element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 15:43:45 -305.430743 33.1883 BFGS: 1 15:43:46 -341.771138 16.5775 BFGS: 2 15:43:48 -349.624334 15.4737 BFGS: 3 15:43:50 -360.982242 10.2144 BFGS: 4 15:43:51 -368.076536 7.1937 BFGS: 5 15:43:54 -373.351838 5.4397 BFGS: 6 15:43:57 -377.220990 5.6374 BFGS: 7 15:43:58 -380.744203 6.5386 BFGS: 8 15:44:00 -384.270102 7.3886 BFGS: 9 15:44:02 -387.961888 8.2072 BFGS: 10 15:44:07 -392.168875 9.0166 BFGS: 11 15:44:11 -397.475548 9.8088 BFGS: 12 15:44:13 -404.181451 10.4671 BFGS: 13 15:44:15 -411.101513 10.5547 BFGS: 14 15:44:18 -413.594140 10.1248 BFGS: 15 15:44:21 -415.392448 10.1133 BFGS: 16 15:44:24 -417.237088 10.1557 BFGS: 17 15:44:26 -419.247982 10.3033 BFGS: 18 15:44:28 -421.304624 10.4389 BFGS: 19 15:44:29 -423.450197 10.5778 BFGS: 20 15:44:30 -425.706720 10.7158 BFGS: 21 15:44:33 -428.107251 10.8541 BFGS: 22 15:44:34 -430.691954 10.9927 BFGS: 23 15:44:37 -433.513921 11.1326 BFGS: 24 15:44:39 -436.645364 11.2901 BFGS: 25 15:44:41 -440.080589 11.4342 BFGS: 26 15:44:42 -443.869834 11.5818 BFGS: 27 15:44:44 -448.117123 11.7242 BFGS: 28 15:44:45 -452.950264 11.8709 BFGS: 29 15:44:46 -458.529632 12.0270 BFGS: 30 15:44:46 -465.011884 12.2019 BFGS: 31 15:44:47 -472.484841 12.3953 BFGS: 32 15:44:48 -480.865740 12.6051 BFGS: 33 15:44:49 -490.099007 12.7893 BFGS: 34 15:44:50 -498.820291 13.0638 BFGS: 35 15:44:51 -504.208200 13.2827 BFGS: 36 15:44:52 -507.084728 13.5165 BFGS: 37 15:44:52 -509.044572 13.6955 BFGS: 38 15:44:53 -510.713756 13.8622 BFGS: 39 15:44:55 -512.278313 14.0129 BFGS: 40 15:44:57 -513.811889 14.1627 BFGS: 41 15:44:59 -515.348616 14.3092 BFGS: 42 15:45:00 -516.898867 14.8045 BFGS: 43 15:45:00 -518.472571 15.3501 BFGS: 44 15:45:01 -520.089713 15.9373 BFGS: 45 15:45:03 -521.762887 16.5690 BFGS: 46 15:45:05 -523.520016 17.2660 BFGS: 47 15:45:06 -525.400157 18.0490 BFGS: 48 15:45:07 -527.460729 18.9517 BFGS: 49 15:45:08 -529.792219 20.0189 BFGS: 50 15:45:10 -532.536718 21.3135 BFGS: 51 15:45:12 -535.896102 22.8938 BFGS: 52 15:45:13 -540.113056 24.7894 BFGS: 53 15:45:14 -545.458042 26.9671 BFGS: 54 15:45:15 -552.284805 29.3636 BFGS: 55 15:45:17 -561.121071 31.8111 BFGS: 56 15:45:18 -572.655797 33.7813 BFGS: 57 15:45:19 -587.140635 33.3957 BFGS: 58 15:45:20 -599.593963 26.2790 BFGS: 59 15:45:21 -602.860132 23.2687 BFGS: 60 15:45:22 -604.851196 22.1745 BFGS: 61 15:45:23 -606.641000 21.5428 BFGS: 62 15:45:24 -608.366989 21.1632 BFGS: 63 15:45:25 -610.073466 20.9577 BFGS: 64 15:45:25 -611.779056 20.8891 BFGS: 65 15:45:26 -613.493124 20.9332 BFGS: 66 15:45:27 -615.219733 21.0779 BFGS: 67 15:45:27 -616.960073 21.3172 BFGS: 68 15:45:29 -618.713071 21.6492 BFGS: 69 15:45:30 -620.475105 22.0751 BFGS: 70 15:45:31 -622.239244 22.5999 BFGS: 71 15:45:32 -623.995690 23.2200 BFGS: 72 15:45:32 -625.702642 23.8997 BFGS: 73 15:45:33 -627.124383 24.4672 BFGS: 74 15:45:34 -628.285702 24.8035 BFGS: 75 15:45:34 -629.254032 24.8212 BFGS: 76 15:45:35 -630.094384 24.6341 BFGS: 77 15:45:36 -630.863560 24.3513 BFGS: 78 15:45:36 -631.604690 24.0676 BFGS: 79 15:45:36 -632.343473 24.1610 BFGS: 80 15:45:37 -633.091341 24.5830 BFGS: 81 15:45:38 -633.854087 24.9049 BFGS: 82 15:45:38 -634.632428 25.2034 BFGS: 83 15:45:39 -635.427424 25.4312 BFGS: 84 15:45:39 -636.237273 25.6622 BFGS: 85 15:45:40 -637.062035 25.8357 BFGS: 86 15:45:41 -637.899386 26.0226 BFGS: 87 15:45:42 -638.748122 26.1709 BFGS: 88 15:45:42 -639.606806 26.3229 BFGS: 89 15:45:42 -640.475208 26.4493 BFGS: 90 15:45:43 -641.352474 26.5767 BFGS: 91 15:45:44 -642.237509 26.6844 BFGS: 92 15:45:45 -643.130042 26.7894 BFGS: 93 15:45:47 -644.030122 26.8811 BFGS: 94 15:45:50 -644.938117 26.9669 BFGS: 95 15:45:51 -645.854252 27.0398 BFGS: 96 