element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:00:31 192.087622 45.0194 BFGS: 1 17:00:31 141.823595 41.1059 BFGS: 2 17:00:31 105.910728 39.2263 BFGS: 3 17:00:31 78.931932 37.8850 BFGS: 4 17:00:31 56.715895 36.4327 BFGS: 5 17:00:31 38.110346 34.8579 BFGS: 6 17:00:31 23.798443 33.3741 BFGS: 7 17:00:31 12.097715 31.9641 BFGS: 8 17:00:32 2.198451 30.6230 BFGS: 9 17:00:32 -6.472810 29.3314 BFGS: 10 17:00:32 -14.513189 28.0309 BFGS: 11 17:00:32 -21.775509 26.7709 BFGS: 12 17:00:32 -28.455357 25.5388 BFGS: 13 17:00:33 -34.408582 24.3824 BFGS: 14 17:00:33 -40.288282 23.1773 BFGS: 15 17:00:33 -45.730236 22.0080 BFGS: 16 17:00:33 -50.732788 20.9970 BFGS: 17 17:00:33 -55.300586 20.6638 BFGS: 18 17:00:33 -59.447801 20.3262 BFGS: 19 17:00:33 -63.199465 20.1762 BFGS: 20 17:00:33 -66.465384 19.6643 BFGS: 21 17:00:33 -69.567213 19.3370 BFGS: 22 17:00:33 -72.374232 19.0182 BFGS: 23 17:00:34 -74.919260 18.7091 BFGS: 24 17:00:34 -77.234183 18.5958 BFGS: 25 17:00:34 -79.278840 18.3116 BFGS: 26 17:00:34 -81.167960 17.8504 BFGS: 27 17:00:34 -82.987336 17.5777 BFGS: 28 17:00:34 -84.669859 17.3139 BFGS: 29 17:00:34 -86.231756 17.0585 BFGS: 30 17:00:34 -87.682860 16.8119 BFGS: 31 17:00:34 -89.027465 16.5751 BFGS: 32 17:00:34 -90.278943 16.2430 BFGS: 33 17:00:34 -91.475733 16.0209 BFGS: 34 17:00:34 -92.597166 15.9103 BFGS: 35 17:00:34 -93.633134 15.8344 BFGS: 36 17:00:34 -94.593248 15.4031 BFGS: 37 17:00:34 -95.553531 15.2065 BFGS: 38 17:00:34 -96.469367 15.0151 BFGS: 39 17:00:35 -97.344805 14.8284 BFGS: 40 17:00:35 -98.184617 14.7491 BFGS: 41 17:00:35 -98.977003 14.5721 BFGS: 42 17:00:35 -99.741107 14.2961 BFGS: 43 17:00:35 -100.493390 14.1250 BFGS: 44 17:00:35 -101.220185 13.9574 BFGS: 45 17:00:35 -101.923088 13.7929 BFGS: 46 17:00:35 -102.603629 13.6315 BFGS: 47 17:00:35 -103.263309 13.5748 BFGS: 48 17:00:35 -103.891681 13.3179 BFGS: 49 17:00:35 -104.514847 13.1644 BFGS: 50 17:00:35 -105.120712 13.1147 BFGS: 51 17:00:35 -105.699822 12.8653 BFGS: 52 17:00:35 -106.275179 12.8197 BFGS: 53 17:00:36 -106.826797 12.7867 BFGS: 54 17:00:36 -107.355984 12.4335 BFGS: 55 17:00:36 -107.891234 12.2927 BFGS: 56 17:00:36 -108.414057 12.1536 BFGS: 57 17:00:36 -108.924695 12.1166 BFGS: 58 17:00:36 -109.416825 12.2278 BFGS: 59 17:00:36 -109.883471 11.7487 BFGS: 60 17:00:36 -110.365396 11.6155 BFGS: 61 17:00:36 -110.835602 11.5836 BFGS: 62 17:00:36 -111.287279 11.3548 BFGS: 63 17:00:36 -111.734918 11.3256 BFGS: 64 17:00:36 -112.165522 11.1993 BFGS: 65 17:00:37 -112.586023 11.1875 BFGS: 66 17:00:37 -112.973674 10.9527 BFGS: 67 17:00:37 -113.362480 10.7333 BFGS: 68 17:00:37 -113.749605 10.7113 BFGS: 69 17:00:37 -114.113324 10.5935 BFGS: 70 17:00:37 -114.465449 10.4772 BFGS: 71 17:00:37 -114.806289 10.3625 BFGS: 72 17:00:37 -115.136701 10.3598 BFGS: 73 17:00:37 -115.445650 10.2975 BFGS: 74 17:00:37 -115.739324 9.9326 BFGS: 75 17:00:37 -116.051249 9.8230 BFGS: 76 17:00:37 -116.352438 9.8112 BFGS: 77 17:00:37 -116.606311 9.6114 BFGS: 78 17:00:37 -116.876187 9.5070 BFGS: 79 17:00:37 -117.127320 9.4054 BFGS: 80 17:00:37 -117.363099 9.3065 BFGS: 81 17:00:38 -117.586195 9.2098 BFGS: 82 17:00:38 -117.798421 9.1151 BFGS: 83 17:00:38 -118.001126 9.0224 BFGS: 84 17:00:38 -118.195809 8.9314 BFGS: 85 17:00:38 -118.382786 8.8421 BFGS: 86 17:00:38 -118.562605 8.7545 BFGS: 87 17:00:38 -118.736049 8.6683 BFGS: 88 17:00:38 -118.903364 8.5836 BFGS: 89 17:00:38 -119.064587 8.5004 BFGS: 90 17:00:38 -119.220310 8.4186 BFGS: 91 17:00:38 -119.370394 8.2627 BFGS: 92 17:00:38 -119.533361 8.1816 BFGS: 93 17:00:38 -119.686433 