element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 15:07:49 553.217728 28.6858 BFGS: 1 15:07:49 519.059087 23.6136 BFGS: 2 15:07:50 505.337576 23.0989 BFGS: 3 15:07:50 495.416955 22.7489 BFGS: 4 15:07:51 487.071929 22.4797 BFGS: 5 15:07:52 479.320903 22.2592 BFGS: 6 15:07:54 471.388960 22.0683 BFGS: 7 15:07:54 460.904071 21.9056 BFGS: 8 15:07:55 445.291024 21.7792 BFGS: 9 15:07:55 428.666407 21.8132 BFGS: 10 15:07:55 421.579390 22.1651 BFGS: 11 15:07:56 416.631577 22.4854 BFGS: 12 15:07:56 412.177501 22.8074 BFGS: 13 15:07:56 407.872854 23.1568 BFGS: 14 15:07:56 403.766759 23.5138 BFGS: 15 15:07:56 399.834426 23.8715 BFGS: 16 15:07:57 395.967253 24.2586 BFGS: 17 15:07:57 392.105887 24.6196 BFGS: 18 15:07:57 388.235412 25.0611 BFGS: 19 15:07:57 384.304206 25.5372 BFGS: 20 15:07:58 380.305512 26.0424 BFGS: 21 15:07:58 376.242901 26.5607 BFGS: 22 15:07:59 372.125361 27.0647 BFGS: 23 15:08:00 367.988541 27.4000 BFGS: 24 15:08:00 363.854654 27.6749 BFGS: 25 15:08:01 359.966623 27.9117 BFGS: 26 15:08:02 356.143171 28.1002 BFGS: 27 15:08:03 352.356132 28.2761 BFGS: 28 15:08:03 348.734528 28.2747 BFGS: 29 15:08:03 345.053081 28.3796 BFGS: 30 15:08:04 341.311652 28.4155 BFGS: 31 15:08:04 337.602034 28.3558 BFGS: 32 15:08:05 333.946187 28.1966 BFGS: 33 15:08:06 330.337466 27.9439 BFGS: 34 15:08:06 326.772794 27.6086 BFGS: 35 15:08:07 323.274786 27.2069 BFGS: 36 15:08:08 319.889609 26.7609 BFGS: 37 15:08:08 316.608444 26.2857 BFGS: 38 15:08:08 313.421560 25.7937 BFGS: 39 15:08:09 310.350086 25.2785 BFGS: 40 15:08:09 307.331955 24.7816 BFGS: 41 15:08:09 304.380144 24.2896 BFGS: 42 15:08:09 301.487885 23.8062 BFGS: 43 15:08:10 298.649194 23.3343 BFGS: 44 15:08:10 295.858837 22.8789 BFGS: 45 15:08:11 293.113534 22.4885 BFGS: 46 15:08:11 290.406386 22.1064 BFGS: 47 15:08:11 287.735733 21.7338 BFGS: 48 15:08:12 285.098577 21.3717 BFGS: 49 15:08:12 282.492389 21.0212 BFGS: 50 15:08:12 279.914794 20.6830 BFGS: 51 15:08:13 277.363793 20.3578 BFGS: 52 15:08:13 274.837698 20.0461 BFGS: 53 15:08:14 272.334969 19.7482 BFGS: 54 15:08:14 269.878550 19.4671 BFGS: 55 15:08:14 267.474468 19.2032 BFGS: 56 15:08:15 265.116472 18.9560 BFGS: 57 15:08:15 262.801914 18.7236 BFGS: 58 15:08:16 260.526111 18.5056 BFGS: 59 15:08:16 258.285386 18.3009 BFGS: 60 15:08:16 256.076431 18.1085 BFGS: 61 15:08:17 253.896277 17.9276 BFGS: 62 15:08:17 251.742264 17.7572 BFGS: 63 15:08:17 249.612013 17.5964 BFGS: 64 15:08:18 247.503404 17.4445 BFGS: 65 15:08:18 245.414552 17.3006 BFGS: 66 15:08:19 243.343785 17.1640 BFGS: 67 15:08:19 241.289628 17.0341 BFGS: 68 15:08:20 239.269210 16.9072 BFGS: 69 15:08:20 237.248684 16.7892 BFGS: 70 15:08:20 235.241280 16.6761 BFGS: 71 15:08:21 233.246130 16.5674 BFGS: 72 15:08:21 231.262487 16.4627 BFGS: 73 15:08:22 229.289712 16.3616 BFGS: 74 15:08:22 227.327263 16.2639 BFGS: 75 15:08:23 225.374679 16.1692 BFGS: 76 15:08:23 223.431576 16.0772 BFGS: 77 15:08:23 221.458702 15.9983 BFGS: 78 15:08:24 219.533343 15.9106 BFGS: 79 15:08:24 217.616539 15.8253 BFGS: 80 15:08:25 215.708151 15.7421 BFGS: 81 15:08:26 213.808060 15.6608 BFGS: 82 15:08:26 211.916158 15.5813 BFGS: 83 15:08:27 210.032351 15.5035 BFGS: 84 15:08:27 208.156550 15.4382 BFGS: 85 15:08:27 206.288670 15.3962 BFGS: 86 15:08:27 204.428625 15.3570 BFGS: 87 15:08:28 202.576320 15.3208 BFGS: 88 15:08:28 200.718283 15.2784 BFGS: 89 15:08:29 198.877875 15.2484 BFGS: 90 15:08:29 197.044906 15.2216 BFGS: 91 15:08:29 195.219208 15.1980 BFGS: 92 15:08:30 193.400567 15.1778 BFGS: 93 15:08:30 191.588712 15.1610 BFGS: 94 15:08:31 189.783301 15.1479 BFGS: 95 15:08:32 187.983904 15.1385 BFGS: 96 15:08:32 186.189973 15.1329 BFGS: 97 15:08:33 184.400782 15.1312 BFGS: 98 15:08:33 182.615147 15.1319 BFGS: 99 15:08:33 180.832020 15.1399 BFGS: 100 15:08:34 179.053694 15.1554 