15:45:53 -646.778596 27.1104 BFGS: 97 15:45:54 -647.711079 27.1639 BFGS: 98 15:45:55 -648.652798 27.2118 BFGS: 99 15:45:55 -649.604105 27.2471 BFGS: 100 15:45:56 -650.566120 27.2739 BFGS: 101 15:45:57 -651.538981 27.2889 BFGS: 102 15:45:58 -652.524061 27.2939 BFGS: 103 15:45:58 -653.521647 27.2861 BFGS: 104 15:46:01 -654.532442 27.2688 BFGS: 105 15:46:02 -655.557011 27.2395 BFGS: 106 15:46:03 -656.596544 27.1991 BFGS: 107 15:46:04 -657.651028 27.1481 BFGS: 108 15:46:05 -658.719824 27.0843 BFGS: 109 15:46:06 -659.803125 27.0183 BFGS: 110 15:46:07 -660.895609 26.9404 BFGS: 111 15:46:07 -661.996015 26.8605 BFGS: 112 15:46:08 -663.097156 26.7784 BFGS: 113 15:46:09 -664.198171 26.6991 BFGS: 114 15:46:10 -665.300075 26.6158 BFGS: 115 15:46:10 -666.401984 26.5367 BFGS: 116 15:46:11 -667.505801 26.4485 BFGS: 117 15:46:11 -668.609507 26.3717 BFGS: 118 15:46:13 -669.722300 26.2664 BFGS: 119 15:46:13 -670.818627 26.3079 BFGS: 120 15:46:14 -671.940249 26.2532 BFGS: 121 15:46:14 -673.070389 26.1541 BFGS: 122 15:46:14 -674.198972 26.0646 BFGS: 123 15:46:15 -675.326979 25.9738 BFGS: 124 15:46:15 -676.452914 25.8863 BFGS: 125 15:46:15 -677.574968 25.8004 BFGS: 126 15:46:16 -678.691331 25.7173 BFGS: 127 15:46:17 -679.799620 25.6380 BFGS: 128 15:46:17 -680.897104 25.5632 BFGS: 129 15:46:18 -681.980656 25.4938 BFGS: 130 15:46:19 -683.046864 25.4307 BFGS: 131 15:46:19 -684.092167 25.3747 BFGS: 132 15:46:20 -685.113092 25.3265 BFGS: 133 15:46:21 -686.106606 25.2863 BFGS: 134 15:46:21 -687.070685 25.2540 BFGS: 135 15:46:23 -688.005347 25.2268 BFGS: 136 15:46:24 -688.913610 25.2064 BFGS: 137 15:46:25 -689.818522 25.1805 BFGS: 138 15:46:27 -690.721667 25.1489 BFGS: 139 15:46:28 -691.623521 25.1103 BFGS: 140 15:46:28 -692.526160 25.0655 BFGS: 141 15:46:29 -693.432015 25.0156 BFGS: 142 15:46:30 -694.341072 24.9561 BFGS: 143 15:46:31 -695.256835 24.8898 BFGS: 144 15:46:31 -696.178443 24.8136 BFGS: 145 15:46:32 -697.110790 24.7261 BFGS: 146 15:46:32 -698.055896 24.6283 BFGS: 147 15:46:33 -699.016572 24.5184 BFGS: 148 15:46:33 -699.996281 24.3975 BFGS: 149 15:46:33 -700.996277 24.2604 BFGS: 150 15:46:34 -702.022907 24.1077 BFGS: 151 15:46:35 -703.081086 23.9361 BFGS: 152 15:46:35 -704.177371 23.7436 BFGS: 153 15:46:35 -705.319651 23.5272 BFGS: 154 15:46:36 -706.518097 23.2830 BFGS: 155 15:46:37 -707.785841 23.0059 BFGS: 156 15:46:38 -709.140046 22.6894 BFGS: 157 15:46:38 -710.603473 22.3253 BFGS: 158 15:46:39 -712.203450 21.9056 BFGS: 159 15:46:40 -713.977856 21.4087 BFGS: 160 15:46:40 -715.968468 20.8255 BFGS: 161 15:46:42 -718.212854 20.1348 BFGS: 162 15:46:43 -720.715289 19.3393 BFGS: 163 15:46:43 -723.400411 18.4672 BFGS: 164 15:46:45 -725.995680 17.6242 BFGS: 165 15:46:46 -728.337219 16.8461 BFGS: 166 15:46:47 -730.391100 16.2269 BFGS: 167 15:46:48 -732.414959 15.7187 BFGS: 168 15:46:50 -734.560864 15.3167 BFGS: 169 15:46:51 -736.848707 15.1222 BFGS: 170 15:46:52 -739.288790 15.2771 BFGS: 171 15:46:53 -741.890074 15.9251 BFGS: 172 15:46:55 -744.646385 18.7847 BFGS: 173 15:46:55 -747.540074 22.6703 BFGS: 174 15:46:57 -750.549728 26.3844 BFGS: 175 15:46:57 -753.699188 29.5194 BFGS: 176 15:46:58 -757.053571 31.6106 BFGS: 177 15:46:59 -760.814984 32.0565 BFGS: 178 15:46:59 -764.633568 30.5377 BFGS: 179 15:47:00 -768.354360 30.8345 BFGS: 180 15:47:01 -772.331609 31.1451 BFGS: 181 15:47:02 -777.037554 30.5537 BFGS: 182 15:47:02 -780.928640 29.3574 BFGS: 183 15:47:03 -784.162696 28.2843 BFGS: 184 15:47:03 -787.399676 27.4810 BFGS: 185 15:47:03 -790.736095 26.8114 BFGS: 186 15:47:04 -794.115383 26.2067 BFGS: 187 15:47:05 -797.334608 25.4905 BFGS: 188 15:47:06 -800.204763 24.6428 BFGS: 189 15:47:08 -802.654295 23.6154 BFGS: 190 15:47:08 -804.678431 22.5160 