8.1024 BFGS: 94 17:00:38 -119.831061 8.0248 BFGS: 95 17:00:38 -119.968478 7.9486 BFGS: 96 17:00:39 -120.099312 7.8739 BFGS: 97 17:00:39 -120.224361 7.8005 BFGS: 98 17:00:39 -120.343777 7.7283 BFGS: 99 17:00:39 -120.457699 7.5658 BFGS: 100 17:00:39 -120.586433 7.4944 BFGS: 101 17:00:39 -120.705504 7.4246 BFGS: 102 17:00:39 -120.816338 7.3563 BFGS: 103 17:00:39 -120.919927 7.2894 BFGS: 104 17:00:39 -121.016958 7.2237 BFGS: 105 17:00:39 -121.108425 7.1592 BFGS: 106 17:00:39 -121.194235 7.0958 BFGS: 107 17:00:39 -121.275039 7.0335 BFGS: 108 17:00:39 -121.350986 6.9723 BFGS: 109 17:00:39 -121.422855 7.0568 BFGS: 110 17:00:39 -121.486459 6.8526 BFGS: 111 17:00:39 -121.572691 6.7914 BFGS: 112 17:00:39 -121.648663 6.7318 BFGS: 113 17:00:39 -121.715906 6.6735 BFGS: 114 17:00:39 -121.775731 6.6164 BFGS: 115 17:00:40 -121.829174 6.5604 BFGS: 116 17:00:40 -121.876767 6.5054 BFGS: 117 17:00:40 -121.918845 6.4514 BFGS: 118 17:00:40 -121.956021 6.3983 BFGS: 119 17:00:40 -121.988685 6.3461 BFGS: 120 17:00:40 -122.016821 6.2947 BFGS: 121 17:00:40 -122.040786 6.2441 BFGS: 122 17:00:40 -122.060481 6.1943 BFGS: 123 17:00:40 -122.076215 6.1452 BFGS: 124 17:00:40 -122.088265 6.0969 BFGS: 125 17:00:40 -122.096519 6.0493 BFGS: 126 17:00:40 -122.101350 6.0023 BFGS: 127 17:00:40 -122.102671 5.9561 BFGS: 128 17:00:40 -122.100267 5.9104 BFGS: 129 17:00:40 -122.094881 5.8654 BFGS: 130 17:00:40 -122.086234 5.8211 BFGS: 131 17:00:40 -122.074437 5.7773 BFGS: 132 17:00:40 -122.059590 5.7341 BFGS: 133 17:00:40 -122.041751 5.6915 BFGS: 134 17:00:41 -122.021005 5.6494 BFGS: 135 17:00:41 -121.997409 5.6078 BFGS: 136 17:00:41 -121.971082 5.5668 BFGS: 137 17:00:41 -121.942192 5.5262 BFGS: 138 17:00:41 -121.910500 5.4862 BFGS: 139 17:00:41 -121.876463 5.4467 BFGS: 140 17:00:41 -121.840097 5.4076 BFGS: 141 17:00:41 -121.801420 5.3689 BFGS: 142 17:00:41 -121.760883 5.4642 BFGS: 143 17:00:41 -121.719667 5.2922 BFGS: 144 17:00:41 -121.690453 5.2531 BFGS: 145 17:00:42 -121.655562 5.2146 BFGS: 146 17:00:42 -121.616560 5.1767 BFGS: 147 17:00:42 -121.573736 5.1394 BFGS: 148 17:00:42 -121.527461 5.1025 BFGS: 149 17:00:42 -121.478384 5.0662 BFGS: 150 17:00:42 -121.426599 5.0303 BFGS: 151 17:00:42 -121.373092 5.1251 BFGS: 152 17:00:42 -121.318121 4.9591 BFGS: 153 17:00:42 -121.272932 4.9229 BFGS: 154 17:00:42 -121.223212 4.8873 BFGS: 155 17:00:42 -121.169925 4.8522 BFGS: 156 17:00:42 -121.113521 4.8176 BFGS: 157 17:00:42 -121.054355 4.7834 BFGS: 158 17:00:42 -120.992872 4.7496 BFGS: 159 17:00:43 -120.929041 4.7162 BFGS: 160 17:00:43 -120.863460 4.6832 BFGS: 161 17:00:43 -120.796139 4.6505 BFGS: 162 17:00:43 -120.727280 4.6182 BFGS: 163 17:00:43 -120.656893 4.5861 BFGS: 164 17:00:43 -120.585292 4.5544 BFGS: 165 17:00:43 -120.512380 4.5230 BFGS: 166 17:00:43 -120.438223 4.4919 BFGS: 167 17:00:43 -120.363152 4.4611 BFGS: 168 17:00:43 -120.286896 4.4306 BFGS: 169 17:00:43 -120.209897 4.4004 BFGS: 170 17:00:43 -120.131862 4.3704 BFGS: 171 17:00:43 -120.053070 4.3406 BFGS: 172 17:00:43 -119.973404 4.3112 BFGS: 173 17:00:44 -119.892998 4.2820 BFGS: 174 17:00:44 -119.811936 4.2530 BFGS: 175 17:00:44 -119.730280 4.2243 BFGS: 176 17:00:44 -119.647909 4.1959 BFGS: 177 17:00:44 -119.564922 4.1676 BFGS: 178 17:00:44 -119.482115 4.2605 BFGS: 179 17:00:44 -119.398694 4.0673 BFGS: 180 17:00:44 -119.326167 4.0388 BFGS: 181 17:00:44 -119.251007 4.0106 BFGS: 182 17:00:44 -119.174010 3.9828 BFGS: 183 17:00:44 -119.095310 3.9552 BFGS: 184 17:00:44 -119.015048 3.9280 BFGS: 185 17:00:44 -118.933589 3.9010 BFGS: 186 17:00:44 -118.851020 3.8743 BFGS: 