BFGS: 101 15:08:34 177.279518 15.1804 BFGS: 102 15:08:35 175.508191 15.2165 BFGS: 103 15:08:35 173.737638 15.2662 BFGS: 104 15:08:35 171.964727 15.3323 BFGS: 105 15:08:36 170.184795 15.4183 BFGS: 106 15:08:36 168.390862 15.5284 BFGS: 107 15:08:36 166.572827 15.6677 BFGS: 108 15:08:37 164.715834 15.8415 BFGS: 109 15:08:37 162.799814 16.0534 BFGS: 110 15:08:37 160.800824 16.3054 BFGS: 111 15:08:38 158.696431 16.5932 BFGS: 112 15:08:38 156.453904 17.0122 BFGS: 113 15:08:38 154.088464 18.2614 BFGS: 114 15:08:39 146.770851 170.9514 BFGS: 115 15:08:39 140.012117 300.7487 BFGS: 116 15:08:39 127.942367 452.8675 BFGS: 117 15:08:40 116.695291 101.4463 BFGS: 118 15:08:40 114.964388 90.3560 BFGS: 119 15:08:40 113.300620 85.5427 BFGS: 120 15:08:41 111.662989 83.3802 BFGS: 121 15:08:41 110.038759 82.5001 BFGS: 122 15:08:42 108.422432 82.2449 BFGS: 123 15:08:42 106.811397 82.2896 BFGS: 124 15:08:42 105.204384 82.4758 BFGS: 125 15:08:43 103.600762 82.7273 BFGS: 126 15:08:43 102.000271 83.0073 BFGS: 127 15:08:44 100.402628 83.2985 BFGS: 128 15:08:44 98.807786 83.5923 BFGS: 129 15:08:44 97.215687 83.8847 BFGS: 130 15:08:45 95.626290 84.1737 BFGS: 131 15:08:45 94.039570 84.4581 BFGS: 132 15:08:46 92.455505 84.7375 BFGS: 133 15:08:46 90.874079 85.0116 BFGS: 134 15:08:46 89.295282 85.2804 BFGS: 135 15:08:47 87.719104 85.5437 BFGS: 136 15:08:47 86.145540 85.8014 BFGS: 137 15:08:47 84.574590 86.0537 BFGS: 138 15:08:48 83.006253 86.3004 BFGS: 139 15:08:48 81.440539 86.5416 BFGS: 140 15:08:49 79.877462 86.7772 BFGS: 141 15:08:49 78.317052 87.0073 BFGS: 142 15:08:50 76.759371 87.2316 BFGS: 143 15:08:50 75.204734 87.4498 BFGS: 144 15:08:50 73.654075 87.6565 BFGS: 145 15:08:51 72.105919 87.8615 BFGS: 146 15:08:51 70.560252 88.0631 BFGS: 147 15:08:51 69.017070 88.2606 BFGS: 148 15:08:52 67.476376 88.4535 BFGS: 149 15:08:52 65.938172 88.6416 BFGS: 150 15:08:52 64.402466 88.8248 BFGS: 151 15:08:53 62.869266 89.0030 BFGS: 152 15:08:53 61.338582 89.1763 BFGS: 153 15:08:53 59.810426 89.3447 BFGS: 154 15:08:53 58.284810 89.5081 BFGS: 155 15:08:54 56.761750 89.6665 BFGS: 156 15:08:54 55.241260 89.8201 BFGS: 157 15:08:54 53.723357 89.9688 BFGS: 158 15:08:55 52.208060 90.1127 BFGS: 159 15:08:55 50.695429 90.2617 BFGS: 160 15:08:56 49.184895 90.3960 BFGS: 161 15:08:56 47.677067 90.5245 BFGS: 162 15:08:56 46.171973 90.6475 BFGS: 163 15:08:56 44.669638 90.7654 BFGS: 164 15:08:57 43.170091 90.8783 BFGS: 165 15:08:57 41.673359 90.9862 BFGS: 166 15:08:57 40.179472 91.0893 BFGS: 167 15:08:58 38.688461 91.1876 BFGS: 168 15:08:58 37.200359 91.2809 BFGS: 169 15:08:58 35.715201 91.3694 BFGS: 170 15:08:59 34.233023 91.4529 BFGS: 171 15:08:59 32.753865 91.5314 BFGS: 172 15:08:59 31.277766 91.6050 BFGS: 173 15:09:00 29.804768 91.6735 BFGS: 174 15:09:00 28.334916 91.7369 BFGS: 175 15:09:00 26.868255 91.7952 BFGS: 176 15:09:00 25.404787 91.8483 BFGS: 177 15:09:01 23.944652 91.8960 BFGS: 178 15:09:01 22.487857 91.9385 BFGS: 179 15:09:01 21.034456 91.9756 BFGS: 180 15:09:02 19.584504 92.0073 BFGS: 181 15:09:02 18.138057 92.0336 BFGS: 182 15:09:02 16.695173 92.0542 BFGS: 183 15:09:03 15.420146 92.0137 BFGS: 184 15:09:03 13.993448 91.9093 BFGS: 185 15:09:03 12.571177 91.8386 BFGS: 186 15:09:04 11.153202 91.7880 BFGS: 187 15:09:04 9.750562 92.0220 BFGS: 188 15:09:04 8.337615 92.1271 BFGS: 189 15:09:05 6.928339 92.1795 BFGS: 190 15:09:05 5.523030 92.1948 BFGS: 191 15:09:06 4.121907 92.1835 BFGS: 192 15:09:06 2.725139 92.1522 BFGS: 193 15:09:06 1.332857 92.1056 BFGS: 194 15:09:07 -0.054829 92.0467 BFGS: 195 15:09:07 -1.437825 91.9775 BFGS: 196 15:09:07 -2.816047 91.8993 BFGS: 197 15:09:08 -4.189421 91.8131 BFGS: 198 15:09:08 -5.557875 91.7195 BFGS: 199 15:09:09 -6.921342 91.6187 BFGS: 200 15:09:09 -8.276341 91.4428 BFGS: 201 15:09:09 -9.588449 91.5451 BFGS: 202 15:09:10 -10.920062 91.5669 BFGS: 203 15:09:10 -12.247709 91.5392 BFGS: 204 15:09:10 -13.571105 91.4740 BFGS: 205 15:09:10 -14.890025 91.3798 BFGS: 206 15:09:11 -16.204289 91.2625 BFGS: 207 15:09:11 -17.513745 91.1264 BFGS: 208 15:09:11 -18.818266 90.9747 BFGS: 209 15:09:12 -20.117269 90.8112 BFGS: 210 15:09:12 -21.403352 90.6273 BFGS: 211 15:09:12 -22.684351 90.4337 BFGS: 212 15:09:13 -23.960200 90.2310 BFGS: 213 15:09:13 -25.230837 90.0195 BFGS: 214 15:09:13 -26.496206 89.7993 BFGS: 215 15:09:13 -27.756253 89.5706 BFGS: 216 15:09:14 -29.010931 89.3331 BFGS: 217 15:09:14 -30.260192 89.0868 BFGS: 218 15:09:14 -31.503995 88.8313 BFGS: 219 15:09:14 -32.742299 88.5664 BFGS: 220 15:09:14 -33.975067 88.2916 BFGS: 221 15:09:14 -35.202264 88.0064 BFGS: 222 15:09:15 -36.423857 87.7104 BFGS: 223 15:09:15 -37.639818 87.4028 BFGS: 224 15:09:15 -38.850118 87.0832 BFGS: 225 15:09:15 -40.054734 86.7508 BFGS: 226 15:09:15 -41.253642 86.4047 BFGS: 227 15:09:16 -42.446822 86.0441 BFGS: 228 15:09:16 -43.634258 85.6681 BFGS: 229 15:09:16 -44.815936 85.2755 BFGS: 230 15:09:16 -45.991844 84.8653 BFGS: 231 15:09:16 -47.161974 84.4362 BFGS: 232 15:09:16 -48.326321 83.9868 BFGS: 233 15:09:17 -49.484886 83.5157 BFGS: 234 15:09:17 -50.637672 83.0213 BFGS: 235 15:09:17 -51.784689 82.5018 BFGS: 236 15:09:17 -52.925953 81.9554 BFGS: 237 15:09:17 -54.061487 81.3801 BFGS: 238 15:09:17 -55.191326 80.7738 BFGS: 239 15:09:17 -56.315512 80.1341 BFGS: 240 15:09:17 -57.434104 79.4588 BFGS: 241 15:09:17 -58.547169 78.7451 BFGS: 242 15:09:17 -59.652522 77.9834 BFGS: 243 15:09:18 -60.755982 77.1928 BFGS: 244 15:09:18 -61.854119 76.3579 BFGS: 245 15:09:18 -62.947162 75.4757 BFGS: 246 15:09:18 -64.035391 74.5437 BFGS: 247 15:09:18 -65.119164 73.5598 BFGS: 248 15:09:18 -66.198934 72.5230 BFGS: 249 15:09:18 -67.275294 71.4331 BFGS: 250 15:09:18 -68.349064 70.2919 BFGS: 251 15:09:18 -69.421721 69.1051 BFGS: 252 15:09:19 -70.492806 67.8742 BFGS: 253 15:09:19 -71.562073 66.6002 BFGS: 254 15:09:19 -72.629347 65.2828 BFGS: 255 15:09:19 -73.694498 63.9213 BFGS: 256 15:09:20 -74.757432 62.5144 BFGS: 257 15:09:20 -75.818092 61.0600 BFGS: 258 15:09:20 -76.876458 59.5557 BFGS: 259 15:09:20 -77.932552 57.9985 BFGS: 260 15:09:21 -78.986442 56.3849 BFGS: 261 15:09:21 -80.038252 54.7115 BFGS: 262 15:09:21 -81.088167 52.9744 BFGS: 263 15:09:21 -82.136445 51.1700 BFGS: 264 15:09:21 -83.183431 49.2947 BFGS: 265 15:09:22 -84.229566 47.3459 BFGS: 266 15:09:22 -85.275411 45.3219 BFGS: 267 15:09:22 -86.321652 43.2226 BFGS: 268 15:09:22 -87.369129 41.0505 BFGS: 269 15:09:23 -88.418841 38.8115 BFGS: 270 15:09:23 -89.471962 36.5157 BFGS: 271 15:09:23 -90.529837 34.1789 BFGS: 272 15:09:24 -91.593969 31.8233 BFGS: 273 15:09:24 -92.640527 29.4833 BFGS: 274 15:09:24 -93.721973 27.1906 BFGS: 275 15:09:24 -94.814620 24.9846 BFGS: 276 15:09:24 -95.920031 22.9083 BFGS: 277 15:09:25 -97.039578 21.0024 BFGS: 278 15:09:25 -98.174387 19.3016 BFGS: 279 15:09:25 -99.325335 17.8300 BFGS: 280 15:09:25 -100.493100 16.5993 BFGS: 281 15:09:26 -101.678258 15.7429 BFGS: 282 15:09:26 -102.881381 15.8972 BFGS: 283 15:09:26 -104.103121 16.0751 BFGS: 284 15:09:26 -105.344240 16.2758 BFGS: 285 15:09:26 -106.605585 16.4969 BFGS: 286 15:09:27 -107.887909 16.7350 BFGS: 287 15:09:27 -109.192161 16.9849 BFGS: 288 15:09:27 -110.518606 17.2399 BFGS: 289 15:09:27 -111.867052 17.4909 BFGS: 290 15:09:28 -113.236594 17.7289 BFGS: 291 15:09:28 -114.625008 17.9365 BFGS: 292 15:09:28 -116.028889 18.1007 BFGS: 293 15:09:28 -117.443232 18.2057 BFGS: 294 15:09:29 -118.861366 18.2362 BFGS: 295 15:09:29 -120.274881 18.1790 BFGS: 296 15:09:29 -121.675822 18.0242 BFGS: 297 15:09:29 -123.056333 17.7667 BFGS: 298 15:09:30 -124.408445 17.4067 BFGS: 299 15:09:30 -125.724586 16.9503 BFGS: 300 15:09:30 -126.998060 16.4085 BFGS: 301 15:09:30 -128.223459 15.7964 BFGS: 302 15:09:31 -129.396921 15.1320 BFGS: 303 15:09:31 -130.516225 14.4340 BFGS: 304 15:09:31 -131.580731 13.7203 BFGS: 305 15:09:31 -132.591195 13.0072 BFGS: 306 15:09:32 -133.549496 12.3083 BFGS: 307 15:09:32 -134.458352 11.6342 BFGS: 308 15:09:32 -135.321028 10.9926 BFGS: 309 15:09:32 -136.141094 10.3886 BFGS: 310 15:09:32 -136.922222 9.8249 BFGS: 311 15:09:33 -137.668042 9.3026 BFGS: 312 15:09:33 -138.382033 8.8213 BFGS: 313 15:09:33 -139.067464 8.3798 BFGS: 314 15:09:34 -139.727355 7.9762 BFGS: 315 15:09:34 -140.364463 7.6082 BFGS: 316 15:09:34 -140.981286 7.2733 BFGS: 317 15:09:34 -141.580072 6.9689 BFGS: 318 15:09:35 -142.162837 6.6925 BFGS: 319 15:09:35 -142.731391 6.9813 BFGS: 320 15:09:35 -143.287356 7.3884 BFGS: 321 15:09:36 -143.832193 7.7578 BFGS: 322 15:09:36 -144.367225 8.0936 BFGS: 323 15:09:36 -144.893664 8.3998 BFGS: 324 15:09:37 -145.412628 8.6798 BFGS: 325 15:09:37 -145.925165 8.9372 BFGS: 326 15:09:37 -146.432262 9.1748 BFGS: 327 15:09:37 -146.934842 9.3948 BFGS: 328 15:09:38 -147.433743 9.5980 BFGS: 329 15:09:38 -147.929628 9.7831 BFGS: 330 15:09:38 -148.422835 9.9451 BFGS: 331 15:09:38 -148.913095 10.0737 BFGS: 332 15:09:39 -149.399199 10.1527 BFGS: 333 15:09:39 -149.878883 10.1648 BFGS: 334 15:09:39 -150.349511 10.1021 BFGS: 335 15:09:39 -150.809559 9.9775 BFGS: 336 15:09:40 -151.259452 9.8192 BFGS: 337 15:09:40 -151.700782 9.6544 BFGS: 338 15:09:40 -152.135064 9.4995 BFGS: 339 15:09:40 -152.563185 9.3605 BFGS: 340 15:09:41 -152.985466 9.2370 BFGS: 341 15:09:41 -153.401894 9.1262 BFGS: 342 15:09:41 -153.812330 9.0248 BFGS: 343 15:09:41 -154.216623 8.9295 BFGS: 344 15:09:41 -154.614667 8.8380 BFGS: 345 15:09:42 -155.006411 8.7486 BFGS: 346 15:09:42 -155.391858 8.6601 BFGS: 347 15:09:42 -155.770695 8.5605 BFGS: 348 15:09:42 -156.142729 8.4802 BFGS: 349 15:09:43 -156.508761 8.3975 BFGS: 350 15:09:43 -156.868932 8.3128 BFGS: 351 15:09:43 -157.223375 8.2264 BFGS: 352 15:09:43 -157.572215 8.1384 BFGS: 353 15:09:44 -157.915576 8.0492 BFGS: 354 15:09:44 -158.253576 7.9587 BFGS: 355 15:09:44 -158.586336 7.8670 BFGS: 356 15:09:44 -158.913977 7.7741 BFGS: 357 15:09:45 -159.236622 7.6801 BFGS: 358 15:09:45 -159.554396 7.5848 BFGS: 359 15:09:45 -159.867431 7.4881 BFGS: 360 15:09:45 -160.175861 7.3900 BFGS: 361 15:09:46 -160.479830 7.2902 BFGS: 362 15:09:46 -160.779104 7.1373 BFGS: 363 15:09:46 -161.073656 7.0298 BFGS: 364 15:09:46 -161.364213 6.9210 BFGS: 365 15:09:47 -161.650971 6.8097 BFGS: 366 15:09:47 -161.934135 6.6953 BFGS: 367 15:09:47 -162.213927 6.5771 BFGS: 368 15:09:48 -162.490588 6.4543 BFGS: 369 15:09:48 -162.764386 6.3262 BFGS: 370 15:09:48 -163.035618 6.1918 BFGS: 371 15:09:48 -163.304612 6.0501 BFGS: 372 15:09:49 -163.571729 5.9013 BFGS: 373 15:09:49 -163.837359 5.7430 BFGS: 374 15:09:49 -164.101958 5.5736 BFGS: 375 15:09:49 -164.366037 5.3916 BFGS: 376 15:09:50 -164.630862 5.1953 BFGS: 377 15:09:50 -164.895715 4.9828 BFGS: 378 15:09:50 -165.162167 4.7518 BFGS: 379 15:09:50 -165.431160 4.4995 BFGS: 380 15:09:51 -165.703769 4.2233 BFGS: 381 15:09:51 -165.981232 3.9200 BFGS: 382 15:09:51 -166.264986 3.5865 BFGS: 383 15:09:52 -166.556707 3.4462 BFGS: 384 15:09:52 -166.858361 3.5551 BFGS: 385 15:09:52 -167.172251 3.6812 BFGS: 386 15:09:52 -167.501041 3.8257 BFGS: 387 15:09:53 -167.847751 3.9889 BFGS: 388 15:09:53 -168.215644 4.1694 BFGS: 389 15:09:53 -168.607930 4.3662 BFGS: 390 15:09:53 -169.316276 4.6604 BFGS: 391 15:09:54 -169.763664 5.0147 BFGS: 392 15:09:54 -170.237335 5.3207 BFGS: 393 15:09:54 -170.730256 5.5414 BFGS: 394 15:09:54 -171.230689 5.6443 BFGS: 395 15:09:55 -171.724587 5.6140 BFGS: 396 15:09:55 -172.201311 5.4554 BFGS: 397 15:09:55 -172.652162 5.1894 BFGS: 398 15:09:56 -173.071711 4.8484 BFGS: 399 15:09:56 -173.458249 4.4686 BFGS: 400 15:09:56 -173.813330 4.0835 BFGS: 401 15:09:56 -174.140836 3.7189 BFGS: 402 15:09:57 -174.445698 3.4108 BFGS: 403 15:09:57 -174.732521 3.2168 BFGS: 404 15:09:57 -175.006118 3.6483 BFGS: 405 15:09:57 -175.270302 4.0246 BFGS: 406 15:09:58 -175.528093 4.3394 BFGS: 407 15:09:58 -175.781797 4.6002 BFGS: 408 15:09:58 -176.033133 4.8152 BFGS: 409 15:09:58 -176.283377 4.9933 BFGS: 410 15:09:59 -176.533494 5.1434 BFGS: 411 15:09:59 -176.784248 5.2748 BFGS: 412 15:09:59 -177.036485 5.3968 BFGS: 413 15:10:00 -177.291262 5.5186 BFGS: 414 15:10:00 -177.549634 5.6484 BFGS: 415 15:10:00 -177.812660 5.7915 BFGS: 416 15:10:00 -178.081286 5.9500 BFGS: 417 15:10:01 -178.356280 6.1214 BFGS: 418 15:10:01 -178.637995 6.2966 BFGS: 419 15:10:01 -178.926142 6.4613 BFGS: 420 15:10:02 -179.219631 6.5985 BFGS: 421 15:10:02 -179.517958 6.6919 BFGS: 422 15:10:02 -179.815692 6.7301 BFGS: 423 15:10:03 -180.108405 6.7081 BFGS: 424 15:10:03 -180.400542 6.6294 BFGS: 425 15:10:03 -180.687398 6.5006 BFGS: 426 15:10:03 -180.967781 6.3313 BFGS: 427 15:10:04 -181.240894 6.1312 BFGS: 428 15:10:04 -181.506134 5.9092 BFGS: 429 15:10:04 -181.763460 5.6746 BFGS: 430 15:10:04 -182.013366 5.4372 BFGS: 431 15:10:05 -182.256250 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4.1024 BFGS: 827 15:11:12 -200.413744 4.0997 BFGS: 828 15:11:12 -200.467774 4.0969 BFGS: 829 15:11:13 -200.521943 4.0938 BFGS: 830 15:11:13 -200.576239 4.0905 BFGS: 831 15:11:13 -200.630653 4.0871 BFGS: 832 15:11:13 -200.685175 4.0834 BFGS: 833 15:11:13 -200.739795 4.0796 BFGS: 834 15:11:13 -200.794501 4.0755 BFGS: 835 15:11:13 -200.849283 4.0713 BFGS: 836 15:11:13 -200.904130 4.0668 BFGS: 837 15:11:13 -200.959031 4.0621 BFGS: 838 15:11:13 -201.013976 4.0572 BFGS: 839 15:11:13 -201.068952 4.0521 BFGS: 840 15:11:14 -201.123948 4.0467 BFGS: 841 15:11:14 -201.178953 4.0412 BFGS: 842 15:11:14 -201.233955 4.0354 BFGS: 843 15:11:14 -201.288943 4.0294 BFGS: 844 15:11:14 -201.343904 4.0232 BFGS: 845 15:11:14 -201.398827 4.0167 BFGS: 846 15:11:14 -201.453700 4.0100 BFGS: 847 15:11:14 -201.508510 4.0031 BFGS: 848 15:11:14 -201.563246 3.9959 BFGS: 849 15:11:14 -201.617895 3.9885 BFGS: 850 15:11:14 -201.672444 3.9809 BFGS: 851 15:11:14 -201.726883 3.9730 BFGS: 852 15:11:15 -201.781198 3.9648 BFGS: 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3.2105 BFGS: 906 15:11:19 -204.226245 3.1918 BFGS: 907 15:11:19 -204.258367 3.1730 BFGS: 908 15:11:19 -204.289940 3.1542 BFGS: 909 15:11:19 -204.320963 3.1353 BFGS: 910 15:11:19 -204.351440 3.1164 BFGS: 911 15:11:19 -204.381371 3.0974 BFGS: 912 15:11:20 -204.410760 3.0784 BFGS: 913 15:11:20 -204.439609 3.0594 BFGS: 914 15:11:20 -204.467919 3.0403 BFGS: 915 15:11:20 -204.495693 3.0212 BFGS: 916 15:11:20 -204.522934 3.0021 BFGS: 917 15:11:20 -204.549643 2.9830 BFGS: 918 15:11:20 -204.575825 2.9639 BFGS: 919 15:11:20 -204.601481 2.9448 BFGS: 920 15:11:21 -204.626614 2.9257 BFGS: 921 15:11:21 -204.651220 2.9066 BFGS: 922 15:11:21 -204.675302 2.8875 BFGS: 923 15:11:21 -204.698864 2.8685 BFGS: 924 15:11:21 -204.721909 2.8495 BFGS: 925 15:11:21 -204.744441 2.8305 BFGS: 926 15:11:21 -204.766461 2.8116 BFGS: 927 15:11:21 -204.787976 2.7928 BFGS: 928 15:11:21 -204.808987 2.7740 BFGS: 929 15:11:21 -204.829499 2.7552 BFGS: 930 15:11:21 -204.849515 2.7365 BFGS: 931 15:11:21 -204.869039 2.7179 BFGS: 932 15:11:21 -204.888076 2.6994 BFGS: 933 15:11:22 -204.906629 2.6809 BFGS: 934 15:11:22 -204.924703 2.6626 BFGS: 935 15:11:22 -204.942301 2.6443 BFGS: 936 15:11:22 -204.959427 2.6261 BFGS: 937 15:11:22 -204.976086 2.6080 BFGS: 938 15:11:22 -204.992283 2.5900 BFGS: 939 15:11:22 -205.008262 2.5720 BFGS: 940 15:11:22 -205.024393 2.5538 BFGS: 941 15:11:22 -205.040076 2.5358 BFGS: 942 15:11:22 -205.055316 2.5180 BFGS: 943 15:11:22 -205.070119 2.5003 BFGS: 944 15:11:22 -205.084489 