFGS: 118 17:47:30 -372.214866 5.4401 BFGS: 119 17:47:30 -372.601121 5.4784 BFGS: 120 17:47:30 -372.983215 5.5134 BFGS: 121 17:47:31 -373.360659 5.5455 BFGS: 122 17:47:31 -373.733632 5.5747 BFGS: 123 17:47:31 -374.102062 5.6014 BFGS: 124 17:47:31 -374.465953 5.6255 BFGS: 125 17:47:32 -374.825271 5.6473 BFGS: 126 17:47:32 -375.179989 5.6668 BFGS: 127 17:47:33 -375.530073 5.6841 BFGS: 128 17:47:33 -375.875487 5.6993 BFGS: 129 17:47:33 -376.216198 5.7124 BFGS: 130 17:47:34 -376.552220 5.7240 BFGS: 131 17:47:34 -376.883664 5.7337 BFGS: 132 17:47:35 -377.210934 5.7414 BFGS: 133 17:47:36 -377.533108 5.7476 BFGS: 134 17:47:36 -377.850588 5.7520 BFGS: 135 17:47:37 -378.163163 5.7549 BFGS: 136 17:47:37 -378.470898 5.7561 BFGS: 137 17:47:38 -378.773743 5.7559 BFGS: 138 17:47:38 -379.072576 5.7600 BFGS: 139 17:47:39 -379.366240 5.7583 BFGS: 140 17:47:39 -379.655313 5.7548 BFGS: 141 17:47:40 -379.939507 5.7499 BFGS: 142 17:47:40 -380.218957 5.7436 BFGS: 143 17:47:41 -380.493603 5.7360 BFGS: 144 17:47:41 -380.763498 5.7271 BFGS: 145 17:47:42 -381.028647 5.7170 BFGS: 146 17:47:42 -381.289093 5.7058 BFGS: 147 17:47:43 -381.544867 5.6935 BFGS: 148 17:47:43 -381.796019 5.6802 BFGS: 149 17:47:44 -382.042596 5.6658 BFGS: 150 17:47:44 -382.284730 5.6558 BFGS: 151 17:47:45 -382.522366 5.6400 BFGS: 152 17:47:45 -382.755852 5.6304 BFGS: 153 17:47:46 -382.984876 5.6132 BFGS: 154 17:47:46 -383.209827 5.5950 BFGS: 155 17:47:46 -383.430591 5.5761 BFGS: 156 17:47:47 -383.647365 5.5565 BFGS: 157 17:47:48 -383.860155 5.5362 BFGS: 158 17:47:48 -384.069502 5.5238 BFGS: 159 17:47:48 -384.274728 5.5030 BFGS: 160 17:47:49 -384.476276 5.4816 BFGS: 161 17:47:49 -384.674350 5.4596 BFGS: 162 17:47:50 -384.868961 5.4371 BFGS: 163 17:47:50 -385.060267 5.4141 BFGS: 164 17:47:51 -385.248327 5.3907 BFGS: 165 17:47:51 -385.433279 5.3669 BFGS: 166 17:47:52 -385.615206 5.3428 BFGS: 167 17:47:52 -385.794283 5.3184 BFGS: 168 17:47:52 -385.970449 5.2940 BFGS: 169 17:47:53 -386.143991 5.2693 BFGS: 170 17:47:53 -386.314941 5.2444 BFGS: 171 17:47:54 -386.483470 5.2194 BFGS: 172 17:47:54 -386.649638 5.1944 BFGS: 173 17:47:55 -386.813601 5.1693 BFGS: 174 17:47:55 -386.975433 5.1442 BFGS: 175 17:47:55 -387.135374 5.1227 BFGS: 176 17:47:55 -387.293410 5.0979 BFGS: 177 17:47:56 -387.449601 5.0734 BFGS: 178 17:47:56 -387.604179 5.0489 BFGS: 179 17:47:56 -387.757238 5.0247 BFGS: 180 17:47:57 -387.908920 5.0011 BFGS: 181 17:47:57 -388.059128 4.9777 BFGS: 182 17:47:58 -388.208241 4.9543 BFGS: 183 17:47:58 -388.355570 4.9318 BFGS: 184 17:47:58 -388.502621 4.9289 BFGS: 185 17:47:59 -388.647966 5.0041 BFGS: 186 17:47:59 -388.793095 5.0607 BFGS: 187 17:47:59 -388.936776 5.1318 BFGS: 188 17:48:00 -389.080296 5.1866 BFGS: 