187 17:00:44 -118.767472 3.8478 BFGS: 188 17:00:45 -118.683063 3.8216 BFGS: 189 17:00:45 -118.597779 3.7956 BFGS: 190 17:00:45 -118.511881 3.7698 BFGS: 191 17:00:45 -118.425294 3.7443 BFGS: 192 17:00:45 -118.338217 3.7190 BFGS: 193 17:00:45 -118.250535 3.6939 BFGS: 194 17:00:45 -118.162433 3.6690 BFGS: 195 17:00:45 -118.073901 3.6444 BFGS: 196 17:00:45 -117.984955 3.6199 BFGS: 197 17:00:45 -117.895615 3.5957 BFGS: 198 17:00:45 -117.805918 3.5716 BFGS: 199 17:00:45 -117.715889 3.5478 BFGS: 200 17:00:45 -117.625549 3.5242 BFGS: 201 17:00:45 -117.534903 3.5007 BFGS: 202 17:00:45 -117.443981 3.4775 BFGS: 203 17:00:46 -117.352800 3.4544 BFGS: 204 17:00:46 -117.261335 3.4315 BFGS: 205 17:00:46 -117.169666 3.4088 BFGS: 206 17:00:46 -117.077712 3.3863 BFGS: 207 17:00:46 -116.985570 3.3640 BFGS: 208 17:00:46 -116.893200 3.3419 BFGS: 209 17:00:46 -116.800713 3.3199 BFGS: 210 17:00:46 -116.707815 3.2981 BFGS: 211 17:00:46 -116.615270 3.2056 BFGS: 212 17:00:46 -116.525407 3.1841 BFGS: 213 17:00:46 -116.435292 3.1627 BFGS: 214 17:00:46 -116.344688 3.1416 BFGS: 215 17:00:46 -116.253508 3.1206 BFGS: 216 17:00:46 -116.162031 3.0998 BFGS: 217 17:00:46 -116.070304 3.0791 BFGS: 218 17:00:46 -115.978221 3.0587 BFGS: 219 17:00:46 -115.885926 3.0384 BFGS: 220 17:00:47 -115.793401 3.0183 BFGS: 221 17:00:47 -115.700588 2.9983 BFGS: 222 17:00:47 -115.607646 2.9786 BFGS: 223 17:00:47 -115.514512 2.9590 BFGS: 224 17:00:47 -115.421234 2.9395 BFGS: 225 17:00:47 -115.327790 2.9202 BFGS: 226 17:00:47 -115.234209 2.9011 BFGS: 227 17:00:47 -115.140503 2.8822 BFGS: 228 17:00:47 -115.046614 2.8634 BFGS: 229 17:00:47 -114.952664 2.8447 BFGS: 230 17:00:47 -114.858623 2.8263 BFGS: 231 17:00:47 -114.764477 2.8079 BFGS: 232 17:00:47 -114.670220 2.7898 BFGS: 233 17:00:47 -114.575908 2.7717 BFGS: 234 17:00:47 -114.481514 2.7539 BFGS: 235 17:00:47 -114.386872 2.7361 BFGS: 236 17:00:48 -114.292269 2.7186 BFGS: 237 17:00:48 -114.197606 2.7011 BFGS: 238 17:00:48 -114.102953 2.6839 BFGS: 239 17:00:48 -114.008241 2.6667 BFGS: 240 17:00:48 -113.913484 2.6498 BFGS: 241 17:00:48 -113.818674 2.6329 BFGS: 242 17:00:48 -113.723709 2.6162 BFGS: 243 17:00:48 -113.628818 2.5996 BFGS: 244 17:00:48 -113.533832 2.5832 BFGS: 245 17:00:48 -113.438871 2.5669 BFGS: 246 17:00:48 -113.343878 2.5508 BFGS: 247 17:00:48 -113.248861 2.5348 BFGS: 248 17:00:48 -113.153761 2.5189 BFGS: 249 17:00:48 -113.058701 2.5032 BFGS: 250 17:00:48 -112.963607 2.4876 BFGS: 251 17:00:48 -112.868510 2.4721 BFGS: 252 17:00:49 -112.773295 2.4567 BFGS: 253 17:00:49 -112.678112 2.4415 BFGS: 254 17:00:49 -112.582985 2.4265 BFGS: 255 17:00:49 -112.487849 2.4115 BFGS: 256 17:00:49 -112.392697 2.3967 BFGS: 257 17:00:49 -112.297555 2.3820 BFGS: 258 17:00:49 -112.202420 2.3674 BFGS: 259 17:00:49 -112.107280 2.3529 BFGS: 260 17:00:49 -112.012090 2.3386 BFGS: 261 17:00:49 -111.916912 2.3244 BFGS: 262 17:00:49 -111.821803 2.3103 BFGS: 263 17:00:49 -111.726587 2.2963 BFGS: 264 17:00:49 -111.631449 2.2824 BFGS: 265 17:00:49 -111.536220 2.2686 BFGS: 266 17:00:49 -111.441161 2.2550 BFGS: 267 17:00:49 -111.346135 2.2415 BFGS: 268 17:00:49 -111.251118 2.2281 BFGS: 269 17:00:50 -111.156081 2.2148 BFGS: 270 17:00:50 -111.061081 2.2016 BFGS: 271 17:00:50 -110.966150 2.1886 BFGS: 272 17:00:50 -110.871064 2.1168 BFGS: 273 17:00:50 -110.778029 2.1041 BFGS: 274 17:00:50 -110.684931 2.0915 BFGS: 275 17:00:50 -110.591769 2.0790 BFGS: 276 17:00:50 -110.498460 2.0666 BFGS: 277 17:00:50 -110.405047 2.0543 BFGS: 278 17:00:50 -110.311666 2.0422 BFGS: 279 17:00:50 -110.218177 2.0301 BFGS: 