BFGS: 191 15:47:10 -806.316505 21.3606 BFGS: 192 15:47:10 -807.605167 22.1498 BFGS: 193 15:47:11 -808.590185 24.9649 BFGS: 194 15:47:11 -809.350474 27.6163 BFGS: 195 15:47:12 -809.935206 29.7255 BFGS: 196 15:47:12 -810.422504 31.8675 BFGS: 197 15:47:13 -810.821177 33.3142 BFGS: 198 15:47:13 -811.184558 35.1127 BFGS: 199 15:47:14 -811.487626 35.9416 BFGS: 200 15:47:15 -811.769989 37.3838 BFGS: 201 15:47:16 -812.005031 37.8689 BFGS: 202 15:47:17 -812.212283 38.7434 BFGS: 203 15:47:17 -812.379003 39.0740 BFGS: 204 15:47:18 -812.509568 39.5803 BFGS: 205 15:47:19 -812.600672 39.7607 BFGS: 206 15:47:20 -812.646579 40.0299 BFGS: 207 15:47:21 -812.678004 40.1912 BFGS: 208 15:47:22 -812.709464 40.4037 BFGS: 209 15:47:22 -812.789558 40.7304 BFGS: 210 15:47:24 -812.943135 41.0765 BFGS: 211 15:47:25 -813.194121 41.2414 BFGS: 212 15:47:26 -813.562425 41.2328 BFGS: 213 15:47:26 -814.067576 40.9832 BFGS: 214 15:47:27 -814.721080 40.4777 BFGS: 215 15:47:28 -815.533130 39.6736 BFGS: 216 15:47:31 -816.516412 38.5440 BFGS: 217 15:47:33 -817.682127 37.0413 BFGS: 218 15:47:33 -819.056038 35.0916 BFGS: 219 15:47:34 -820.667174 32.5875 BFGS: 220 15:47:36 -822.565593 29.3228 BFGS: 221 15:47:36 -824.833654 24.9014 BFGS: 222 15:47:37 -827.724187 17.9253 BFGS: 223 15:47:37 -830.744502 10.2050 BFGS: 224 15:47:37 -831.371310 10.5306 BFGS: 225 15:47:37 -831.952700 10.7987 BFGS: 226 15:47:38 -832.458676 11.0564 BFGS: 227 15:47:38 -832.950502 11.3082 BFGS: 228 15:47:39 -833.391890 11.5616 BFGS: 229 15:47:40 -833.802091 11.8146 BFGS: 230 15:47:40 -834.167252 12.0671 BFGS: 231 15:47:42 -834.492409 12.3162 BFGS: 232 15:47:43 -834.776467 12.5602 BFGS: 233 15:47:44 -835.022361 12.7998 BFGS: 234 15:47:44 -835.233874 13.0289 BFGS: 235 15:47:45 -835.417715 13.2507 BFGS: 236 15:47:45 -835.578044 13.4687 BFGS: 237 15:47:46 -835.718834 13.6922 BFGS: 238 15:47:46 -835.820686 13.8780 BFGS: 239 15:47:47 -835.896080 14.0344 BFGS: 240 15:47:48 -835.961124 14.1759 BFGS: 241 15:47:49 -836.031891 14.3482 BFGS: 242 15:47:50 -836.081996 14.4965 BFGS: 243 15:47:51 -836.109838 14.6044 BFGS: 244 15:47:51 -836.120465 14.6470 BFGS: 245 15:47:51 -836.124249 14.6788 BFGS: 246 15:47:51 -836.124620 14.6775 BFGS: 247 15:47:51 -836.142583 14.6840 BFGS: 248 15:47:52 -836.362156 14.6708 BFGS: 249 15:47:52 -836.877173 14.6481 BFGS: 250 15:47:52 -838.068203 15.1592 BFGS: 251 15:47:52 -838.994248 15.9299 BFGS: 252 15:47:52 -839.830317 16.2659 BFGS: 253 15:47:52 -840.636322 16.4085 BFGS: 254 15:47:53 -841.424034 16.4406 BFGS: 255 15:47:53 -842.196584 16.3955 BFGS: 256 15:47:53 -842.954721 16.3006 BFGS: 257 15:47:54 -843.702977 16.1600 BFGS: 258 15:47:55 -844.435667 15.9878 BFGS: 259 15:47:56 -845.153332 15.7937 BFGS: 260 15:47:56 -845.861587 15.5712 BFGS: 261 15:47:57 -846.553232 15.3287 BFGS: 262 15:47:57 -847.229142 15.0661 BFGS: 263 15:47:58 -847.891640 14.7850 BFGS: 264 15:47:59 -848.538189 14.4875 BFGS: 265 15:47:59 -849.163375 14.3860 BFGS: 266 15:48:00 -849.771834 14.3510 BFGS: 267 15:48:01 -850.363311 14.3104 BFGS: 268 15:48:02 -850.935662 14.2645 BFGS: 269 15:48:03 -851.487833 14.2133 BFGS: 270 15:48:03 -852.018688 14.1570 BFGS: 271 15:48:04 -852.527278 14.0957 BFGS: 272 15:48:05 -853.012830 14.0306 BFGS: 273 15:48:06 -853.473613 13.9605 BFGS: 274 15:48:06 -853.909963 13.8864 BFGS: 275 15:48:06 -854.320695 13.8089 BFGS: 276 15:48:07 -854.705221 13.7285 BFGS: 277 15:48:07 -855.063062 13.6470 BFGS: 278 15:48:08 -855.393225 13.5661 BFGS: 279 15:48:08 -855.695677 13.4829 BFGS: 280 15:48:08 -855.971813 13.3984 BFGS: 281 15:48:09 -856.220767 13.3131 BFGS: 282 15:48:10 -856.444297 13.2257 BFGS: 283 15:48:11 -856.641530 13.1369 BFGS: 284 15:48:12 -856.812648 13.0465 BFGS: 285 15:48:13 -856.957664 12.9550 BFGS: 286 15:48:14 -857.076904 12.8622 BFGS: 287 15:48:15 -857.170661 12.7679 BFGS: 288 15:48:16 -857.239371 12.6720 BFGS: 289 15:48:17 -857.283571 12.5741 BFGS: 290 15:48:17 -857.304177 12.4736 BFGS: 291 15:48:19 -857.306905 12.4327 BFGS: 292 15:48:20 -857.307847 12.4168 BFGS: 293 15:48:20 -857.309703 12.3878 BFGS: 294 15:48:21 -857.311580 12.3634 BFGS: 295 15:48:21 -857.316580 12.3201 BFGS: 296 15:48:22 -857.326840 12.2521 BFGS: 297 15:48:22 -857.346320 12.1863 BFGS: 298 15:48:23 -857.404289 12.0683 BFGS: 299 15:48:24 -857.520982 11.9538 BFGS: 300 15:48:24 -857.812970 11.8100 BFGS: 301 15:48:25 -858.345308 11.7426 BFGS: 302 15:48:25 -858.906711 11.7581 BFGS: 303 15:48:26 -859.505122 11.8210 BFGS: 304 15:48:26 -860.126528 11.8970 BFGS: 305 15:48:26 -860.763295 11.9850 BFGS: 306 15:48:26 -861.408168 12.0808 BFGS: 307 15:48:27 -862.056464 12.1826 BFGS: 308 15:48:27 -862.704768 12.2903 BFGS: 309 15:48:27 -863.349910 12.3994 BFGS: 310 15:48:28 -863.991096 12.5109 BFGS: 311 15:48:29 -864.627755 12.6226 BFGS: 312 15:48:29 -865.257566 12.7363 BFGS: 313 15:48:30 -865.883730 12.8498 BFGS: 314 15:48:30 -866.508981 12.9620 BFGS: 315 15:48:31 -867.135326 13.0720 BFGS: 316 15:48:31 -867.764123 13.1791 BFGS: 317 15:48:32 -868.396241 13.2828 BFGS: 318 15:48:33 -869.032830 13.3913 BFGS: 319 15:48:33 -869.675259 13.4861 BFGS: 320 15:48:34 -870.321035 13.5763 BFGS: 321 15:48:35 -870.970115 13.6608 BFGS: 322 15:48:36 -871.622801 13.7396 BFGS: 323 15:48:37 -872.276971 13.8100 BFGS: 324 15:48:37 -872.931636 13.8722 BFGS: 325 15:48:38 -873.585010 13.9249 BFGS: 326 15:48:39 -874.234474 13.9667 BFGS: 327 15:48:40 -874.876072 13.9963 BFGS: 328 15:48:41 -875.503324 14.0115 BFGS: 329 15:48:41 -876.101254 14.0096 BFGS: 330 15:48:42 -876.674865 13.9915 BFGS: 331 15:48:44 -877.251731 13.9333 BFGS: 332 15:48:44 -877.856415 13.8481 BFGS: 333 15:48:45 -878.506727 13.7473 BFGS: 334 15:48:46 -879.208714 13.6458 BFGS: 335 15:48:47 -879.957783 13.5553 BFGS: 336 15:48:47 -880.743524 13.4877 BFGS: 337 15:48:48 -881.548887 13.4354 BFGS: 338 15:48:49 -882.372335 13.4333 BFGS: 339 15:48:49 -883.195048 13.4213 BFGS: 340 15:48:50 -884.024502 13.4266 BFGS: 341 15:48:51 -884.848274 13.4512 BFGS: 342 15:48:51 -885.668982 13.4887 BFGS: 343 15:48:52 -886.477857 13.5413 BFGS: 344 15:48:53 -887.280670 13.6023 BFGS: 345 15:48:53 -888.067677 13.6747 BFGS: 346 15:48:53 -888.848685 13.7500 BFGS: 347 15:48:54 -889.609767 13.8415 BFGS: 348 15:48:54 -890.368708 13.9215 BFGS: 349 15:48:54 -891.101022 14.0099 BFGS: 350 15:48:55 -891.836706 14.0889 BFGS: 351 15:48:56 -892.548082 14.1736 BFGS: 352 15:48:57 -893.256345 14.2511 BFGS: 353 15:48:58 -893.954631 14.3296 BFGS: 354 15:48:59 -894.644874 14.4021 BFGS: 355 15:49:00 -895.332541 14.4754 BFGS: 356 15:49:01 -896.000691 14.5417 BFGS: 357 15:49:01 -896.675917 14.6066 BFGS: 358 15:49:01 -897.292182 14.6614 BFGS: 359 15:49:01 -897.939386 14.7183 BFGS: 360 15:49:01 -898.602865 14.7768 BFGS: 361 15:49:01 -899.263600 14.8326 BFGS: 362 15:49:01 -899.920885 14.8857 BFGS: 363 15:49:02 -900.575243 14.9362 BFGS: 364 15:49:03 -901.226919 14.9842 BFGS: 365 15:49:03 -901.876142 15.0295 BFGS: 366 15:49:04 -902.522958 15.0723 BFGS: 367 15:49:05 -903.167434 15.1126 BFGS: 368 15:49:06 -903.809642 15.1608 BFGS: 369 15:49:06 -904.449098 15.1949 BFGS: 370 15:49:08 -905.086603 15.2269 BFGS: 371 15:49:09 -905.721445 15.2557 BFGS: 372 15:49:09 -906.352914 15.2815 BFGS: 373 15:49:09 -906.981496 15.3039 BFGS: 374 15:49:10 -907.605806 15.3233 BFGS: 375 15:49:10 -908.228591 15.3404 BFGS: 376 15:49:11 -908.844722 15.3532 BFGS: 377 15:49:11 -909.459199 15.3707 BFGS: 378 15:49:12 -910.062707 15.3776 BFGS: 379 15:49:13 -910.674011 15.3783 BFGS: 380 