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 09:46:01 192.087622 45.019418 BFGS: 1 09:46:01 141.823595 41.105949 BFGS: 2 09:46:01 105.910728 39.226272 BFGS: 3 09:46:01 78.931932 37.885043 BFGS: 4 09:46:02 56.715895 36.432742 BFGS: 5 09:46:02 38.110346 34.857889 BFGS: 6 09:46:02 23.798443 33.374085 BFGS: 7 09:46:02 12.097715 31.964138 BFGS: 8 09:46:02 2.198451 30.623021 BFGS: 9 09:46:03 -6.472810 29.331366 BFGS: 10 09:46:03 -14.513189 28.030852 BFGS: 11 09:46:03 -21.775509 26.770939 BFGS: 12 09:46:03 -28.455357 25.538768 BFGS: 13 09:46:03 -34.408582 24.382381 BFGS: 14 09:46:03 -40.288282 23.177330 BFGS: 15 09:46:03 -45.730236 22.008048 BFGS: 16 09:46:03 -50.732788 20.997011 BFGS: 17 09:46:03 -55.300586 20.663770 BFGS: 18 09:46:03 -59.447801 20.326223 BFGS: 19 09:46:03 -63.199465 20.176171 BFGS: 20 09:46:03 -66.465384 19.664277 BFGS: 21 09:46:03 -69.567213 19.336986 BFGS: 22 09:46:03 -72.374232 19.018242 BFGS: 23 09:46:03 -74.919260 18.709064 BFGS: 24 09:46:03 -77.234183 18.595833 BFGS: 25 09:46:03 -79.278840 18.311592 BFGS: 26 09:46:03 -81.167960 17.850440 BFGS: 27 09:46:04 -82.987336 17.577696 BFGS: 28 09:46:04 -84.669859 17.313863 BFGS: 29 09:46:04 -86.231756 17.058500 BFGS: 30 09:46:04 -87.682860 16.811891 BFGS: 31 09:46:05 -89.027465 16.575051 BFGS: 32 09:46:05 -90.278943 16.242979 BFGS: 33 09:46:05 -91.475733 16.020918 BFGS: 34 09:46:05 -92.597166 15.910345 BFGS: 35 09:46:06 -93.633134 15.834380 BFGS: 36 09:46:06 -94.593248 15.403066 BFGS: 37 09:46:06 -95.553531 15.206501 BFGS: 38 09:46:06 -96.469367 15.015071 BFGS: 39 09:46:06 -97.344805 14.828403 BFGS: 40 09:46:07 -98.184617 14.749111 BFGS: 41 09:46:07 -98.977003 14.572082 BFGS: 42 09:46:07 -99.741107 14.296072 BFGS: 43 09:46:08 -100.493390 14.125048 BFGS: 44 09:46:08 -101.220185 13.957400 BFGS: 45 09:46:08 -101.923088 13.792939 BFGS: 46 09:46:08 -102.603629 13.631486 BFGS: 47 09:46:09 -103.263309 13.574787 BFGS: 48 09:46:09 -103.891681 13.317900 BFGS: 49 09:46:09 -104.514847 13.164395 BFGS: 50 09:46:09 -105.120712 13.114736 BFGS: 51 09:46:09 -105.699822 12.865337 BFGS: 52 09:46:09 -106.275179 12.819744 BFGS: 53 09:46:09 -106.826797 12.786739 BFGS: 54 09:46:09 -107.355984 12.433548 BFGS: 55 09:46:09 -107.891234 12.292662 BFGS: 56 09:46:10 -108.414057 12.153604 BFGS: 57 09:46:10 -108.924695 12.116560 BFGS: 58 09:46:10 -109.416825 12.227830 BFGS: 59 09:46:10 -109.883471 11.748677 BFGS: 60 09:46:10 -110.365396 11.615525 BFGS: 61 09:46:10 -110.835602 11.583560 