280 17:00:50 -110.124719 2.0181 BFGS: 281 17:00:50 -110.031235 2.0062 BFGS: 282 17:00:50 -109.937736 1.9944 BFGS: 283 17:00:50 -109.844233 1.9827 BFGS: 284 17:00:50 -109.750682 1.9712 BFGS: 285 17:00:51 -109.657139 1.9596 BFGS: 286 17:00:51 -109.563673 1.9482 BFGS: 287 17:00:51 -109.470171 1.9369 BFGS: 288 17:00:51 -109.376709 1.9257 BFGS: 289 17:00:51 -109.283211 1.9146 BFGS: 290 17:00:51 -109.189875 1.9036 BFGS: 291 17:00:51 -109.096595 1.8926 BFGS: 292 17:00:51 -109.003314 1.8817 BFGS: 293 17:00:51 -108.910140 1.8710 BFGS: 294 17:00:51 -108.817022 1.8603 BFGS: 295 17:00:51 -108.723919 1.8497 BFGS: 296 17:00:51 -108.630938 1.8392 BFGS: 297 17:00:51 -108.537992 1.8287 BFGS: 298 17:00:51 -108.445102 1.8183 BFGS: 299 17:00:52 -108.352289 1.8081 BFGS: 300 17:00:52 -108.259629 1.7979 BFGS: 301 17:00:52 -108.167063 1.7877 BFGS: 302 17:00:52 -108.074533 1.7777 BFGS: 303 17:00:52 -107.982156 1.7677 BFGS: 304 17:00:52 -107.889872 1.7578 BFGS: 305 17:00:52 -107.797686 1.7480 BFGS: 306 17:00:52 -107.705506 1.7383 BFGS: 307 17:00:52 -107.613545 1.7286 BFGS: 308 17:00:52 -107.521650 1.7190 BFGS: 309 17:00:52 -107.429877 1.7094 BFGS: 310 17:00:52 -107.338273 1.7000 BFGS: 311 17:00:53 -107.246788 1.6906 BFGS: 312 17:00:53 -107.155439 1.6813 BFGS: 313 17:00:53 -107.064178 1.6720 BFGS: 314 17:00:53 -106.973088 1.6628 BFGS: 315 17:00:53 -106.882158 1.6537 BFGS: 316 17:00:53 -106.791314 1.6446 BFGS: 317 17:00:53 -106.700609 1.6355 BFGS: 318 17:00:53 -106.610121 1.6266 BFGS: 319 17:00:53 -106.519715 1.6177 BFGS: 320 17:00:53 -106.429512 1.6089 BFGS: 321 17:00:53 -106.339482 1.6001 BFGS: 322 17:00:53 -106.249613 1.5914 BFGS: 323 17:00:53 -106.159868 1.5827 BFGS: 324 17:00:53 -106.070289 1.5741 BFGS: 325 17:00:53 -105.980941 1.5655 BFGS: 326 17:00:53 -105.891712 1.5570 BFGS: 327 17:00:53 -105.802711 1.5486 BFGS: 328 17:00:54 -105.713885 1.5402 BFGS: 329 17:00:54 -105.625197 1.5319 BFGS: 330 17:00:54 -105.536757 1.5236 BFGS: 331 17:00:54 -105.448451 1.5153 BFGS: 332 17:00:54 -105.360380 1.5071 BFGS: 333 17:00:54 -105.272509 1.4990 BFGS: 334 17:00:54 -105.184789 1.4909 BFGS: 335 17:00:54 -105.097274 1.4828 BFGS: 336 17:00:54 -105.009992 1.4748 BFGS: 337 17:00:54 -104.922934 1.4669 BFGS: 338 17:00:54 -104.836025 1.4589 BFGS: 339 17:00:54 -104.749381 1.4511 BFGS: 340 17:00:54 -104.662813 1.4432 BFGS: 341 17:00:54 -104.576540 1.4354 BFGS: 342 17:00:54 -104.490536 1.4277 BFGS: 343 17:00:54 -104.404741 1.4200 BFGS: 344 17:00:54 -104.319122 1.4123 BFGS: 345 17:00:54 -104.233759 1.4047 BFGS: 346 17:00:55 -104.148583 1.3971 BFGS: 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-101.941809 1.1669 BFGS: 374 17:00:56 -101.863170 1.1603 BFGS: 375 17:00:56 -101.784691 1.1538 BFGS: 376 17:00:56 -101.706322 1.1472 BFGS: 377 17:00:56 -101.628121 1.1407 BFGS: 378 17:00:56 -101.550105 1.1342 BFGS: 379 17:00:56 -101.472186 1.1277 BFGS: 380 17:00:56 -101.394464 1.1212 BFGS: 381 17:00:56 -101.316878 1.1148 BFGS: 382 17:00:57 -101.239424 1.1084 BFGS: 383 17:00:57 -101.162088 1.1020 BFGS: 384 17:00:57 -101.084738 1.0957 BFGS: 385 17:00:57 -101.007631 1.0893 BFGS: 386 17:00:57 -100.930591 1.0830 BFGS: 387 17:00:57 -100.853690 1.0767 BFGS: 388 17:00:57 -100.776884 1.0705 BFGS: 389 17:00:57 -100.700111 1.0642 BFGS: 390 17:00:57 -100.623473 1.0580 BFGS: 391 17:00:57 -100.546893 1.0518 BFGS: 392 17:00:57 -100.470393 1.0457 BFGS: 393 17:00:57 -100.393936 1.0395 BFGS: 394 17:00:57 -100.317455 1.0334 BFGS: 395 17:00:57 -100.241087 1.0273 BFGS: 396 17:00:57 -100.164718 1.0212 BFGS: 397 17:00:58 -100.088409 1.0152 BFGS: 