15:49:13 -911.259218 15.3810 BFGS: 381 15:49:15 -911.863333 15.3754 BFGS: 382 15:49:16 -912.442210 15.3783 BFGS: 383 15:49:16 -913.025333 15.3661 BFGS: 384 15:49:17 -913.596407 15.3525 BFGS: 385 15:49:18 -914.163863 15.3345 BFGS: 386 15:49:19 -914.722038 15.3136 BFGS: 387 15:49:20 -915.274218 15.2891 BFGS: 388 15:49:21 -915.817680 15.2616 BFGS: 389 15:49:21 -916.354115 15.2306 BFGS: 390 15:49:22 -916.881815 15.1966 BFGS: 391 15:49:22 -917.401962 15.1593 BFGS: 392 15:49:22 -917.913217 15.1191 BFGS: 393 15:49:22 -918.416994 15.0877 BFGS: 394 15:49:23 -918.910927 15.0418 BFGS: 395 15:49:24 -919.398950 14.9927 BFGS: 396 15:49:25 -919.876246 14.9417 BFGS: 397 15:49:25 -920.348029 14.8869 BFGS: 398 15:49:26 -920.807867 14.8311 BFGS: 399 15:49:27 -921.264234 14.7708 BFGS: 400 15:49:27 -921.706181 14.7112 BFGS: 401 15:49:27 -922.148542 14.6453 BFGS: 402 15:49:28 -922.572468 14.5829 BFGS: 403 15:49:28 -923.001041 14.5117 BFGS: 404 15:49:28 -923.409776 14.4459 BFGS: 405 15:49:29 -923.822131 14.3719 BFGS: 406 15:49:30 -924.219312 14.3018 BFGS: 407 15:49:32 -924.616144 14.2263 BFGS: 408 15:49:33 -925.002575 14.1526 BFGS: 409 15:49:33 -925.386504 14.0808 BFGS: 410 15:49:34 -925.762123 14.0044 BFGS: 411 15:49:34 -926.135577 13.9263 BFGS: 412 15:49:35 -926.502660 13.8485 BFGS: 413 15:49:36 -926.866788 13.7692 BFGS: 414 15:49:37 -927.225911 13.6902 BFGS: 415 15:49:37 -927.582288 13.6100 BFGS: 416 15:49:38 -927.934574 13.5304 BFGS: 417 15:49:39 -928.284535 13.4498 BFGS: 418 15:49:39 -928.631116 13.3699 BFGS: 419 15:49:39 -928.975910 13.2983 BFGS: 420 15:49:40 -929.317618 13.2189 BFGS: 421 15:49:40 -929.658667 13.1416 BFGS: 422 15:49:41 -929.996639 13.0626 BFGS: 423 15:49:41 -930.334506 12.9828 BFGS: 424 15:49:42 -930.669709 12.9047 BFGS: 425 15:49:43 -931.004954 12.8824 BFGS: 426 15:49:43 -931.337994 12.9311 BFGS: 427 15:49:43 -931.670956 12.9828 BFGS: 428 15:49:44 -932.002287 13.0266 BFGS: 429 15:49:44 -932.334007 13.0711 BFGS: 430 15:49:45 -932.663543 13.1125 BFGS: 431 15:49:45 -932.993953 13.1547 BFGS: 432 15:49:47 -933.322830 13.1918 BFGS: 433 15:49:47 -933.652661 13.2293 BFGS: 434 15:49:48 -933.980084 13.2661 BFGS: 435 15:49:49 -934.313904 13.2942 BFGS: 436 15:49:49 -934.649458 13.3183 BFGS: 437 15:49:50 -934.985673 13.3397 BFGS: 438 15:49:51 -935.322729 13.3586 BFGS: 439 15:49:52 -935.660888 13.3748 BFGS: 440 15:49:52 -936.000422 13.3890 BFGS: 441 15:49:53 -936.341952 13.3990 BFGS: 442 15:49:53 -936.685195 13.4113 BFGS: 443 15:49:54 -937.030251 13.4154 BFGS: 444 15:49:54 -937.376602 13.4199 BFGS: 445 15:49:54 -937.724665 13.4210 BFGS: 446 15:49:54 -938.075012 13.4174 BFGS: 447 15:49:55 -938.426326 13.4144 BFGS: 448 15:49:56 -938.778617 13.4080 BFGS: 449 15:49:57 -939.131561 13.4008 BFGS: 450 15:49:57 -939.485296 13.3900 BFGS: 451 15:49:57 -939.839923 13.3807 BFGS: 452 15:49:57 -940.194663 13.3679 BFGS: 453 15:49:58 -940.549124 13.3553 BFGS: 454 15:49:58 -940.903250 13.3406 BFGS: 455 15:49:59 -941.256814 13.3256 BFGS: 456 15:50:00 -941.609816 13.3093 BFGS: 457 15:50:00 -941.962582 13.2910 BFGS: 458 15:50:00 -942.315694 13.2739 BFGS: 459 15:50:01 -942.668325 13.2551 BFGS: 460 15:50:01 -943.020162 13.2371 BFGS: 461 15:50:02 -943.371261 13.2171 BFGS: 462 15:50:02 -943.721427 13.1974 BFGS: 463 15:50:03 -944.070629 13.1764 BFGS: 464 15:50:03 -944.418189 13.1581 BFGS: 465 15:50:03 -944.764436 13.6355 BFGS: 466 15:50:04 -945.108657 14.4904 BFGS: 467 15:50:04 -945.451254 15.3588 BFGS: 468 15:50:04 -945.791277 16.2551 BFGS: 469 15:50:05 -946.129528 17.1549 BFGS: 470 15:50:06 -946.464789 18.0845 BFGS: 471 15:50:06 -946.797820 19.0179 BFGS: 472 15:50:07 -947.127734 19.9774 BFGS: 473 15:50:08 -947.454660 20.9458 BFGS: 474 15:50:08 -947.778264 