189 17:48:00 -389.222830 5.2521 BFGS: 190 17:48:00 -389.364914 5.3109 BFGS: 191 17:48:00 -389.506449 5.3698 BFGS: 192 17:48:00 -389.647612 5.4259 BFGS: 193 17:48:00 -389.788362 5.4820 BFGS: 194 17:48:00 -389.928860 5.5357 BFGS: 195 17:48:01 -390.069545 5.5902 BFGS: 196 17:48:01 -390.210079 5.6425 BFGS: 197 17:48:02 -390.350508 5.6931 BFGS: 198 17:48:02 -390.490844 5.7432 BFGS: 199 17:48:02 -390.631172 5.7918 BFGS: 200 17:48:03 -390.771508 5.8399 BFGS: 201 17:48:03 -390.911937 5.8867 BFGS: 202 17:48:03 -391.052472 5.9331 BFGS: 203 17:48:04 -391.193487 5.9758 BFGS: 204 17:48:04 -391.334293 6.0260 BFGS: 205 17:48:05 -391.475803 6.0638 BFGS: 206 17:48:05 -391.617162 6.1125 BFGS: 207 17:48:05 -391.759231 6.1505 BFGS: 208 17:48:06 -391.901310 6.1970 BFGS: 209 17:48:06 -392.044049 6.2357 BFGS: 210 17:48:07 -392.186965 6.2800 BFGS: 211 17:48:07 -392.330395 6.3203 BFGS: 212 17:48:07 -392.479212 6.3657 BFGS: 213 17:48:08 -392.626481 6.3845 BFGS: 214 17:48:08 -392.773990 6.4062 BFGS: 215 17:48:08 -392.922722 6.4223 BFGS: 216 17:48:09 -393.072012 6.4413 BFGS: 217 17:48:09 -393.222967 6.4570 BFGS: 218 17:48:09 -393.376104 6.4759 BFGS: 219 17:48:10 -393.534274 6.4856 BFGS: 220 17:48:10 -393.695211 6.4906 BFGS: 221 17:48:10 -393.858851 6.5062 BFGS: 222 17:48:11 -394.025300 6.5138 BFGS: 223 17:48:11 -394.194167 6.5282 BFGS: 224 17:48:11 -394.366359 6.5359 BFGS: 225 17:48:12 -394.541640 6.5485 BFGS: 226 17:48:12 -394.720725 6.5556 BFGS: 227 17:48:13 -394.903798 6.5640 BFGS: 228 17:48:13 -395.091238 6.5697 BFGS: 229 17:48:14 -395.282847 6.5781 BFGS: 230 17:48:15 -395.479125 6.5820 BFGS: 231 17:48:15 -395.680021 6.5876 BFGS: 232 17:48:16 -395.885922 6.5896 BFGS: 233 17:48:16 -396.096828 6.5924 BFGS: 234 17:48:17 -396.313038 6.5924 BFGS: 235 17:48:17 -396.534581 6.5926 BFGS: 236 17:48:17 -396.761683 6.5905 BFGS: 237 17:48:18 -396.994388 6.5882 BFGS: 238 17:48:19 -397.232864 6.5841 BFGS: 239 17:48:19 -397.477675 6.5796 BFGS: 240 17:48:19 -397.730826 6.5695 BFGS: 241 17:48:20 -397.989774 6.5608 BFGS: 242 17:48:20 -398.254714 6.5510 BFGS: 243 17:48:21 -398.525668 6.5414 BFGS: 244 17:48:21 -398.802737 6.5307 BFGS: 245 17:48:21 -399.085918 6.5200 BFGS: 246 17:48:22 -399.375395 6.5083 BFGS: 247 17:48:23 -399.671787 6.4982 BFGS: 248 17:48:23 -399.974423 6.4825 BFGS: 249 17:48:23 -400.282993 6.4709 BFGS: 250 17:48:23 -400.597710 6.4556 BFGS: 251 17:48:24 -400.918348 6.4427 BFGS: 252 17:48:24 -401.244991 6.4276 BFGS: 253 17:48:25 -401.577457 6.4139 BFGS: 254 17:48:26 -401.915742 6.3988 BFGS: 255 17:48:26 -402.260371 6.3845 BFGS: 256 17:48:27 -402.610974 6.3725 BFGS: 257 17:48:28 -402.967177 6.3541 BFGS: 258 17:48:28 -403.328547 6.3410 BFGS: 259 17:48:28 -403.697772 6.3143 BFGS: 260 