BFGS: 62 09:46:10 -111.287279 11.354786 BFGS: 63 09:46:11 -111.734918 11.325641 BFGS: 64 09:46:11 -112.165522 11.199265 BFGS: 65 09:46:11 -112.586023 11.187509 BFGS: 66 09:46:11 -112.973674 10.952668 BFGS: 67 09:46:11 -113.362480 10.733285 BFGS: 68 09:46:11 -113.749605 10.711280 BFGS: 69 09:46:11 -114.113324 10.593470 BFGS: 70 09:46:11 -114.465449 10.477233 BFGS: 71 09:46:11 -114.806289 10.362524 BFGS: 72 09:46:12 -115.136701 10.359842 BFGS: 73 09:46:12 -115.445650 10.297484 BFGS: 74 09:46:12 -115.739324 9.932570 BFGS: 75 09:46:12 -116.051249 9.823019 BFGS: 76 09:46:12 -116.352438 9.811191 BFGS: 77 09:46:12 -116.606311 9.611399 BFGS: 78 09:46:13 -116.876187 9.507005 BFGS: 79 09:46:13 -117.127320 9.405424 BFGS: 80 09:46:13 -117.363099 9.306451 BFGS: 81 09:46:13 -117.586195 9.209765 BFGS: 82 09:46:13 -117.798421 9.115125 BFGS: 83 09:46:13 -118.001126 9.022379 BFGS: 84 09:46:13 -118.195809 8.931426 BFGS: 85 09:46:13 -118.382786 8.842144 BFGS: 86 09:46:14 -118.562605 8.754456 BFGS: 87 09:46:14 -118.736049 8.668301 BFGS: 88 09:46:14 -118.903364 8.583640 BFGS: 89 09:46:14 -119.064587 8.500408 BFGS: 90 09:46:14 -119.220310 8.418578 BFGS: 91 09:46:14 -119.370394 8.262677 BFGS: 92 09:46:14 -119.533361 8.181640 BFGS: 93 09:46:15 -119.686433 8.102389 BFGS: 94 09:46:15 -119.831061 8.024760 BFGS: 95 09:46:15 -119.968478 7.948629 BFGS: 96 09:46:15 -120.099312 7.873880 BFGS: 97 09:46:15 -120.224361 7.800485 BFGS: 98 09:46:15 -120.343777 7.728346 BFGS: 99 09:46:15 -120.457699 7.565850 BFGS: 100 09:46:15 -120.586433 7.494416 BFGS: 101 09:46:15 -120.705504 7.424631 BFGS: 102 09:46:15 -120.816338 7.356325 BFGS: 103 09:46:15 -120.919927 7.289375 BFGS: 104 09:46:15 -121.016958 7.223680 BFGS: 105 09:46:16 -121.108425 7.159183 BFGS: 106 09:46:16 -121.194235 7.095814 BFGS: 107 09:46:16 -121.275039 7.033525 BFGS: 108 09:46:16 -121.350986 6.972290 BFGS: 109 09:46:16 -121.422855 7.056778 BFGS: 110 09:46:16 -121.486459 6.852557 BFGS: 111 09:46:16 -121.572691 6.791443 BFGS: 112 09:46:16 -121.648663 6.731827 BFGS: 113 09:46:17 -121.715906 6.673532 BFGS: 114 09:46:17 -121.775731 6.616420 BFGS: 115 09:46:17 -121.829174 6.560422 BFGS: 116 09:46:17 -121.876767 6.505446 BFGS: 117 09:46:17 -121.918845 6.451424 BFGS: 118 09:46:17 -121.956021 6.398319 BFGS: 119 09:46:17 -121.988685 6.346090 BFGS: 120 09:46:17 -122.016821 6.294693 BFGS: 121 09:46:17 -122.040786 6.244105 BFGS: 122 09:46:17 -122.060481 6.194286 BFGS: 123 09:46:17 -122.076215 6.145226 BFGS: 