398 17:00:58 -100.012116 1.0092 BFGS: 399 17:00:58 -99.935800 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0.0158 BFGS: 1808 17:02:18 -67.660116 0.0158 BFGS: 1809 17:02:18 -67.647728 0.0158 BFGS: 1810 17:02:18 -67.635734 0.0158 BFGS: 1811 17:02:18 -67.624112 0.0158 BFGS: 1812 17:02:18 -67.612850 0.0158 BFGS: 1813 17:02:18 -67.601933 0.0158 BFGS: 1814 17:02:18 -67.591351 0.0157 BFGS: 1815 17:02:18 -67.581099 0.0157 BFGS: 1816 17:02:18 -67.571176 0.0157 BFGS: 1817 17:02:18 -67.561579 0.0157 BFGS: 1818 17:02:18 -67.552308 0.0157 BFGS: 1819 17:02:18 -67.543369 0.0156 BFGS: 1820 17:02:18 -67.534764 0.0156 BFGS: 1821 17:02:18 -67.526502 0.0156 BFGS: 1822 17:02:18 -67.518593 0.0155 BFGS: 1823 17:02:19 -67.511048 0.0155 BFGS: 1824 17:02:19 -67.503879 0.0154 BFGS: 1825 17:02:19 -67.497102 0.0154 BFGS: 1826 17:02:19 -67.492646 0.0104 BFGS: 1827 17:02:19 -67.493630 0.0152 BFGS: 1828 17:02:19 -67.495595 0.0152 BFGS: 1829 17:02:19 -67.497657 0.0151 BFGS: 1830 17:02:19 -67.499816 0.0150 BFGS: 1831 17:02:19 -67.504026 0.0099 BFGS: 1832 17:02:19 -67.507745 0.0097 BFGS: 1833 17:02:19 -67.509442 0.0146 BFGS: 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17:02:21 -67.582893 0.0107 BFGS: 1861 17:02:21 -67.586543 0.0108 BFGS: 1862 17:02:21 -67.604353 0.0108 BFGS: 1863 17:02:21 -67.629138 0.0108 BFGS: 1864 17:02:21 -67.661405 0.0107 BFGS: 1865 17:02:21 -67.701860 0.0106 BFGS: 1866 17:02:21 -67.751653 0.0103 BFGS: 1867 17:02:21 -67.800551 0.0101 BFGS: 1868 17:02:21 -67.843640 0.0098 BFGS: 1869 17:02:21 -67.882802 0.0097 BFGS: 1870 17:02:21 -67.921148 0.0097 BFGS: 1871 17:02:21 -67.891759 0.0098 BFGS: 1872 17:02:21 -67.895770 0.0099 BFGS: 1873 17:02:21 -67.907134 0.0100 BFGS: 1874 17:02:21 -67.924328 0.0102 BFGS: 1875 17:02:21 -67.951040 0.0103 BFGS: 1876 17:02:21 -67.929618 0.0102 BFGS: 1877 17:02:21 -67.932778 0.0101 BFGS: 1878 17:02:21 -67.958680 0.0101 BFGS: 1879 17:02:21 -67.995991 0.0100 BFGS: 1880 17:02:21 -67.963460 0.0101 BFGS: 1881 17:02:21 -67.967410 0.0101 BFGS: 1882 17:02:22 -68.001784 0.0102 BFGS: 1883 17:02:22 -68.038849 0.0102 BFGS: 1884 17:02:22 -68.079521 0.0103 BFGS: 1885 17:02:22 -68.088242 0.0103 BFGS: 1886 17:02:22 -68.090292 0.0103 BFGS: 1887 17:02:22 -68.090960 0.0103 BFGS: 1888 17:02:22 -68.087860 0.0102 BFGS: 1889 17:02:22 -68.088143 0.0102 BFGS: 1890 17:02:22 -68.084292 0.0103 BFGS: 1891 17:02:22 -68.084748 0.0103 BFGS: 1892 17:02:22 -68.084749 0.0103 BFGS: 1893 17:02:22 -68.084751 0.0102 BFGS: 1894 17:02:22 -68.086709 0.0102 BFGS: 1895 17:02:22 -68.079474 0.0294 BFGS: 1896 17:02:22 -68.086665 0.0103 BFGS: 1897 17:02:22 -68.084702 0.0101 BFGS: 1898 17:02:22 -68.084694 0.0100 BFGS: 1899 17:02:22 -68.084649 0.0097 BFGS: 1900 17:02:23 -68.086514 0.0094 BFGS: 1901 17:02:23 -68.083858 0.0120 BFGS: 1902 17:02:23 -68.084044 0.0108 BFGS: 1903 17:02:23 -68.084043 0.0094 BFGS: 1904 17:02:23 -68.083464 0.0110 BFGS: 1905 17:02:23 -68.080998 0.0144 BFGS: 1906 17:02:23 -68.073474 0.0203 BFGS: 1907 17:02:23 -68.054908 0.0283 BFGS: 1908 17:02:23 -68.034232 0.0332 BFGS: 1909 17:02:23 -68.006847 0.0372 BFGS: 1910 17:02:23 -67.976343 0.0374 BFGS: 1911 17:02:23 -67.951656 0.0359 BFGS: 1912 17:02:23 -67.923883 0.0355 BFGS: 1913 17:02:23 -67.897722 0.0333 BFGS: 1914 17:02:23 -67.870984 0.0297 BFGS: 1915 17:02:23 -67.852584 0.0223 BFGS: 1916 17:02:23 -67.832315 0.0145 BFGS: 1917 17:02:23 -67.807925 0.0083 BFGS: 1918 17:02:24 -67.781961 0.0083 BFGS: 1919 17:02:24 -67.771257 0.0084 BFGS: 1920 17:02:24 -67.765140 0.0085 BFGS: 1921 17:02:24 -67.763121 0.0085 BFGS: 1922 17:02:24 -67.763589 0.0085 BFGS: 1923 17:02:24 -67.764552 0.0085 BFGS: 1924 17:02:24 -67.765387 0.0085 BFGS: 1925 17:02:24 -67.766420 0.0085 BFGS: 1926 17:02:24 -67.766793 0.0085 BFGS: 1927 17:02:24 -67.767223 0.0085 BFGS: 1928 17:02:24 -67.767280 0.0085 BFGS: 1929 17:02:24 -67.767404 0.0085 BFGS: 1930 17:02:24 -67.767562 0.0085 BFGS: 1931 17:02:24 -67.768001 0.0085 BFGS: 1932 17:02:24 -67.768942 0.0085 BFGS: 1933 17:02:24 -67.773596 0.0041 BFGS: 1934 17:02:24 -67.768257 0.0085 BFGS: 1935 17:02:24 -67.770801 0.0040 BFGS: 1936 17:02:24 -67.767647 0.0041 BFGS: 1937 17:02:25 -67.761894 0.0084 BFGS: 1938 17:02:25 -67.761905 0.0084 BFGS: 1939 17:02:25 -67.762524 0.0083 BFGS: 1940 17:02:25 -67.766611 0.0039 BFGS: 1941 17:02:25 -67.766479 0.0039 BFGS: 1942 17:02:25 -67.764135 0.0082 BFGS: 1943 17:02:25 -67.765964 0.0085 BFGS: 1944 17:02:25 -67.764709 0.0082 BFGS: 1945 17:02:25 -67.764944 0.0082 BFGS: 1946 17:02:25 -67.800734 0.0040 BFGS: 1947 17:02:25 -67.797312 0.0040 BFGS: 1948 17:02:25 -67.793587 0.0080 BFGS: 1949 17:02:25 -67.801769 0.0084 BFGS: 1950 17:02:25 -67.799491 0.0079 BFGS: 1951 17:02:25 -67.803376 0.0079 BFGS: 1952 17:02:25 -67.839857 0.0076 BFGS: 1953 17:02:25 -67.873268 0.0074 BFGS: 1954 17:02:26 -67.906882 0.0044 BFGS: 1955 17:02:26 -67.898650 0.0071 BFGS: 1956 17:02:26 -67.907908 0.0069 BFGS: 1957 17:02:26 -67.913804 0.0069 BFGS: 1958 17:02:26 -67.952438 0.0066 BFGS: 1959 17:02:26 -67.985456 0.0063 BFGS: 1960 17:02:26 -68.016516 0.0061 BFGS: 1961 17:02:26 -68.046607 0.0058 BFGS: 1962 17:02:26 -68.076129 0.0055 BFGS: 1963 17:02:26 -68.107681 0.0060 BFGS: 1964 17:02:26 -68.094504 0.0053 BFGS: 1965 17:02:26 -68.099810 0.0053 BFGS: 1966 17:02:26 -68.120395 0.0050 BFGS: 1967 17:02:26 -68.147014 0.0061 BFGS: 1968 17:02:26 -68.132811 0.0049 BFGS: 1969 17:02:26 -68.138405 0.0049 BFGS: 1970 17:02:26 -68.173996 0.0046 BFGS: 1971 17:02:26 -68.206633 0.0043 BFGS: 1972 17:02:26 -68.237788 0.0040 BFGS: 1973 17:02:26 -68.268072 0.0038 BFGS: 1974 17:02:27 -68.300177 0.0081 BFGS: 1975 17:02:27 -68.279279 0.0036 BFGS: 1976 17:02:27 -68.284876 0.0036 BFGS: 1977 17:02:27 -68.308992 0.0033 BFGS: 1978 17:02:27 -68.337007 0.0078 BFGS: 1979 17:02:27 -68.317317 0.0032 BFGS: 1980 17:02:27 -68.322697 0.0032 BFGS: 1981 17:02:27 -68.353763 0.0082 BFGS: 1982 17:02:27 -68.331819 0.0031 BFGS: 1983 17:02:27 -68.337846 0.0030 BFGS: 1984 17:02:27 -68.367968 0.0027 BFGS: 1985 17:02:27 -68.397946 0.0025 BFGS: 1986 17:02:27 -68.430222 0.0092 BFGS: 1987 17:02:27 -68.404630 0.0024 BFGS: 1988 17:02:27 -68.409668 0.0024 BFGS: 1989 17:02:27 -68.441839 0.0093 BFGS: 1990 17:02:27 -68.415882 0.0023 BFGS: 1991 17:02:27 -68.420656 0.0023 BFGS: 1992 17:02:28 -68.450340 0.0020 BFGS: 1993 17:02:28 -68.482429 0.0098 BFGS: 1994 17:02:28 -68.455014 0.0019 BFGS: 1995 17:02:28 -68.458832 0.0019 BFGS: 1996 17:02:28 -68.490894 0.0099 BFGS: 1997 17:02:28 -68.463185 0.0019 BFGS: 1998 17:02:28 -68.466784 0.0018 BFGS: 1999 17:02:28 -68.496465 0.0015 BFGS: 2000 17:02:28 -68.526174 0.0015 BFGS: 2001 17:02:28 -68.555952 0.0017 BFGS: 2002 17:02:28 -68.576982 0.0018 BFGS: 2003 17:02:28 -68.579355 0.0110 BFGS: 2004 17:02:28 -68.577371 0.0040 BFGS: 2005 17:02:28 -68.576999 0.0018 BFGS: 2006 17:02:28 -68.576993 0.0018 BFGS: 2007 17:02:28 -68.576713 0.0018 BFGS: 2008 17:02:28 -68.576218 0.0018 BFGS: 2009 17:02:28 -68.574690 0.0019 BFGS: 2010 17:02:28 -68.572043 0.0027 BFGS: 2011 17:02:29 -68.569330 0.0030 BFGS: 2012 17:02:29 -68.566867 0.0029 BFGS: 2013 17:02:29 -68.564575 0.0025 BFGS: 2014 17:02:29 -68.562407 0.0020 BFGS: 2015 17:02:29 -68.560339 