2.4827 BFGS: 945 15:11:22 -205.098431 2.4653 BFGS: 946 15:11:23 -205.111949 2.4480 BFGS: 947 15:11:23 -205.125037 2.4309 BFGS: 948 15:11:23 -205.137694 2.4140 BFGS: 949 15:11:23 -205.149924 2.3973 BFGS: 950 15:11:23 -205.161735 2.3807 BFGS: 951 15:11:23 -205.173132 2.3643 BFGS: 952 15:11:23 -205.184121 2.3481 BFGS: 953 15:11:23 -205.194710 2.3321 BFGS: 954 15:11:23 -205.204903 2.3162 BFGS: 955 15:11:23 -205.214708 2.3006 BFGS: 956 15:11:23 -205.224132 2.2851 BFGS: 957 15:11:23 -205.233182 2.2698 BFGS: 958 15:11:23 -205.241865 2.2547 BFGS: 959 15:11:24 -205.250190 2.2398 BFGS: 960 15:11:24 -205.258164 2.2250 BFGS: 961 15:11:24 -205.265796 2.2105 BFGS: 962 15:11:24 -205.273095 2.1962 BFGS: 963 15:11:24 -205.280073 2.1820 BFGS: 964 15:11:24 -205.286739 2.1681 BFGS: 965 15:11:24 -205.293106 2.1544 BFGS: 966 15:11:24 -205.299186 2.1408 BFGS: 967 15:11:24 -205.304994 2.1275 BFGS: 968 15:11:24 -205.310546 2.1144 BFGS: 969 15:11:24 -205.315859 2.1015 BFGS: 970 15:11:24 -205.320953 2.0889 BFGS: 971 15:11:24 -205.325849 2.0765 BFGS: 972 15:11:25 -205.330573 2.0643 BFGS: 973 15:11:25 -205.335150 2.0524 BFGS: 974 15:11:25 -205.339362 2.0408 BFGS: 975 15:11:25 -205.343694 2.0296 BFGS: 976 15:11:25 -205.348231 2.0187 BFGS: 977 15:11:25 -205.356938 2.0086 BFGS: 978 15:11:25 -205.362114 1.9984 BFGS: 979 15:11:25 -205.367702 1.9885 BFGS: 980 15:11:25 -205.373782 1.9790 BFGS: 981 15:11:25 -205.380428 1.9696 BFGS: 982 15:11:25 -205.387715 1.9606 BFGS: 983 15:11:25 -205.395709 1.9517 BFGS: 984 15:11:26 -205.404473 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1.6638 BFGS: 1011 15:11:29 -206.040141 1.6483 BFGS: 1012 15:11:29 -206.079174 1.6323 BFGS: 1013 15:11:29 -206.119196 1.6159 BFGS: 1014 15:11:29 -206.160183 1.5992 BFGS: 1015 15:11:29 -206.202109 1.5820 BFGS: 1016 15:11:29 -206.244947 1.5645 BFGS: 1017 15:11:29 -206.288670 1.5467 BFGS: 1018 15:11:30 -206.333250 1.5285 BFGS: 1019 15:11:30 -206.378656 1.5100 BFGS: 1020 15:11:30 -206.424859 1.4911 BFGS: 1021 15:11:30 -206.471827 1.4720 BFGS: 1022 15:11:30 -206.519530 1.4527 BFGS: 1023 15:11:30 -206.567934 1.4330 BFGS: 1024 15:11:30 -206.617008 1.4132 BFGS: 1025 15:11:30 -206.666717 1.3931 BFGS: 1026 15:11:30 -206.717028 1.3728 BFGS: 1027 15:11:30 -206.767906 1.3523 BFGS: 1028 15:11:30 -206.819317 1.3317 BFGS: 1029 15:11:31 -206.871223 1.3479 BFGS: 1030 15:11:31 -206.923591 1.3705 BFGS: 1031 15:11:31 -206.976383 1.3925 BFGS: 1032 15:11:31 -207.029562 1.4136 BFGS: 1033 15:11:31 -207.083091 1.4340 BFGS: 1034 15:11:31 -207.136932 1.4535 BFGS: 1035 15:11:32 -207.191046 1.4722 BFGS: 1036 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1.6017 BFGS: 1062 15:11:36 -208.557316 1.5949 BFGS: 1063 15:11:36 -208.599779 1.5875 BFGS: 1064 15:11:36 -208.641471 1.5796 BFGS: 1065 15:11:36 -208.682419 1.5711 BFGS: 1066 15:11:36 -208.722650 1.5620 BFGS: 1067 15:11:36 -208.762187 1.5524 BFGS: 1068 15:11:36 -208.801052 1.5423 BFGS: 1069 15:11:37 -208.839264 1.5316 BFGS: 1070 15:11:37 -208.876843 1.5205 BFGS: 1071 15:11:37 -208.913805 1.5088 BFGS: 1072 15:11:37 -208.950165 1.4966 BFGS: 1073 15:11:37 -208.985938 1.4840 BFGS: 1074 15:11:37 -209.021137 1.4708 BFGS: 1075 15:11:37 -209.055776 1.4572 BFGS: 1076 15:11:37 -209.089864 1.4432 BFGS: 1077 15:11:38 -209.123414 1.4287 BFGS: 1078 15:11:38 -209.156435 1.4138 BFGS: 1079 15:11:38 -209.188936 1.3984 BFGS: 1080 15:11:38 -209.220925 1.3826 BFGS: 1081 15:11:38 -209.252411 1.3664 BFGS: 1082 15:11:38 -209.283402 1.3498 BFGS: 1083 15:11:38 -209.313903 1.3328 BFGS: 1084 15:11:38 -209.343922 1.3154 BFGS: 1085 15:11:39 -209.373464 1.2976 BFGS: 1086 15:11:39 -209.402830 1.2795 BFGS: 1087 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0.7254 BFGS: 1113 15:11:42 -210.027172 0.7004 BFGS: 1114 15:11:42 -210.044594 0.6752 BFGS: 1115 15:11:42 -210.061603 