124 09:46:18 -122.088265 6.096895 BFGS: 125 09:46:18 -122.096519 6.049267 BFGS: 126 09:46:18 -122.101350 6.002331 BFGS: 127 09:46:18 -122.102671 5.956063 BFGS: 128 09:46:18 -122.100267 5.910427 BFGS: 129 09:46:18 -122.094881 5.865439 BFGS: 130 09:46:18 -122.086234 5.821063 BFGS: 131 09:46:18 -122.074437 5.777285 BFGS: 132 09:46:18 -122.059590 5.734086 BFGS: 133 09:46:19 -122.041751 5.691452 BFGS: 134 09:46:19 -122.021005 5.649366 BFGS: 135 09:46:19 -121.997409 5.607810 BFGS: 136 09:46:19 -121.971082 5.566770 BFGS: 137 09:46:19 -121.942192 5.526244 BFGS: 138 09:46:19 -121.910500 5.486204 BFGS: 139 09:46:19 -121.876463 5.446651 BFGS: 140 09:46:19 -121.840097 5.407564 BFGS: 141 09:46:19 -121.801420 5.368930 BFGS: 142 09:46:19 -121.760883 5.464174 BFGS: 143 09:46:19 -121.719667 5.292243 BFGS: 144 09:46:20 -121.690453 5.253092 BFGS: 145 09:46:20 -121.655562 5.214598 BFGS: 146 09:46:20 -121.616560 5.176711 BFGS: 147 09:46:20 -121.573736 5.139378 BFGS: 148 09:46:20 -121.527461 5.102544 BFGS: 149 09:46:20 -121.478384 5.066194 BFGS: 150 09:46:20 -121.426599 5.030279 BFGS: 151 09:46:20 -121.373092 5.125103 BFGS: 152 09:46:20 -121.318121 4.959096 BFGS: 153 09:46:21 -121.272932 4.922934 BFGS: 154 09:46:21 -121.223212 4.887317 BFGS: 155 09:46:21 -121.169925 4.852219 BFGS: 156 09:46:21 -121.113521 4.817584 BFGS: 157 09:46:21 -121.054355 4.783397 BFGS: 158 09:46:21 -120.992872 4.749619 BFGS: 159 09:46:21 -120.929041 4.716211 BFGS: 160 09:46:21 -120.863460 4.683184 BFGS: 161 09:46:21 -120.796139 4.650507 BFGS: 162 09:46:21 -120.727280 4.618165 BFGS: 163 09:46:21 -120.656893 4.586138 BFGS: 164 09:46:22 -120.585292 4.554443 BFGS: 165 09:46:22 -120.512380 4.523050 BFGS: 166 09:46:22 -120.438223 4.491929 BFGS: 167 09:46:22 -120.363152 4.461127 BFGS: 168 09:46:22 -120.286896 4.430597 BFGS: 169 09:46:22 -120.209897 4.400353 BFGS: 170 09:46:22 -120.131862 4.370358 BFGS: 171 09:46:22 -120.053070 4.340648 BFGS: 172 09:46:22 -119.973404 4.311192 BFGS: 173 09:46:22 -119.892998 4.281982 BFGS: 174 09:46:23 -119.811936 4.253026 BFGS: 175 09:46:23 -119.730280 4.224330 BFGS: 176 09:46:23 -119.647909 4.195876 BFGS: 177 09:46:23 -119.564922 4.167646 BFGS: 178 09:46:23 -119.482115 4.260526 BFGS: 179 09:46:23 -119.398694 4.067297 BFGS: 180 09:46:23 -119.326167 4.038787 BFGS: 181 09:46:24 -119.251007 4.010595 BFGS: 182 09:46:24 -119.174010 3.982753 BFGS: 183 09:46:24 -119.095310 3.955211 BFGS: 184 09:46:24 -119.015048 3.927955 BFGS: 185 09:46:24 -118.933589 3.900973 BFGS: 186 09:46:25 -118.851020 3.874253 BFGS: 187 09:46:25 -118.767472 3.847785 BFGS: 188 09:46:25 -118.683063 3.821563 BFGS: 189 09:46:25 -118.597779 3.795569 BFGS: 190 09:46:25 -118.511881 3.769818 BFGS: 191 09:46:25 -118.425294 3.744280 BFGS: 192 09:46:25 -118.338217 3.718980 BFGS: 193 09:46:25 -118.250535 3.693898 BFGS: 194 09:46:25 -118.162433 3.669032 BFGS: 195 09:46:25 -118.073901 3.644376 BFGS: 196 09:46:26 -117.984955 3.619929 BFGS: 197 09:46:26 -117.895615 3.595688 BFGS: 198 09:46:26 -117.805918 3.571649 BFGS: 199 09:46:26 -117.715889 3.547810 BFGS: 200 09:46:26 -117.625549 3.524168 BFGS: 201 09:46:26 -117.534903 3.500722 BFGS: 202 09:46:26 -117.443981 3.477470 BFGS: 203 09:46:26 -117.352800 3.454408 BFGS: 204 09:46:26 -117.261335 3.431534 BFGS: 205 09:46:27 -117.169666 3.408849 BFGS: 206 09:46:27 -117.077712 3.386349 BFGS: 207 09:46:27 -116.985570 3.364033 BFGS: 208 09:46:27 -116.893200 3.341895 BFGS: 209 09:46:27 -116.800713 3.319942 BFGS: 210 09:46:28 -116.707815 3.298141 BFGS: 211 09:46:28 -116.615270 3.205649 BFGS: 212 09:46:28 -116.525407 3.184096 BFGS: 213 09:46:28 -116.435292 3.162734 BFGS: 214 09:46:28 -116.344688 3.141559 BFGS: 215 09:46:28 -116.253508 3.120564 BFGS: 216 09:46:28 -116.162031 3.099753 BFGS: 217 09:46:28 -116.070304 3.079122 BFGS: 218 09:46:28 -115.978221 3.058666 BFGS: 219 09:46:29 -115.885926 3.038385 BFGS: 220 09:46:29 -115.793401 3.018275 BFGS: 221 09:46:29 -115.700588 2.998327 BFGS: 222 09:46:29 -115.607646 2.978556 BFGS: 223 09:46:29 -115.514512 2.958952 BFGS: 224 09:46:29 -115.421234 2.939512 BFGS: 225 09:46:29 -115.327790 2.920236 BFGS: 226 09:46:29 -115.234209 2.901122 BFGS: 227 09:46:29 -115.140503 2.882168 BFGS: 228 09:46:30 -115.046614 2.863373 BFGS: 229 09:46:30 -114.952664 2.844737 BFGS: 230 09:46:30 -114.858623 2.826256 BFGS: 231 09:46:30 -114.764477 2.807931 BFGS: 232 09:46:30 -114.670220 2.789758 BFGS: 233 09:46:30 -114.575908 2.771739 BFGS: 234 09:46:30 -114.481514 2.753871 BFGS: 235 09:46:30 -114.386872 2.736138 BFGS: 236 09:46:30 -114.292269 2.718558 BFGS: 237 09:46:30 -114.197606 2.701137 BFGS: 238 09:46:31 -114.102953 2.683865 BFGS: 239 09:46:31 -114.008241 2.666737 BFGS: 240 09:46:31 -113.913484 2.649754 BFGS: 241 09:46:31 -113.818674 2.632914 BFGS: 242 09:46:31 -113.723709 2.616202 BFGS: 243 09:46:31 -113.628818 2.599644 BFGS: 244 09:46:31 -113.533832 2.583213 BFGS: 245 09:46:31 -113.438871 2.566934 BFGS: 246 09:46:31 -113.343878 2.550793 BFGS: 