0.0013 BFGS: 2016 17:02:29 -68.558367 0.0007 BFGS: 2017 17:02:29 -68.560651 0.0112 BFGS: 2018 17:02:29 -68.557855 0.0021 BFGS: 2019 17:02:29 -68.557744 0.0009 BFGS: 2020 17:02:29 -68.557743 0.0008 BFGS: 2021 17:02:29 -68.557756 0.0008 BFGS: 2022 17:02:29 -68.557763 0.0008 BFGS: 2023 17:02:29 -68.557769 0.0008 BFGS: 2024 17:02:29 -68.557770 0.0008 BFGS: 2025 17:02:29 -68.557855 0.0008 BFGS: 2026 17:02:29 -68.557945 0.0008 BFGS: 2027 17:02:29 -68.558153 0.0008 BFGS: 2028 17:02:29 -68.558305 0.0008 BFGS: 2029 17:02:29 -68.560848 0.0112 BFGS: 2030 17:02:30 -68.560700 0.0112 BFGS: 2031 17:02:30 -68.557826 0.0008 BFGS: 2032 17:02:30 -68.557836 0.0008 BFGS: 2033 17:02:30 -68.557825 0.0008 BFGS: 2034 17:02:30 -68.560320 0.0112 BFGS: 2035 17:02:30 -68.557800 0.0008 BFGS: 2036 17:02:30 -68.557799 0.0008 BFGS: 2037 17:02:30 -68.560302 0.0112 BFGS: 2038 17:02:30 -68.560298 0.0112 BFGS: 2039 17:02:30 -68.556672 0.0010 BFGS: 2040 17:02:30 -68.556912 0.0008 BFGS: 2041 17:02:30 -68.557086 0.0008 BFGS: 2042 17:02:30 -68.559564 0.0112 BFGS: 2043 17:02:30 -68.557024 0.0008 BFGS: 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17:02:32 -68.530916 0.0006 BFGS: 2071 17:02:32 -68.530518 0.0007 BFGS: 2072 17:02:32 -68.529696 0.0008 BFGS: 2073 17:02:32 -68.529038 0.0005 BFGS: 2074 17:02:32 -68.531371 0.0109 BFGS: 2075 17:02:32 -68.526678 0.0057 BFGS: 2076 17:02:32 -68.528726 0.0005 BFGS: 2077 17:02:32 -68.528851 0.0005 BFGS: 2078 17:02:32 -68.528854 0.0005 BFGS: 2079 17:02:32 -68.531372 0.0109 BFGS: 2080 17:02:32 -68.528782 0.0006 BFGS: 2081 17:02:32 -68.528858 0.0005 BFGS: 2082 17:02:32 -68.528873 0.0005 BFGS: 2083 17:02:32 -68.528875 0.0005 BFGS: 2084 17:02:33 -68.528874 0.0005 BFGS: 2085 17:02:33 -68.528868 0.0005 BFGS: 2086 17:02:33 -68.528860 0.0005 BFGS: 2087 17:02:33 -68.528843 0.0005 BFGS: 2088 17:02:33 -68.528831 0.0005 BFGS: 2089 17:02:33 -68.528827 0.0005 BFGS: 2090 17:02:33 -68.528828 0.0005 BFGS: 2091 17:02:33 -68.528829 0.0005 BFGS: 2092 17:02:33 -68.528829 0.0005 BFGS: 2093 17:02:33 -68.531335 0.0109 BFGS: 2094 17:02:33 -68.528646 0.0005 BFGS: 2095 17:02:33 -68.528816 0.0005 BFGS: 2096 17:02:33 -68.531323 0.0109 BFGS: 2097 17:02:33 -68.528603 0.0040 BFGS: 2098 17:02:33 -68.531313 0.0109 BFGS: 2099 17:02:33 -68.528799 0.0005 BFGS: 2100 17:02:33 -68.528775 0.0005 BFGS: 2101 17:02:33 -68.531290 0.0109 BFGS: 2102 17:02:33 -68.528787 0.0005 BFGS: 2103 17:02:34 -68.531290 0.0109 BFGS: 2104 17:02:34 -68.528783 0.0005 BFGS: 2105 17:02:34 -68.528782 0.0005 BFGS: 2106 17:02:34 -68.528782 0.0005 BFGS: 2107 17:02:34 -68.528782 0.0005 BFGS: 2108 17:02:34 -68.531289 0.0109 BFGS: 2109 17:02:34 -68.528782 0.0005 BFGS: 2110 17:02:34 -68.528782 0.0005 BFGS: 2111 17:02:34 -68.528783 0.0005 BFGS: 2112 17:02:34 -68.528783 0.0005 BFGS: 2113 17:02:34 -68.531289 0.0109 BFGS: 2114 17:02:34 -68.528782 0.0005 BFGS: 2115 17:02:34 -68.528782 0.0005 BFGS: 2116 17:02:34 -68.528781 0.0005 BFGS: 2117 17:02:34 -68.531287 0.0109 BFGS: 2118 17:02:34 -68.528782 0.0005 BFGS: 2119 17:02:34 -68.528782 0.0005 BFGS: 2120 17:02:34 -68.531288 0.0109 BFGS: 2121 17:02:34 -68.528782 0.0005 BFGS: 2122 17:02:34 -68.528782 0.0005 BFGS: 2123 17:02:35 -68.528782 0.0005 BFGS: 2124 17:02:35 -68.528782 0.0005 BFGS: 2125 17:02:35 -68.528782 0.0005 BFGS: 2126 17:02:35 -68.528782 0.0005 BFGS: 2127 17:02:35 -68.528781 0.0005 BFGS: 2128 17:02:35 -68.528780 0.0005 BFGS: 2129 17:02:35 -68.528780 0.0005 BFGS: 2130 17:02:35 -68.528779 0.0005 BFGS: 2131 17:02:35 -68.528777 0.0005 BFGS: 2132 17:02:35 -68.528773 0.0005 BFGS: 2133 17:02:35 -68.528765 0.0005 BFGS: 2134 17:02:35 -68.528749 0.0005 BFGS: 2135 17:02:35 -68.528712 0.0005 BFGS: 2136 17:02:35 -68.528627 0.0005 BFGS: 2137 17:02:35 -68.528422 0.0005 BFGS: 2138 17:02:35 -68.527916 0.0004 BFGS: 2139 17:02:36 -68.526663 0.0004 BFGS: 2140 17:02:36 -68.523630 0.0003 BFGS: 2141 17:02:36 -68.516883 0.0003 BFGS: 2142 17:02:36 -68.504671 0.0003 BFGS: 2143 17:02:36 -68.490650 0.0002 BFGS: 2144 17:02:36 -68.484154 0.0001 BFGS: 2145 17:02:36 -68.484522 0.0000 BFGS: 2146 17:02:36 -68.485178 0.0000 BFGS: 2147 17:02:36 -68.485269 0.0000 BFGS: 2148 17:02:36 -68.485273 0.0000 BFGS: 2149 17:02:36 -68.485273 0.0000 BFGS: 2150 17:02:36 -68.485273 0.0000 Minimization converged after 2150 steps. Maximum force component: 2.8763460469188634e-09 eV/Angstrom Maximum stress component: 5.2593294414452944e-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'] basis = [[8.33490955e-02 7.50000015e-01 8.75000000e-01] [4.16650905e-01 2.49999985e-01 3.75000000e-01] [9.16650905e-01 2.50000015e-01 6.25000000e-01] [5.83349095e-01 7.49999985e-01 1.25000000e-01] [9.16650905e-01 2.49999985e-01 1.25000000e-01] [5.83349095e-01 7.50000015e-01 6.25000000e-01] [8.33490955e-02 7.49999985e-01 3.75000000e-01] [4.16650905e-01 2.50000015e-01 8.75000000e-01] [9.16650904e-01 7.49999985e-01 1.25000000e-01] [5.83349096e-01 2.50000015e-01 6.25000000e-01] [8.33490964e-02 2.49999985e-01 3.75000000e-01] [4.16650904e-01 7.50000015e-01 8.75000000e-01] [8.33490964e-02 2.50000015e-01 8.75000000e-01] [4.16650904e-01 7.49999985e-01 3.75000000e-01] [9.16650904e-01 7.50000015e-01 6.25000000e-01] [5.83349096e-01 2.49999985e-01 1.25000000e-01] [7.50000000e-01 5.00000005e-01 8.75000001e-01] [7.50000000e-01 4.99999995e-01 3.75000001e-01] [2.50000000e-01 4.92272794e-09 6.24999999e-01] [2.50000000e-01 9.99999995e-01 1.24999999e-01] [2.50000000e-01 4.99999995e-01 1.24999999e-01] [2.50000000e-01 5.00000005e-01 6.24999999e-01] [7.50000000e-01 9.99999995e-01 3.75000001e-01] [7.50000000e-01 4.92272804e-09 8.75000001e-01]] cellpar = Cell([[20.705583711214175, 7.059365072966909e-36, 0.0], [-2.5354125767481693e-36, 14.196617680377623, 0.0], [0.0, 0.0, 23.883628956081512]]) forces = [[-2.47784828e-09 1.28356382e-10 1.29537003e-09] [ 2.47784828e-09 -1.28356382e-10 1.29537003e-09] [ 2.47784828e-09 1.28356382e-10 -1.29537003e-09] [-2.47784828e-09 -1.28356382e-10 -1.29537003e-09] [ 2.47784828e-09 -1.28356382e-10 -1.29537003e-09] [-2.47784828e-09 1.28356382e-10 -1.29537003e-09] [-2.47784828e-09 -1.28356382e-10 1.29537003e-09] [ 2.47784828e-09 1.28356382e-10 1.29537003e-09] [ 2.87634605e-09 -1.91777064e-10 -1.36009071e-09] [-2.87634605e-09 1.91777064e-10 -1.36009071e-09] [-2.87634605e-09 -1.91777064e-10 1.36009071e-09] [ 2.87634605e-09 1.91777064e-10 1.36009071e-09] [-2.87634605e-09 1.91777064e-10 1.36009071e-09] [ 2.87634605e-09 -1.91777064e-10 1.36009071e-09] [ 2.87634605e-09 1.91777064e-10 -1.36009071e-09] [-2.87634605e-09 -1.91777064e-10 -1.36009071e-09] [-3.07539394e-10 -1.71183143e-09 2.27621053e-09] [ 3.07539394e-10 1.71183143e-09 2.27621053e-09] [ 3.07539394e-10 -1.71183143e-09 -2.27621053e-09] [-3.07539394e-10 1.71183143e-09 -2.27621053e-09] [ 3.07539394e-10 1.71183143e-09 -2.27621053e-09] [-3.07539394e-10 -1.71183143e-09 -2.27621053e-09] [-3.07539394e-10 1.71183143e-09 2.27621053e-09] [ 3.07539394e-10 -1.71183143e-09 2.27621053e-09]] stress = [4.93704838e-12 5.25932944e-11 3.89927602e-11 0.00000000e+00 0.00000000e+00 6.55191298e-37] energy per atom = -2.8535530574673995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.