17:48:29 -404.071354 6.3048 BFGS: 261 17:48:29 -404.449958 6.2839 BFGS: 262 17:48:29 -404.833024 6.2726 BFGS: 263 17:48:30 -405.220692 6.2561 BFGS: 264 17:48:30 -405.612635 6.2437 BFGS: 265 17:48:30 -406.008778 6.2280 BFGS: 266 17:48:31 -406.408732 6.2151 BFGS: 267 17:48:31 -406.812353 6.2374 BFGS: 268 17:48:31 -407.219314 6.2794 BFGS: 269 17:48:32 -407.629416 6.3207 BFGS: 270 17:48:32 -408.042355 6.3614 BFGS: 271 17:48:33 -408.457891 6.4013 BFGS: 272 17:48:33 -408.875726 6.4404 BFGS: 273 17:48:33 -409.295593 6.4786 BFGS: 274 17:48:34 -409.717341 6.5155 BFGS: 275 17:48:34 -410.142360 6.5531 BFGS: 276 17:48:34 -410.568046 6.5909 BFGS: 277 17:48:35 -410.995058 6.6254 BFGS: 278 17:48:35 -411.422380 6.6628 BFGS: 279 17:48:36 -411.849995 6.6941 BFGS: 280 17:48:36 -412.277253 6.7244 BFGS: 281 17:48:37 -412.704223 6.7529 BFGS: 282 17:48:37 -413.130305 6.7801 BFGS: 283 17:48:37 -413.555678 6.8095 BFGS: 284 17:48:38 -413.980103 6.8335 BFGS: 285 17:48:38 -414.402715 6.8554 BFGS: 286 17:48:39 -414.821584 6.8739 BFGS: 287 17:48:39 -415.241028 6.8931 BFGS: 288 17:48:39 -415.660697 6.9123 BFGS: 289 17:48:40 -416.080096 6.9310 BFGS: 290 17:48:40 -416.499161 6.9592 BFGS: 291 17:48:41 -416.916968 6.9757 BFGS: 292 17:48:41 -417.334154 6.9976 BFGS: 293 17:48:41 -417.750244 7.0227 BFGS: 294 17:48:42 -418.164086 7.0362 BFGS: 295 17:48:42 -418.575542 7.0587 BFGS: 296 17:48:42 -418.983239 7.0694 BFGS: 297 17:48:43 -419.387100 7.0792 BFGS: 298 17:48:43 -419.785853 7.0878 BFGS: 299 17:48:43 -420.178520 7.0951 BFGS: 300 17:48:44 -420.563752 7.1012 BFGS: 301 17:48:45 -420.940390 7.1059 BFGS: 302 17:48:45 -421.307214 7.1096 BFGS: 303 17:48:46 -421.663482 7.1124 BFGS: 304 17:48:46 -422.009271 7.1159 BFGS: 305 17:48:47 -422.345581 7.1177 BFGS: 306 17:48:47 -422.673487 7.1198 BFGS: 307 17:48:48 -422.996252 7.1216 BFGS: 308 17:48:48 -423.316354 7.1227 BFGS: 309 17:48:49 -423.636677 7.1223 BFGS: 310 17:48:50 -423.959029 7.1220 BFGS: 311 17:48:50 -424.284894 7.1170 BFGS: 312 17:48:51 -424.615029 7.1097 BFGS: 313 17:48:51 -424.949688 7.1001 BFGS: 314 17:48:51 -425.288933 7.0880 BFGS: 315 17:48:52 -425.632558 7.0737 BFGS: 316 17:48:52 -425.980449 7.0624 BFGS: 317 17:48:53 -426.331699 7.0437 BFGS: 318 17:48:53 -426.686186 7.0242 BFGS: 319 17:48:54 -427.043223 7.0016 BFGS: 320 17:48:54 -427.402485 6.9775 BFGS: 321 17:48:54 -427.763880 6.9540 BFGS: 322 17:48:55 -428.126336 6.9268 BFGS: 323 17:48:56 -428.489658 6.8985 BFGS: 324 17:48:56 -428.853151 6.8691 BFGS: 325 17:48:57 -429.216455 6.8387 BFGS: 326 17:48:57 -429.579074 6.8074 BFGS: 327 17:48:58 -429.940671 6.7754 BFGS: 328 17:48:59 -430.300963 6.7437 BFGS: 329 17:49:00 -430.659640 6.7105 BFGS: 330 17:49:01 -431.016455 6.7954 BFGS: 331 17:49:01 -431.371262 6.8851 BFGS: 332 17:49:02 -431.723906 6.9753 BFGS: 333 17:49:02 -432.074321 7.0656 BFGS: 334 17:49:02 -432.422453 7.1560 BFGS: 335 17:49:03 -432.768319 7.2472 BFGS: 336 17:49:03 -433.112237 7.3365 BFGS: 337 17:49:03 -433.454338 7.4211 BFGS: 338 17:49:04 -433.794109 7.5089 BFGS: 339 17:49:05 -434.131957 7.5986 BFGS: 340 17:49:06 -434.467913 7.6821 BFGS: 341 17:49:07 -434.801730 7.7670 BFGS: 342 17:49:08 -435.133819 7.8514 BFGS: 343 17:49:08 -435.464014 7.9348 BFGS: 344 17:49:08 -435.792755 8.0171 BFGS: 345 17:49:09 -436.120135 8.0975 BFGS: 346 17:49:09 -436.446213 8.1783 BFGS: 347 17:49:10 -436.771010 8.2574 BFGS: 348 17:49:10 -437.094853 8.3325 BFGS: 349 17:49:11 -437.417626 8.4080 BFGS: 350 17:49:11 -437.739945 8.4840 BFGS: 351 17:49:12 -438.061021 8.5567 BFGS: 352 17:49:12 -438.381417 8.6264 BFGS: 353 17:49:13 -438.701074 8.6959 BFGS: 354 17:49:13 -439.020129 8.7632 BFGS: 355 17:49:14 -439.338579 8.8297 BFGS: 356 17:49:14 -439.656514 8.8942 BFGS: 357 17:49:14 -439.973956 8.9576 BFGS: 358 17:49:15 -440.291200 9.0193 BFGS: 359 17:49:15 -440.607760 9.0799 BFGS: 360 17:49:16 -440.923987 9.1391 BFGS: 361 17:49:17 -441.239924 9.1963 BFGS: 362 17:49:17 -441.555573 9.2523 BFGS: 363 17:49:18 -441.870982 9.3066 BFGS: 364 17:49:18 -442.186164 9.3596 BFGS: 365 17:49:19 -442.501152 9.4110 BFGS: 366 17:49:19 -442.815960 9.4610 BFGS: 367 17:49:20 -443.130614 9.5096 BFGS: 368 17:49:20 -443.445127 9.5568 BFGS: 369 17:49:21 -443.759517 9.6025 BFGS: 370 17:49:22 -444.073798 9.6469 BFGS: 371 17:49:22 -444.387984 9.6899 BFGS: 372 17:49:23 -444.702085 9.7315 BFGS: 373 17:49:23 -445.016113 9.7718 BFGS: 374 17:49:23 -445.330080 9.8108 BFGS: 375 17:49:23 -445.643993 9.8485 BFGS: 376 17:49:24 -445.957864 9.8849 BFGS: 377 17:49:24 -446.271701 9.9201 BFGS: 378 17:49:25 -446.585512 9.9541 BFGS: 379 17:49:25 -446.899308 9.9869 BFGS: 380 17:49:25 -447.213098 10.0185 BFGS: 381 17:49:26 -447.527154 10.0519 BFGS: 382 17:49:26 -447.841806 10.0809 BFGS: 383 17:49:27 -448.156059 10.1096 BFGS: 384 17:49:27 -448.470026 10.1380 BFGS: 385 17:49:28 -448.784336 10.1639 BFGS: 386 17:49:28 -449.098567 10.1938 BFGS: 387 17:49:29 -449.412778 10.2163 BFGS: 388 17:49:29 -449.727143 10.2426 BFGS: 389 17:49:30 -450.041872 10.2643 BFGS: 390 17:49:30 -450.356843 10.2898 BFGS: 391 17:49:30 -450.640655 10.4081 BFGS: 392 17:49:30 -450.961402 10.4384 BFGS: 393 17:49:31 -451.282924 10.4603 BFGS: 394 17:49:32 -451.606146 10.4879 BFGS: 395 17:49:32 -451.931216 10.5083 BFGS: 396 17:49:33 -452.258141 10.5293 BFGS: 397 17:49:33 -452.587804 10.5482 BFGS: 398 17:49:33 -452.920368 10.5671 BFGS: 399 17:49:34 -453.256175 10.5840 BFGS: 400 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11.2716 BFGS: 1070 