247 09:46:31 -113.248861 2.534788 BFGS: 248 09:46:31 -113.153761 2.518906 BFGS: 249 09:46:31 -113.058701 2.503170 BFGS: 250 09:46:31 -112.963607 2.487568 BFGS: 251 09:46:32 -112.868510 2.472097 BFGS: 252 09:46:32 -112.773295 2.456746 BFGS: 253 09:46:32 -112.678112 2.441534 BFGS: 254 09:46:32 -112.582985 2.426451 BFGS: 255 09:46:32 -112.487849 2.411496 BFGS: 256 09:46:32 -112.392697 2.396667 BFGS: 257 09:46:32 -112.297555 2.381963 BFGS: 258 09:46:32 -112.202420 2.367383 BFGS: 259 09:46:32 -112.107280 2.352926 BFGS: 260 09:46:33 -112.012090 2.338583 BFGS: 261 09:46:33 -111.916912 2.324356 BFGS: 262 09:46:33 -111.821803 2.310262 BFGS: 263 09:46:33 -111.726587 2.296273 BFGS: 264 09:46:33 -111.631449 2.282415 BFGS: 265 09:46:33 -111.536220 2.268607 BFGS: 266 09:46:33 -111.441161 2.254983 BFGS: 267 09:46:33 -111.346135 2.241473 BFGS: 268 09:46:33 -111.251118 2.228077 BFGS: 269 09:46:33 -111.156081 2.214792 BFGS: 270 09:46:33 -111.061081 2.201618 BFGS: 271 09:46:34 -110.966150 2.188554 BFGS: 272 09:46:34 -110.871064 2.116784 BFGS: 273 09:46:34 -110.778029 2.104081 BFGS: 274 09:46:34 -110.684931 2.091491 BFGS: 275 09:46:34 -110.591769 2.079007 BFGS: 276 09:46:34 -110.498460 2.066618 BFGS: 277 09:46:34 -110.405047 2.054333 BFGS: 278 09:46:34 -110.311666 2.042156 BFGS: 279 09:46:34 -110.218177 2.030066 BFGS: 280 09:46:34 -110.124719 2.018090 BFGS: 281 09:46:34 -110.031235 2.006212 BFGS: 282 09:46:35 -109.937736 1.994433 BFGS: 283 09:46:35 -109.844233 1.982750 BFGS: 284 09:46:35 -109.750682 1.971154 BFGS: 285 09:46:35 -109.657139 1.959647 BFGS: 286 09:46:35 -109.563673 1.948249 BFGS: 287 09:46:35 -109.470171 1.936941 BFGS: 288 09:46:35 -109.376709 1.925721 BFGS: 289 09:46:35 -109.283211 1.914588 BFGS: 290 09:46:35 -109.189875 1.903555 BFGS: 291 09:46:35 -109.096595 1.892610 BFGS: 292 09:46:36 -109.003314 1.881740 BFGS: 293 09:46:36 -108.910140 1.870969 BFGS: 294 09:46:36 -108.817022 1.860283 BFGS: 295 09:46:36 -108.723919 1.849678 BFGS: 296 09:46:36 -108.630938 1.839160 BFGS: 297 09:46:37 -108.537992 1.828712 BFGS: 298 09:46:37 -108.445102 1.818344 BFGS: 299 09:46:37 -108.352289 1.808062 BFGS: 300 09:46:37 -108.259629 1.797866 BFGS: 301 09:46:37 -108.167063 1.787747 BFGS: 302 09:46:37 -108.074533 1.777695 BFGS: 303 09:46:37 -107.982156 1.767729 BFGS: 304 09:46:37 -107.889872 1.757839 BFGS: 305 09:46:37 -107.797686 1.748022 BFGS: 306 09:46:37 -107.705506 1.738256 BFGS: 307 09:46:37 -107.613545 1.728585 BFGS: 308 09:46:38 -107.521650 