21.9262 BFGS: 475 15:50:09 -948.098369 22.9233 BFGS: 476 15:50:09 -948.414966 23.9298 BFGS: 477 15:50:09 -948.728024 24.9515 BFGS: 478 15:50:10 -949.037011 25.9772 BFGS: 479 15:50:10 -949.341699 27.0217 BFGS: 480 15:50:11 -949.642455 28.0708 BFGS: 481 15:50:11 -949.938582 29.1406 BFGS: 482 15:50:11 -950.230805 30.2000 BFGS: 483 15:50:12 -950.518089 31.2874 BFGS: 484 15:50:13 -950.801259 32.3598 BFGS: 485 15:50:13 -951.079491 33.4585 BFGS: 486 15:50:14 -951.353564 34.5417 BFGS: 487 15:50:15 -951.623137 35.6462 BFGS: 488 15:50:16 -951.888151 36.7394 BFGS: 489 15:50:16 -952.149087 37.8375 BFGS: 490 15:50:17 -952.405695 38.9326 BFGS: 491 15:50:17 -952.658462 40.0195 BFGS: 492 15:50:17 -952.907557 41.1047 BFGS: 493 15:50:18 -953.153717 42.1737 BFGS: 494 15:50:18 -953.396414 43.2392 BFGS: 495 15:50:19 -953.636789 44.2901 BFGS: 496 15:50:20 -953.874468 45.3230 BFGS: 497 15:50:21 -954.110213 46.3286 BFGS: 498 15:50:21 -954.344790 47.3090 BFGS: 499 15:50:22 -954.578054 48.2620 BFGS: 500 15:50:23 -954.810905 49.1769 BFGS: 501 15:50:23 -955.043744 50.0595 BFGS: 502 15:50:24 -955.277096 50.8929 BFGS: 503 15:50:25 -955.511276 51.6863 BFGS: 504 15:50:25 -955.746788 52.4196 BFGS: 505 15:50:25 -955.983872 53.1057 BFGS: 506 15:50:26 -956.223180 53.7194 BFGS: 507 15:50:26 -956.464345 54.2810 BFGS: 508 15:50:28 -956.708125 54.7557 BFGS: 509 15:50:28 -956.954526 55.1742 BFGS: 510 15:50:28 -957.203973 55.4888 BFGS: 511 15:50:29 -957.456326 55.7465 BFGS: 512 15:50:30 -957.712054 55.8780 BFGS: 513 15:50:31 -957.970867 55.9552 BFGS: 514 15:50:32 -958.233147 55.8852 BFGS: 515 15:50:32 -958.498840 55.7553 BFGS: 516 15:50:33 -958.768666 55.4478 BFGS: 517 15:50:33 -959.042528 55.0837 BFGS: 518 15:50:34 -959.320566 54.4930 BFGS: 519 15:50:35 -959.602812 53.8498 BFGS: 520 15:50:36 -959.890874 52.9061 BFGS: 521 15:50:36 -960.185372 51.8681 BFGS: 522 15:50:36 -960.487104 50.3922 BFGS: 523 15:50:37 -960.788401 48.7162 BFGS: 524 15:50:38 -961.074726 46.2418 BFGS: 525 15:50:39 -961.242129 44.6776 BFGS: 526 15:50:39 -961.390522 42.5911 BFGS: 527 15:50:40 -961.470103 42.2190 BFGS: 528 15:50:41 -961.546745 41.9207 BFGS: 529 15:50:41 -961.623634 41.9453 BFGS: 530 15:50:42 -961.725083 41.6123 BFGS: 531 15:50:43 -961.862570 40.8472 BFGS: 532 15:50:43 -962.037049 39.3691 BFGS: 533 15:50:44 -962.127064 38.5827 BFGS: 534 15:50:45 -962.184166 38.1387 BFGS: 535 15:50:45 -962.221701 37.9685 BFGS: 536 15:50:46 -962.239394 38.0674 BFGS: 537 15:50:47 -962.251167 38.3392 BFGS: 538 15:50:47 -962.256719 38.5424 BFGS: 539 15:50:48 -962.259462 38.7396 BFGS: 540 15:50:49 -962.260522 38.8085 BFGS: 541 15:50:49 -962.261164 38.9116 BFGS: 542 15:50:49 -962.261359 38.9162 BFGS: 543 15:50:50 -962.263220 38.9552 BFGS: 544 15:50:50 -962.267464 38.9935 BFGS: 545 15:50:51 -962.279905 39.0606 BFGS: 546 15:50:52 -962.309882 39.1399 BFGS: 547 15:50:52 -962.391410 39.2288 BFGS: 548 15:50:53 -962.565637 39.2451 BFGS: 549 15:50:53 -962.839432 39.1207 BFGS: 550 15:50:53 -963.240355 38.8388 BFGS: 551 15:50:54 -963.778640 38.3891 BFGS: 552 15:50:54 -964.460792 37.7487 BFGS: 553 15:50:55 -965.309785 36.8777 BFGS: 554 15:50:55 -966.345490 35.7293 BFGS: 555 15:50:56 -967.613977 34.2096 BFGS: 556 15:50:57 -969.212627 32.1242 BFGS: 557 15:50:57 -971.467229 28.8510 BFGS: 558 15:50:58 -973.747803 25.2433 BFGS: 559 15:50:58 -975.638875 22.2580 BFGS: 560 15:50:59 -977.667807 19.2421 BFGS: 561 15:50:59 -979.147187 17.1937 BFGS: 562 15:51:00 -980.400828 15.5458 BFGS: 563 15:51:00 -981.527000 14.0957 BFGS: 564 15:51:01 -982.557718 12.7491 BFGS: 565 15:51:02 -983.500571 11.4577 BFGS: 566 15:51:03 -984.365153 10.2314 BFGS: 567 15:51:03 -985.144080 10.0388 BFGS: 568 15:51:03 -985.825201 9.8304 BFGS: 569 15:51:03 -986.412212 9.6097 BFGS: 570 15:51:03 -986.883212 9.3834 BFGS: 571 15:51:04 -987.235352 9.1513 BFGS: 572 15:51:04 -987.454759 8.9286 BFGS: 573 15:51:04 -987.538995 8.7968 BFGS: 574 15:51:04 -987.574443 8.7894 BFGS: 575 15:51:04 -987.617560 8.8524 BFGS: 576 15:51:04 -987.629588 8.9136 BFGS: 577 15:51:04 -987.638211 8.9928 BFGS: 578 15:51:05 -987.641595 9.0341 BFGS: 579 15:51:06 -987.643281 9.0841 BFGS: 580 15:51:06 -987.643446 9.0905 BFGS: 581 15:51:07 -987.643769 9.1050 BFGS: 582 15:51:07 -987.643893 9.1086 BFGS: 583 15:51:08 -987.644636 9.1199 BFGS: 584 15:51:08 -987.646231 9.1345 BFGS: 585 15:51:08 -987.650825 9.1582 BFGS: 586 15:51:08 -987.662498 9.1924 BFGS: 587 15:51:08 -987.693510 9.2377 BFGS: 588 15:51:08 -987.774330 9.2859 BFGS: 589 15:51:08 -987.984929 9.2931 BFGS: 590 15:51:08 -988.397990 9.1670 BFGS: 591 15:51:08 -988.935891 8.9129 BFGS: 592 15:51:08 -989.590389 8.5497 BFGS: 593 15:51:08 -990.343673 8.0819 BFGS: 594 15:51:08 -991.157059 7.5343 BFGS: 595 15:51:09 -992.036638 6.8695 BFGS: 596 15:51:10 -992.906338 6.6674 BFGS: 597 15:51:10 -993.787199 6.2860 BFGS: 598 15:51:10 -994.597011 5.6901 BFGS: 599 15:51:10 -995.313575 4.8865 BFGS: 600 15:51:11 -995.904336 3.8607 BFGS: 601 15:51:12 -996.289826 2.7229 BFGS: 602 15:51:12 -996.478954 1.4330 BFGS: 603 15:51:13 -996.517445 1.1432 BFGS: 604 15:51:13 -996.522947 1.0573 BFGS: 605 15:51:14 -996.525689 0.9251 BFGS: 606 15:51:14 -996.525733 0.9129 BFGS: 607 15:51:15 -996.525740 0.9120 BFGS: 608 15:51:16 -996.525743 0.9114 BFGS: 609 15:51:16 -996.525748 0.9109 BFGS: 610 15:51:16 -996.525753 0.9103 BFGS: 611 15:51:16 -996.525775 0.9091 BFGS: 612 15:51:17 -996.525825 0.9068 BFGS: 613 15:51:17 -996.525964 0.9029 BFGS: 614 15:51:17 -996.526317 0.8949 BFGS: 615 15:51:18 -996.527243 0.8797 BFGS: 616 15:51:18 -996.529611 0.8468 BFGS: 617 15:51:18 -996.535503 0.7780 BFGS: 618 15:51:19 -996.548994 0.6344 BFGS: 619 15:51:20 -996.574242 0.6312 BFGS: 620 15:51:20 -996.599980 0.5925 BFGS: 621 15:51:20 -996.622781 0.3484 BFGS: 622 15:51:20 -996.628829 0.0986 BFGS: 623 15:51:20 -996.629357 0.0163 BFGS: 624 15:51:20 -996.629387 0.0015 BFGS: 625 15:51:21 -996.629388 0.0003 BFGS: 626 15:51:21 -996.629388 0.0001 BFGS: 627 15:51:22 -996.629388 0.0000 BFGS: 628 15:51:22 -996.629388 0.0000 BFGS: 629 15:51:23 -996.629388 0.0000 BFGS: 630 15:51:24 -996.629388 0.0000 BFGS: 631 15:51:24 -996.629388 0.0000 Minimization converged after 631 steps. Maximum force component: 3.826038030989209e-09 eV/Angstrom Maximum stress component: 1.745904024477538e-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 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.90090984e-01 5.16788671e-32 3.57470582e-32] [7.09909016e-01 3.78047987e-32 0.00000000e+00] [0.00000000e+00 2.90090984e-01 0.00000000e+00] [0.00000000e+00 7.09909016e-01 2.68782589e-30] [2.09909016e-01 5.00000000e-01 5.00000000e-01] [7.90090984e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.09909016e-01 5.00000000e-01] [5.00000000e-01 7.90090984e-01 5.00000000e-01] [1.26765265e-12 5.86847987e-01 8.28445530e-01] [1.00000000e+00 4.13152013e-01 8.28445530e-01] [4.13152013e-01 1.26565425e-12 8.28445530e-01] [5.86847987e-01 1.00000000e+00 8.28445530e-01] [1.00000000e+00 5.86847987e-01 1.71554470e-01] [1.26765265e-12 4.13152013e-01 1.71554470e-01] [5.86847987e-01 1.26565425e-12 1.71554470e-01] [4.13152013e-01 1.00000000e+00 1.71554470e-01] [5.00000000e-01 9.13152013e-01 6.71554470e-01] [5.00000000e-01 8.68479865e-02 6.71554470e-01] [8.68479865e-02 5.00000000e-01 6.71554470e-01] [9.13152013e-01 5.00000000e-01 6.71554470e-01] [5.00000000e-01 9.13152013e-01 3.28445530e-01] [5.00000000e-01 8.68479865e-02 3.28445530e-01] [9.13152013e-01 5.00000000e-01 