17:55:25 -1057.585635 11.0222 BFGS: 1071 17:55:25 -1058.074415 10.7877 BFGS: 1072 17:55:26 -1058.559438 10.5712 BFGS: 1073 17:55:26 -1059.034163 10.3234 BFGS: 1074 17:55:27 -1059.495378 10.0810 BFGS: 1075 17:55:28 -1059.943181 9.8428 BFGS: 1076 17:55:28 -1060.383592 9.6003 BFGS: 1077 17:55:29 -1060.797714 9.3866 BFGS: 1078 17:55:29 -1061.225472 9.1278 BFGS: 1079 17:55:30 -1061.623877 8.9095 BFGS: 1080 17:55:30 -1062.030981 8.6475 BFGS: 1081 17:55:31 -1062.408793 8.4381 BFGS: 1082 17:55:32 -1062.796666 8.2006 BFGS: 1083 17:55:32 -1063.161349 7.9596 BFGS: 1084 17:55:33 -1063.523158 7.7092 BFGS: 1085 17:55:33 -1063.864986 7.4931 BFGS: 1086 17:55:34 -1064.209733 7.2481 BFGS: 1087 17:55:34 -1064.536939 7.0031 BFGS: 1088 17:55:35 -1064.857062 6.7549 BFGS: 1089 17:55:36 -1065.163284 6.5151 BFGS: 1090 17:55:36 -1065.464328 6.2630 BFGS: 1091 17:55:37 -1065.749849 6.0292 BFGS: 1092 17:55:38 -1066.032869 5.7739 BFGS: 1093 17:55:39 -1066.299966 5.5395 BFGS: 1094 17:55:39 -1066.564801 5.2846 BFGS: 1095 17:55:40 -1066.811048 5.0587 BFGS: 1096 17:55:41 -1067.059985 4.7951 BFGS: 1097 17:55:41 -1067.290546 4.5618 BFGS: 1098 17:55:41 -1067.520617 4.2996 BFGS: 1099 17:55:42 -1067.735945 4.0727 BFGS: 1100 17:55:43 -1067.950169 3.7997 BFGS: 1101 17:55:44 -1068.147999 3.5560 BFGS: 1102 17:55:45 -1068.342147 3.2931 BFGS: 1103 17:55:46 -1068.523962 3.0440 BFGS: 1104 17:55:46 -1068.700551 2.7814 BFGS: 1105 17:55:47 -1068.866200 2.5289 BFGS: 1106 17:55:48 -1069.025011 2.4742 BFGS: 1107 17:55:49 -1069.174948 2.4644 BFGS: 1108 17:55:49 -1069.318334 2.4514 BFGS: 1109 17:55:50 -1069.453757 2.4408 BFGS: 1110 17:55:51 -1069.582401 2.4321 BFGS: 1111 17:55:51 -1069.702558 2.4211 BFGS: 1112 17:55:51 -1069.814901 2.4089 BFGS: 1113 17:55:52 -1069.919388 2.3970 BFGS: 1114 17:55:53 -1070.017482 2.3831 BFGS: 1115 17:55:53 -1070.108065 2.3700 BFGS: 1116 17:55:54 -1070.192837 2.3548 BFGS: 1117 17:55:55 -1070.270793 2.3402 BFGS: 1118 17:55:55 -1070.343753 2.3234 BFGS: 1119 17:55:55 -1070.410995 2.3082 BFGS: 1120 17:55:56 -1070.473979 2.2899 BFGS: 1121 17:55:57 -1070.533601 2.2707 BFGS: 1122 17:55:57 -1070.590802 2.2499 BFGS: 1123 17:55:58 -1070.647017 2.2330 BFGS: 1124 17:55:58 -1070.704617 2.4995 BFGS: 1125 17:55:59 -1070.764366 2.7518 BFGS: 1126 17:55:59 -1070.832007 3.0281 BFGS: 1127 17:55:59 -1070.906943 3.2799 BFGS: 1128 17:56:00 -1070.998435 3.5540 BFGS: 1129 17:56:01 -1071.105962 3.8055 BFGS: 1130 17:56:01 -1071.244525 4.0825 BFGS: 1131 17:56:01 -1071.408372 4.3066 BFGS: 1132 17:56:02 -1071.638325 4.5798 BFGS: 1133 17:56:03 -1071.922051 4.7772 BFGS: 1134 17:56:03 -1072.383981 5.0284 BFGS: 1135 17:56:04 -1072.998407 5.0073 BFGS: 1136 17:56:04 -1073.683443 4.6789 BFGS: 1137 17:56:05 -1073.984048 