1.718981 BFGS: 309 09:46:38 -107.429877 1.709443 BFGS: 310 09:46:38 -107.338273 1.699980 BFGS: 311 09:46:38 -107.246788 1.690584 BFGS: 312 09:46:38 -107.155439 1.681255 BFGS: 313 09:46:38 -107.064178 1.671988 BFGS: 314 09:46:38 -106.973088 1.662789 BFGS: 315 09:46:38 -106.882158 1.653653 BFGS: 316 09:46:38 -106.791314 1.644572 BFGS: 317 09:46:38 -106.700609 1.635542 BFGS: 318 09:46:39 -106.610121 1.626592 BFGS: 319 09:46:39 -106.519715 1.617703 BFGS: 320 09:46:39 -106.429512 1.608870 BFGS: 321 09:46:39 -106.339482 1.600097 BFGS: 322 09:46:39 -106.249613 1.591381 BFGS: 323 09:46:39 -106.159868 1.582705 BFGS: 324 09:46:39 -106.070289 1.574092 BFGS: 325 09:46:39 -105.980941 1.565542 BFGS: 326 09:46:40 -105.891712 1.557047 BFGS: 327 09:46:40 -105.802711 1.548604 BFGS: 328 09:46:40 -105.713885 1.540214 BFGS: 329 09:46:40 -105.625197 1.531853 BFGS: 330 09:46:40 -105.536757 1.523564 BFGS: 331 09:46:40 -105.448451 1.515323 BFGS: 332 09:46:40 -105.360380 1.507132 BFGS: 333 09:46:40 -105.272509 1.498988 BFGS: 334 09:46:41 -105.184789 1.490878 BFGS: 335 09:46:41 -105.097274 1.482824 BFGS: 336 09:46:41 -105.009992 1.474820 BFGS: 337 09:46:41 -104.922934 1.466860 BFGS: 338 09:46:41 -104.836025 1.458944 BFGS: 339 09:46:41 -104.749381 1.451072 BFGS: 340 09:46:41 -104.662813 1.443242 BFGS: 341 09:46:41 -104.576540 1.435434 BFGS: 342 09:46:41 -104.490536 1.427688 BFGS: 343 09:46:41 -104.404741 1.419982 BFGS: 344 09:46:41 -104.319122 1.412299 BFGS: 345 09:46:41 -104.233759 1.404673 BFGS: 346 09:46:42 -104.148583 1.397084 BFGS: 347 09:46:42 -104.063669 1.389534 BFGS: 348 09:46:42 -103.978961 1.382021 BFGS: 349 09:46:42 -103.894504 1.374545 BFGS: 350 09:46:42 -103.810245 1.367105 BFGS: 351 09:46:42 -103.726230 1.359699 BFGS: 352 09:46:42 -103.642432 1.352329 BFGS: 353 09:46:42 -103.558861 1.344993 BFGS: 354 09:46:42 -103.475511 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-68.120395 0.004992 BFGS: 1967 09:48:09 -68.147014 0.006086 BFGS: 1968 09:48:09 -68.132811 0.004887 BFGS: 1969 09:48:09 -68.138405 0.004851 BFGS: 1970 09:48:09 -68.173996 0.004578 BFGS: 1971 09:48:09 -68.206633 0.004306 BFGS: 1972 09:48:09 -68.237788 0.004034 BFGS: 1973 09:48:09 -68.268072 0.003762 BFGS: 1974 09:48:09 -68.300177 0.008143 BFGS: 1975 09:48:09 -68.279279 0.003631 BFGS: 1976 09:48:09 -68.284876 0.003563 BFGS: 1977 09:48:09 -68.308992 0.003294 BFGS: 1978 09:48:09 -68.337007 0.007844 BFGS: 1979 09:48:09 -68.317317 0.003211 BFGS: 1980 09:48:09 -68.322697 0.003159 BFGS: 1981 09:48:09 -68.353763 0.008155 BFGS: 1982 09:48:09 -68.331819 0.003076 BFGS: 1983 09:48:10 -68.337846 0.003021 BFGS: 1984 09:48:10 -68.367968 0.002744 BFGS: 1985 09:48:10 -68.397946 0.002467 BFGS: 1986 09:48:10 -68.430222 0.009198 BFGS: 1987 09:48:10 -68.404630 0.002404 BFGS: 1988 09:48:10 -68.409668 0.002357 BFGS: 1989 09:48:10 -68.441839 0.009335 BFGS: 1990 09:48:10 -68.415882 0.002299 BFGS: 1991 09:48:10 -68.420656 0.002254 BFGS: 1992 09:48:10 -68.450340 0.001974 BFGS: 1993 09:48:10 -68.482429 0.009819 BFGS: 1994 09:48:10 -68.455014 0.001929 BFGS: 1995 09:48:10 -68.458832 0.001893 BFGS: 1996 09:48:10 -68.490894 0.009917 BFGS: 1997 09:48:10 -68.463185 0.001852 BFGS: 1998 09:48:10 -68.466784 0.001818 BFGS: 1999 09:48:10 -68.496465 0.001536 BFGS: 2000 09:48:10 -68.526174 0.001536 BFGS: 2001 09:48:10 -68.555952 0.001683 BFGS: 2002 09:48:10 -68.576982 0.001787 BFGS: 2003 09:48:10 -68.579355 0.010988 BFGS: 2004 09:48:10 -68.577371 0.004042 BFGS: 2005 09:48:10 -68.576999 0.001775 BFGS: 2006 09:48:11 -68.576993 0.001775 BFGS: 2007 09:48:11 -68.576713 0.001789 BFGS: 2008 09:48:11 -68.576218 0.001787 BFGS: 2009 09:48:11 -68.574690 0.001881 BFGS: 2010 09:48:11 -68.572043 0.002679 BFGS: 2011 09:48:11 -68.569330 0.002972 BFGS: 2012 09:48:11 -68.566867 0.002886 BFGS: 2013 09:48:11 -68.564575 0.002536 BFGS: 2014 09:48:11 -68.562407 0.001982 BFGS: 2015 09:48:11 -68.560339 0.001251 BFGS: 2016 09:48:11 -68.558367 0.000750 BFGS: 2017 09:48:11 -68.560651 0.011204 BFGS: 2018 09:48:11 -68.557855 0.002100 BFGS: 2019 09:48:11 -68.557744 0.000862 BFGS: 2020 09:48:11 -68.557743 0.000810 BFGS: 2021 09:48:11 -68.557756 0.000812 BFGS: 2022 09:48:11 -68.557763 0.000811 BFGS: 2023 09:48:11 -68.557769 0.000810 BFGS: 2024 09:48:11 -68.557770 0.000810 BFGS: 2025 09:48:11 -68.557855 0.000808 BFGS: 2026 09:48:11 -68.557945 0.000807 BFGS: 2027 09:48:11 -68.558153 0.000809 BFGS: 2028 09:48:11 -68.558305 0.000812 BFGS: 2029 09:48:11 -68.560848 0.011210 BFGS: 2030 09:48:12 -68.560700 0.011228 BFGS: 2031 09:48:12 -68.557826 0.000817 BFGS: 2032 09:48:12 -68.557836 0.000808 BFGS: 2033 09:48:12 -68.557825 0.000810 BFGS: 2034 09:48:12 -68.560320 0.011213 BFGS: 2035 09:48:12 -68.557800 0.000810 BFGS: 2036 09:48:12 -68.557799 0.000810 BFGS: 2037 09:48:12 -68.560302 0.011213 BFGS: 2038 09:48:12 -68.560298 0.011214 BFGS: 2039 09:48:12 -68.556672 0.001018 BFGS: 2040 09:48:12 -68.556912 0.000817 BFGS: 2041 09:48:12 