3.28445530e-01] [8.68479865e-02 5.00000000e-01 3.28445530e-01] [8.89727680e-01 6.76123294e-01 5.00000000e-01] [1.10272320e-01 3.23876706e-01 5.00000000e-01] [3.23876706e-01 8.89727680e-01 5.00000000e-01] [6.76123294e-01 1.10272320e-01 5.00000000e-01] [1.10272320e-01 6.76123294e-01 5.00000000e-01] [8.89727680e-01 3.23876706e-01 5.00000000e-01] [6.76123294e-01 8.89727680e-01 5.00000000e-01] [3.23876706e-01 1.10272320e-01 5.00000000e-01] [6.10272320e-01 8.23876706e-01 1.00000000e+00] [3.89727680e-01 1.76123294e-01 1.00000000e+00] [1.76123294e-01 6.10272320e-01 1.00000000e+00] [8.23876706e-01 3.89727680e-01 1.00000000e+00] [3.89727680e-01 8.23876706e-01 2.82334314e-12] [6.10272320e-01 1.76123294e-01 2.82332695e-12] [8.23876706e-01 6.10272320e-01 2.82334478e-12] [1.76123294e-01 3.89727680e-01 2.82330614e-12]] cellpar = Cell([[9.152844960906258, -5.469444981743247e-35, 6.706719405214371e-36], [-8.559561759546884e-35, 9.15284496090627, 1.042197570368711e-17], [3.0873662326135553e-35, -2.3358695351934422e-18, 3.7374632824644642]]) forces = [[ 4.69320901e-29 3.61016078e-30 1.88693675e-28] [ 1.44406431e-29 1.44406431e-29 -2.35867093e-29] [-5.41524117e-30 3.61016078e-29 7.07601280e-29] [-1.12470490e-63 5.77625725e-29 -7.07601280e-29] [-8.66438587e-29 1.44406431e-29 1.64429784e-47] [ 2.88812862e-29 -2.94828185e-47 4.71734187e-29] [-2.88812862e-29 -1.44406431e-29 -2.35867093e-29] [ 1.44406431e-29 -2.88812862e-29 9.43468374e-29] [-6.27656568e-10 3.75435859e-45 -5.89667734e-30] [ 6.27656568e-10 -3.75435859e-45 5.89667734e-30] [ 5.86972158e-45 -6.27656568e-10 -7.38273949e-28] [-5.86972158e-45 6.27656568e-10 7.14687240e-28] [ 6.27656568e-10 -3.61016078e-30 2.94833867e-30] [-6.27656568e-10 3.75251592e-45 -2.94833867e-30] [-5.86972158e-45 6.27656568e-10 7.23532256e-28] [ 5.86972158e-45 -6.27656568e-10 -7.16161409e-28] [-2.64150684e-09 9.43319529e-10 8.79162532e-10] [ 2.64150684e-09 -9.43319529e-10 8.79162532e-10] [-9.43319529e-10 -2.64150684e-09 8.79162532e-10] [ 9.43319529e-10 2.64150684e-09 8.79162532e-10] [ 2.64150684e-09 9.43319529e-10 -8.79162532e-10] [-2.64150684e-09 -9.43319529e-10 -8.79162532e-10] [ 9.43319529e-10 -2.64150684e-09 -8.79162532e-10] [-9.43319529e-10 2.64150684e-09 -8.79162532e-10] [ 2.64150684e-09 -9.43319529e-10 -8.79162532e-10] [-2.64150684e-09 9.43319529e-10 -8.79162532e-10] [ 9.43319529e-10 2.64150684e-09 -8.79162532e-10] [-9.43319529e-10 -2.64150684e-09 -8.79162532e-10] [-2.64150684e-09 -9.43319529e-10 8.79162532e-10] [ 2.64150684e-09 9.43319529e-10 8.79162532e-10] [-9.43319529e-10 2.64150684e-09 8.79162532e-10] [ 9.43319529e-10 -2.64150684e-09 8.79162532e-10] [ 3.82603803e-09 1.00200008e-09 -1.81747975e-09] [-3.82603803e-09 -1.00200008e-09 -1.81747975e-09] [-1.00200008e-09 3.82603803e-09 -1.81747975e-09] [ 1.00200008e-09 -3.82603803e-09 -1.81747975e-09] [-3.82603803e-09 1.00200008e-09 1.81747975e-09] [ 3.82603803e-09 -1.00200008e-09 1.81747975e-09] [ 1.00200008e-09 3.82603803e-09 1.81747975e-09] [-1.00200008e-09 -3.82603803e-09 1.81747975e-09] [-3.82603803e-09 -1.00200008e-09 1.81747975e-09] [ 3.82603803e-09 1.00200008e-09 1.81747975e-09] [ 1.00200008e-09 -3.82603803e-09 1.81747975e-09] [-1.00200008e-09 3.82603803e-09 1.81747975e-09] [ 3.82603803e-09 -1.00200008e-09 -1.81747975e-09] [-3.82603803e-09 1.00200008e-09 -1.81747975e-09] [-1.00200008e-09 -3.82603803e-09 -1.81747975e-09] [ 1.00200008e-09 3.82603803e-09 -1.81747975e-09]] stress = [ 1.74590402e-10 1.74590402e-10 4.47101224e-11 5.44872647e-27 -1.38063752e-45 7.51115062e-61] energy per atom = -20.763112243361313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_126_fik_k, while relaxed is A2B_tI48_139_fin_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.