4.2043 BFGS: 1138 17:56:05 -1074.160725 3.8117 BFGS: 1139 17:56:05 -1074.310265 3.4738 BFGS: 1140 17:56:06 -1074.442198 3.1148 BFGS: 1141 17:56:06 -1074.558117 2.7983 BFGS: 1142 17:56:07 -1074.662710 2.4579 BFGS: 1143 17:56:07 -1074.753185 2.2070 BFGS: 1144 17:56:08 -1074.835639 1.8426 BFGS: 1145 17:56:08 -1074.901479 1.5441 BFGS: 1146 17:56:09 -1074.956214 1.2213 BFGS: 1147 17:56:09 -1074.997839 0.9155 BFGS: 1148 17:56:10 -1075.027465 0.5977 BFGS: 1149 17:56:10 -1075.044456 0.3102 BFGS: 1150 17:56:11 -1075.049815 0.0219 BFGS: 1151 17:56:11 -1075.049842 0.0207 BFGS: 1152 17:56:12 -1075.049874 0.0172 BFGS: 1153 17:56:12 -1075.049882 0.0050 BFGS: 1154 17:56:13 -1075.049882 0.0009 BFGS: 1155 17:56:13 -1075.049883 0.0005 BFGS: 1156 17:56:14 -1075.049883 0.0002 BFGS: 1157 17:56:15 -1075.049883 0.0001 BFGS: 1158 17:56:15 -1075.049883 0.0000 BFGS: 1159 17:56:16 -1075.049883 0.0000 BFGS: 1160 17:56:17 -1075.049883 0.0000 BFGS: 1161 17:56:17 -1075.049883 0.0000 BFGS: 1162 17:56:18 -1075.049883 0.0000 BFGS: 1163 17:56:18 -1075.049883 0.0000 BFGS: 1164 17:56:19 -1075.049883 0.0000 Minimization converged after 1164 steps. Maximum force component: 5.7847915371192675e-09 eV/Angstrom Maximum stress component: 4.052151967597881e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.93618554e-33] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.48198987e-01 8.58840431e-17 0.00000000e+00] [1.51801013e-01 5.00000000e-01 5.00000000e-01] [3.48198987e-01 5.00000000e-01 1.86435585e-35] [6.51801013e-01 8.58840431e-17 5.00000000e-01] [1.51801013e-01 8.58840431e-17 1.21132971e-35] [8.48198987e-01 5.00000000e-01 5.00000000e-01] [6.51801013e-01 5.00000000e-01 2.17112888e-35] [3.48198987e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 1.74695926e-01 2.50000000e-01] [7.50000000e-01 3.25304074e-01 7.50000000e-01] [7.50000000e-01 6.74695926e-01 2.50000000e-01] [2.50000000e-01 8.25304074e-01 7.50000000e-01] [7.50000000e-01 8.25304074e-01 7.50000000e-01] [2.50000000e-01 6.74695926e-01 2.50000000e-01] [2.50000000e-01 3.25304074e-01 7.50000000e-01] [7.50000000e-01 1.74695926e-01 2.50000000e-01] [1.00000000e+00 6.80684796e-01 4.31869943e-01] [1.00000000e+00 8.19315204e-01 9.31869943e-01] [1.00000000e+00 1.80684796e-01 6.81300572e-02] [1.00000000e+00 3.19315204e-01 5.68130057e-01] [5.00000000e-01 1.80684796e-01 4.31869943e-01] [5.00000000e-01 3.19315204e-01 9.31869943e-01] [5.00000000e-01 6.80684796e-01 6.81300572e-02] [5.00000000e-01 8.19315204e-01 5.68130057e-01] [7.50298854e-01 7.53099496e-02 6.40965313e-01] [2.49701146e-01 4.24690050e-01 1.40965313e-01] [2.49701146e-01 5.75309950e-01 8.59034687e-01] [7.50298854e-01 9.24690050e-01 3.59034687e-01] [2.50298854e-01 5.75309950e-01 