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-68.528829 0.000485 BFGS: 2092 09:48:14 -68.528829 0.000486 BFGS: 2093 09:48:14 -68.531335 0.010869 BFGS: 2094 09:48:14 -68.528646 0.000530 BFGS: 2095 09:48:14 -68.528816 0.000486 BFGS: 2096 09:48:14 -68.531323 0.010868 BFGS: 2097 09:48:14 -68.528603 0.003994 BFGS: 2098 09:48:14 -68.531313 0.010864 BFGS: 2099 09:48:14 -68.528799 0.000482 BFGS: 2100 09:48:14 -68.528775 0.000482 BFGS: 2101 09:48:14 -68.531290 0.010862 BFGS: 2102 09:48:14 -68.528787 0.000481 BFGS: 2103 09:48:14 -68.531290 0.010862 BFGS: 2104 09:48:14 -68.528783 0.000481 BFGS: 2105 09:48:14 -68.528782 0.000481 BFGS: 2106 09:48:15 -68.528782 0.000481 BFGS: 2107 09:48:15 -68.528782 0.000482 BFGS: 2108 09:48:15 -68.531289 0.010862 BFGS: 2109 09:48:15 -68.528782 0.000482 BFGS: 2110 09:48:15 -68.528782 0.000482 BFGS: 2111 09:48:15 -68.528783 0.000482 BFGS: 2112 09:48:15 -68.528783 0.000481 BFGS: 2113 09:48:15 -68.531289 0.010861 BFGS: 2114 09:48:15 -68.528782 0.000481 BFGS: 2115 09:48:15 -68.528782 0.000481 BFGS: 2116 09:48:15 -68.528781 0.000482 BFGS: 2117 09:48:15 -68.531287 0.010862 BFGS: 2118 09:48:15 -68.528782 0.000482 BFGS: 2119 09:48:15 -68.528782 0.000482 BFGS: 2120 09:48:15 -68.531288 0.010862 BFGS: 2121 09:48:15 -68.528782 0.000482 BFGS: 2122 09:48:15 -68.528782 0.000482 BFGS: 2123 09:48:15 -68.528782 0.000482 BFGS: 2124 09:48:15 -68.528782 0.000482 BFGS: 2125 09:48:15 -68.528782 0.000481 BFGS: 2126 09:48:15 -68.528782 0.000481 BFGS: 2127 09:48:15 -68.528781 0.000481 BFGS: 2128 09:48:15 -68.528780 0.000480 BFGS: 2129 09:48:15 -68.528780 0.000480 BFGS: 2130 09:48:15 -68.528779 0.000480 BFGS: 2131 09:48:15 -68.528777 0.000479 BFGS: 2132 09:48:15 -68.528773 0.000478 BFGS: 2133 09:48:15 -68.528765 0.000477 BFGS: 2134 09:48:15 -68.528749 0.000475 BFGS: 2135 09:48:16 -68.528712 0.000471 BFGS: 2136 09:48:16 -68.528627 0.000464 BFGS: 2137 09:48:16 -68.528422 0.000453 BFGS: 2138 09:48:16 -68.527916 0.000433 BFGS: 2139 09:48:16 -68.526663 0.000398 BFGS: 2140 09:48:16 -68.523630 0.000347 BFGS: 2141 09:48:16 -68.516883 0.000329 BFGS: 2142 09:48:16 -68.504671 0.000291 BFGS: 2143 09:48:16 -68.490650 0.000218 BFGS: 2144 09:48:16 -68.484154 0.000081 BFGS: 2145 09:48:16 -68.484522 0.000014 BFGS: 2146 09:48:16 -68.485178 0.000001 BFGS: 2147 09:48:16 -68.485269 0.000000 BFGS: 2148 09:48:16 -68.485273 0.000000 BFGS: 2149 09:48:16 -68.485273 0.000000 BFGS: 2150 09:48:16 -68.485273 0.000000 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.