0.6499 BFGS: 1116 15:11:43 -210.078198 0.6243 BFGS: 1117 15:11:43 -210.094377 0.5986 BFGS: 1118 15:11:43 -210.110141 0.5728 BFGS: 1119 15:11:43 -210.125487 0.5468 BFGS: 1120 15:11:43 -210.140414 0.5207 BFGS: 1121 15:11:43 -210.154920 0.4944 BFGS: 1122 15:11:43 -210.169004 0.4680 BFGS: 1123 15:11:44 -210.182666 0.4416 BFGS: 1124 15:11:44 -210.195902 0.4150 BFGS: 1125 15:11:44 -210.208711 0.3883 BFGS: 1126 15:11:44 -210.221092 0.3616 BFGS: 1127 15:11:44 -210.233043 0.3348 BFGS: 1128 15:11:44 -210.244562 0.3080 BFGS: 1129 15:11:44 -210.255648 0.2811 BFGS: 1130 15:11:44 -210.266297 0.2542 BFGS: 1131 15:11:45 -210.276508 0.2274 BFGS: 1132 15:11:45 -210.286280 0.2005 BFGS: 1133 15:11:45 -210.295610 0.1737 BFGS: 1134 15:11:45 -210.304496 0.1469 BFGS: 1135 15:11:45 -210.312936 0.1202 BFGS: 1136 15:11:45 -210.320928 0.1084 BFGS: 1137 15:11:45 -210.328469 0.1063 BFGS: 1138 15:11:45 -210.335559 0.1118 BFGS: 1139 15:11:46 -210.342036 0.1171 BFGS: 1140 15:11:46 -210.347908 0.1221 BFGS: 1141 15:11:46 -210.353210 0.1268 BFGS: 1142 15:11:46 -210.357976 0.1313 BFGS: 1143 15:11:46 -210.362243 0.1355 BFGS: 1144 15:11:46 -210.366045 0.1394 BFGS: 1145 15:11:47 -210.369419 0.1431 BFGS: 1146 15:11:47 -210.372403 0.1464 BFGS: 1147 15:11:47 -210.375031 0.1494 BFGS: 1148 15:11:47 -210.377342 0.1602 BFGS: 1149 15:11:47 -210.379374 0.1725 BFGS: 1150 15:11:47 -210.381162 0.1831 BFGS: 1151 15:11:47 -210.382743 0.1919 BFGS: 1152 15:11:47 -210.384154 0.1988 BFGS: 1153 15:11:48 -210.385428 0.2038 BFGS: 1154 15:11:48 -210.386597 0.2069 BFGS: 1155 15:11:48 -210.387690 0.2080 BFGS: 1156 15:11:48 -210.388732 0.2071 BFGS: 1157 15:11:48 -210.389744 0.2042 BFGS: 1158 15:11:48 -210.390741 0.1995 BFGS: 1159 15:11:48 -210.391737 0.1930 BFGS: 1160 15:11:48 -210.392739 0.1847 BFGS: 1161 15:11:49 -210.393751 0.1748 BFGS: 1162 15:11:49 -210.394777 0.1633 BFGS: 1163 15:11:49 -210.395817 0.1503 BFGS: 1164 15:11:49 -210.396867 0.1359 BFGS: 1165 15:11:49 -210.397924 0.1250 BFGS: 1166 15:11:49 -210.398983 0.1183 BFGS: 1167 15:11:49 -210.400035 0.1110 BFGS: 1168 15:11:50 -210.401071 0.1030 BFGS: 1169 15:11:50 -210.402081 0.0942 BFGS: 1170 15:11:50 -210.403050 0.0846 BFGS: 1171 15:11:50 -210.403963 0.0742 BFGS: 1172 15:11:50 -210.404799 0.0627 BFGS: 1173 15:11:50 -210.405533 0.0500 BFGS: 1174 15:11:50 -210.406132 0.0731 BFGS: 1175 15:11:50 -210.406542 0.0997 BFGS: 1176 15:11:51 -210.406675 0.1197 BFGS: 1177 15:11:51 -210.406747 0.1169 BFGS: 1178 15:11:51 -210.406934 0.0917 BFGS: 1179 15:11:51 -210.407013 0.0733 BFGS: 1180 15:11:51 -210.407073 0.0554 BFGS: 1181 15:11:51 -210.407123 0.0353 BFGS: 1182 15:11:51 -210.407153 0.0105 BFGS: 1183 15:11:51 -210.407139 0.0036 BFGS: 1184 15:11:52 -210.407121 0.0013 BFGS: 1185 15:11:52 -210.407118 0.0034 BFGS: 1186 15:11:52 -210.407118 0.0041 BFGS: 1187 15:11:52 -210.407119 0.0044 BFGS: 1188 15:11:52 -210.407121 0.0032 BFGS: 1189 15:11:52 -210.407123 0.0011 BFGS: 1190 15:11:52 -210.407123 0.0003 BFGS: 1191 15:11:52 -210.407123 0.0003 BFGS: 1192 15:11:53 -210.407122 0.0002 BFGS: 1193 15:11:53 -210.407121 0.0001 BFGS: 1194 15:11:53 -210.407120 0.0000 BFGS: 1195 15:11:53 -210.407120 0.0000 BFGS: 1196 15:11:53 -210.407120 0.0000 BFGS: 1197 15:11:53 -210.407120 0.0000 BFGS: 1198 15:11:53 -210.407120 0.0000 Minimization converged after 1198 steps. Maximum force component: 7.463156349702579e-10 eV/Angstrom Maximum stress component: 1.3580742072832324e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.39849035e-01 0.00000000e+00 0.00000000e+00] [5.60150965e-01 0.00000000e+00 0.00000000e+00] [8.10150965e-01 2.50000000e-01 2.50000000e-01] [6.89849035e-01 2.50000000e-01 2.50000000e-01] [4.39849035e-01 5.00000000e-01 5.00000000e-01] [5.60150965e-01 5.00000000e-01 5.00000000e-01] [8.10150965e-01 7.50000000e-01 7.50000000e-01] [6.89849035e-01 