6.40965313e-01] [7.49701146e-01 9.24690050e-01 1.40965313e-01] [7.49701146e-01 7.53099496e-02 8.59034687e-01] [2.50298854e-01 4.24690050e-01 3.59034687e-01] [2.49701146e-01 9.24690050e-01 3.59034687e-01] [7.50298854e-01 5.75309950e-01 8.59034687e-01] [7.50298854e-01 4.24690050e-01 1.40965313e-01] [2.49701146e-01 7.53099496e-02 6.40965313e-01] [7.49701146e-01 4.24690050e-01 3.59034687e-01] [2.50298854e-01 7.53099496e-02 8.59034687e-01] [2.50298854e-01 9.24690050e-01 1.40965313e-01] [7.49701146e-01 5.75309950e-01 6.40965313e-01]] cellpar = Cell([[4.115725586381412, 1.4048496353976955e-35, 0.0], [-1.3441788847781046e-35, 4.741828021316034, 0.0], [0.0, 0.0, 11.139070045382296]]) forces = [[ 3.24673501e-29 2.99251420e-29 3.51487075e-29] [-7.79216403e-29 -1.19700568e-28 -6.15102382e-29] [ 4.13544367e-64 -1.45885067e-28 0.00000000e+00] [ 2.54488841e-64 -8.97754259e-29 -8.78717688e-29] [ 1.03895520e-28 2.99251420e-29 9.66589457e-29] [ 7.79216403e-29 -2.09475994e-28 -8.78717688e-30] [-5.19477602e-29 5.98502839e-29 7.02974150e-29] [-5.08977682e-64 1.79550852e-28 -5.27230613e-29] [-3.79443440e-09 -1.29518105e-44 -7.02974150e-29] [ 3.79443440e-09 -2.99251420e-29 3.51487075e-29] [-3.79443440e-09 -1.29518105e-44 -7.02974150e-29] [ 3.79443440e-09 -2.24438565e-29 0.00000000e+00] [ 3.79443440e-09 -5.98502839e-29 0.00000000e+00] [-3.79443440e-09 2.99251420e-29 3.51487075e-29] [ 3.79443440e-09 -5.98502839e-29 0.00000000e+00] [-3.79443440e-09 2.24438565e-29 7.02974150e-29] [-2.92206151e-29 5.78479154e-09 0.00000000e+00] [-9.74020504e-30 -5.78479154e-09 -5.27230613e-29] [ 3.24673501e-30 5.78479154e-09 0.00000000e+00] [-1.62336751e-29 -5.78479154e-09 5.27230613e-29] [-3.24673501e-30 -5.78479154e-09 0.00000000e+00] [-1.94804101e-29 5.78479154e-09 0.00000000e+00] [ 9.74020504e-30 -5.78479154e-09 6.15102382e-29] [-8.11683753e-30 5.78479154e-09 0.00000000e+00] [ 5.65191464e-45 -1.99381254e-09 -3.19281491e-09] [-5.65191464e-45 1.99381254e-09 -3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 3.19281491e-09] [-5.65191464e-45 1.99381254e-09 3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 -3.19281491e-09] [-5.65191464e-45 1.99381254e-09 -3.19281491e-09] [ 5.65191464e-45 -1.99381254e-09 3.19281491e-09] [-5.65191464e-45 1.99381254e-09 3.19281491e-09] [-4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 -2.03384217e-09 1.18691037e-09] [-4.61013796e-09 2.03384217e-09 1.18691037e-09] [-4.61013796e-09 -2.03384217e-09 -1.18691037e-09] [ 4.61013796e-09 2.03384217e-09 -1.18691037e-09]] stress = [-4.05215197e-10 1.30655993e-10 2.59402211e-10 0.00000000e+00 0.00000000e+00 -6.31579827e-34] energy per atom = -22.396872554827805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0