7.50000000e-01 7.50000000e-01] [9.39849035e-01 0.00000000e+00 5.00000000e-01] [6.01509655e-02 0.00000000e+00 5.00000000e-01] [3.10150965e-01 2.50000000e-01 7.50000000e-01] [1.89849035e-01 2.50000000e-01 7.50000000e-01] [9.39849035e-01 5.00000000e-01 0.00000000e+00] [6.01509655e-02 5.00000000e-01 0.00000000e+00] [3.10150965e-01 7.50000000e-01 2.50000000e-01] [1.89849035e-01 7.50000000e-01 2.50000000e-01] [1.53689210e-31 1.53498679e-01 0.00000000e+00] [1.50607722e-31 8.46501321e-01 0.00000000e+00] [2.50000000e-01 9.65013205e-02 2.50000000e-01] [2.50000000e-01 4.03498679e-01 2.50000000e-01] [1.53689210e-31 6.53498679e-01 5.00000000e-01] [1.53689210e-31 3.46501321e-01 5.00000000e-01] [2.50000000e-01 5.96501321e-01 7.50000000e-01] [2.50000000e-01 9.03498679e-01 7.50000000e-01] [5.00000000e-01 1.53498679e-01 5.00000000e-01] [5.00000000e-01 8.46501321e-01 5.00000000e-01] [7.50000000e-01 9.65013205e-02 7.50000000e-01] [7.50000000e-01 4.03498679e-01 7.50000000e-01] [5.00000000e-01 6.53498679e-01 0.00000000e+00] [5.00000000e-01 3.46501321e-01 0.00000000e+00] [7.50000000e-01 5.96501321e-01 2.50000000e-01] [7.50000000e-01 9.03498679e-01 2.50000000e-01]] cellpar = Cell([10.432727648057066, 27.93145230315158, 2.937711783184528]) forces = [[-4.21374514e-27 -1.16339682e-26 3.55959702e-27] [ 3.45658781e-28 4.23053390e-27 2.66969776e-27] [-1.18511582e-27 -6.25766473e-27 2.31744598e-28] [ 2.50191118e-27 -1.76272246e-27 1.90957548e-27] [-2.10687257e-27 0.00000000e+00 4.15286319e-27] [-5.76097968e-29 -1.16339682e-26 0.00000000e+00] [ 2.10687257e-27 0.00000000e+00 2.96633085e-27] [ 5.26718142e-28 2.82035594e-27 1.18653234e-27] [ 0.00000000e+00 0.00000000e+00 3.55959702e-27] [-3.16030885e-27 7.05088984e-27 -1.26069061e-27] [ 3.81870653e-27 -7.40343433e-27 -1.77979851e-27] [-5.26718142e-28 -8.46106781e-27 1.63148197e-27] [ 1.05343628e-27 4.93562289e-27 -2.31744598e-27] [ 5.26718142e-28 1.12814237e-26 -5.93266170e-28] [ 8.42749028e-27 0.00000000e+00 2.96633085e-28] [-1.05343628e-27 7.05088984e-27 5.93266170e-28] [ 7.46315635e-10 -1.72140865e-31 2.26313084e-33] [-7.46315635e-10 -2.15176082e-31 -1.58419159e-32] [-7.46315635e-10 0.00000000e+00 -9.05252335e-33] [ 7.46315635e-10 0.00000000e+00 -2.26313084e-32] [ 7.46315635e-10 1.72140865e-31 -2.71575700e-32] [-7.46315635e-10 1.72140865e-31 0.00000000e+00] [-7.46315635e-10 -1.72140865e-31 -9.05252335e-33] [ 7.46315635e-10 -5.16422596e-31 9.05252335e-33] [ 7.46315635e-10 -4.30352163e-32 9.05252335e-33] [-7.46315635e-10 0.00000000e+00 -1.13156542e-32] [-7.46315635e-10 0.00000000e+00 0.00000000e+00] [ 7.46315635e-10 0.00000000e+00 -1.81050467e-32] [ 7.46315635e-10 -1.72140865e-31 -1.81050467e-32] [-7.46315635e-10 5.16422596e-31 0.00000000e+00] [-7.46315635e-10 -8.60704326e-32 2.71575700e-32] [ 7.46315635e-10 -4.30352163e-31 1.81050467e-32] [ 4.60878375e-28 -3.15898534e-10 5.93266170e-28] [ 4.93798259e-29 3.15898534e-10 1.18653234e-27] [-2.10687257e-27 3.15898534e-10 1.63148197e-27] [ 2.10687257e-27 -3.15898534e-10 0.00000000e+00] [ 5.26718142e-28 -3.15898534e-10 -1.48316542e-28] [-2.10687257e-27 3.15898534e-10 -1.03821580e-27] [-2.10687257e-27 3.15898534e-10 8.89899255e-28] [-1.84351350e-27 -3.15898534e-10 -5.93266170e-28] [ 2.10687257e-27 -3.15898534e-10 7.41582712e-28] [-2.10687257e-27 3.15898534e-10 1.18653234e-27] [ 0.00000000e+00 3.15898534e-10 -5.93266170e-28] [ 0.00000000e+00 -3.15898534e-10 -1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 1.33484888e-27] [ 1.84351350e-27 3.15898534e-10 5.19107899e-28] [ 1.58015443e-27 3.15898534e-10 1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 2.96633085e-28]] stress = [1.35807421e-11 2.26114707e-12 1.32017892e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.2874685622760715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0