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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:44:51 592.651748 245.703533 BFGS: 1 16:44:51 382.845747 165.844040 BFGS: 2 16:44:52 244.249895 160.488425 BFGS: 3 16:44:52 223.144260 157.753640 BFGS: 4 16:44:53 204.012586 155.080630 BFGS: 5 16:44:54 185.514577 152.454967 BFGS: 6 16:44:56 167.418295 149.873529 BFGS: 7 16:44:59 149.667240 147.334922 BFGS: 8 16:45:01 132.235896 144.839416 BFGS: 9 16:45:04 115.097900 142.383263 BFGS: 10 16:45:07 98.244590 139.966821 BFGS: 11 16:45:09 81.653410 137.589167 BFGS: 12 16:45:11 65.305273 135.249393 BFGS: 13 16:45:13 49.182896 132.946627 BFGS: 14 16:45:15 34.552334 130.862465 BFGS: 15 16:45:18 21.373083 128.991349 BFGS: 16 16:45:19 9.389244 127.296657 BFGS: 17 16:45:21 -1.583542 125.748511 BFGS: 18 16:45:22 -11.652446 124.345460 BFGS: 19 16:45:24 -20.988163 123.045643 BFGS: 20 16:45:26 -29.688160 121.840290 BFGS: 21 16:45:27 -37.836225 120.721364 BFGS: 22 16:45:29 -45.501792 119.669276 BFGS: 23 16:45:31 -52.744852 118.695837 BFGS: 24 16:45:32 -59.618332 117.755681 BFGS: 25 16:45:34 -66.163483 116.869193 BFGS: 26 16:45:35 -72.421270 116.021916 BFGS: 27 16:45:37 -78.422535 115.211846 BFGS: 28 16:45:38 -84.197067 114.433354 BFGS: 29 16:45:40 -89.770847 113.682010 BFGS: 30 16:45:41 -95.166804 112.954014 BFGS: 31 16:45:42 -100.405308 112.246003 BFGS: 32 16:45:43 -105.504558 111.554968 BFGS: 33 16:45:44 -110.480899 110.878195 BFGS: 34 16:45:45 -115.349085 110.213231 BFGS: 35 16:45:46 -120.123096 109.545171 BFGS: 36 16:45:46 -124.788956 108.906054 BFGS: 37 16:45:47 -129.387491 108.268111 BFGS: 38 16:45:48 -133.926892 107.633000 BFGS: 39 16:45:50 -138.416441 106.999392 BFGS: 40 16:45:51 -142.853416 106.369494 BFGS: 41 16:45:52 -147.257581 105.738468 BFGS: 42 16:45:52 -151.635663 105.105827 BFGS: 43 16:45:53 -155.994227 104.470667 BFGS: 44 16:45:54 -160.339474 103.832762 BFGS: 45 16:45:55 -164.683895 103.188595 BFGS: 46 16:45:55 -169.023261 102.540946 BFGS: 47 16:45:56 -173.364029 101.887638 BFGS: 48 16:45:56 -177.700679 101.238100 BFGS: 49 16:45:57 -182.057907 100.566419 BFGS: 50 16:45:57 -186.424011 99.893192 BFGS: 51 16:45:58 -190.806708 99.212978 BFGS: 52 16:45:59 -195.113589 98.539496 BFGS: 53 16:45:59 -199.336917 97.874242 BFGS: 54 16:46:00 -203.482773 97.216768 BFGS: 55 16:46:01 -207.556996 96.566635 BFGS: 56 16:46:01 -211.565070 95.923389 BFGS: 57 16:46:02 -215.512075 95.286570 BFGS: 58 16:46:03 -219.402680 94.655717 BFGS: 59 16:46:03 -223.241148 94.030387 BFGS: 60 16:46:04 -227.031353 93.410153 BFGS: 61 16:46:05 -230.776806 92.794614 BFGS: 62 16:46:07 -234.480678 92.183396 BFGS: 63 16:46:10 -238.145831 91.576151 BFGS: 64 16:46:11 -241.774842 90.972561 BFGS: 65 16:46:12 -245.370029 90.372336 BFGS: 66 16:46:13 -248.934104 89.775388 BFGS: 67 16:46:15 -252.455714 89.183226 BFGS: 68 16:46:16 -255.953095 88.594441 BFGS: 69 16:46:17 -259.425508 88.007637 BFGS: 70 16:46:18 -262.873787 87.422667 BFGS: 71 16:46:19 -266.298848 86.839474 BFGS: 72 16:46:21 -269.701715 86.258002 BFGS: 73 16:46:22 -273.077094 85.679266 BFGS: 74 16:46:23 -276.433996 85.102994 BFGS: 75 16:46:24 -279.764607 84.529549 BFGS: 76 16:46:25 -283.078080 83.957315 BFGS: 77 16:46:26 -286.373874 83.385962 BFGS: 78 16:46:27 -289.652175 82.815590 BFGS: 79 16:46:28 -292.913198 82.246271 BFGS: 80 16:46:29 -296.157161 81.678054 BFGS: 81 16:46:30 -299.384715 81.110895 BFGS: 82 16:46:32 -302.601729 80.546146 BFGS: 83 16:46:33 -305.796238 79.980088 BFGS: 84 16:46:34 -308.973488 79.415724 BFGS: 85 16:46:35 -312.133785 78.852924 BFGS: 86 16:46:36 -315.277444 78.291628 BFGS: 87 16:46:37 -318.404704 77.731792 BFGS: 88 16:46:39 -321.515751 77.173384 BFGS: 89 16:46:40 -324.610745 76.616562 BFGS: 90 16:46:42 -327.683645 76.063018 BFGS: 91 16:46:43 -330.742375 75.510808 BFGS: 92 16:46:44 -333.785876 74.959567 BFGS: 93 16:46:45 -336.814067 74.409452 BFGS: 94 16:46:47 -339.826814 73.860552 BFGS: 95 16:46:48 -342.823993 73.312941 BFGS: 96 16:46:50 -345.805485 72.766680 BFGS: 97 16:46:51 -348.771174 72.221826 BFGS: 98 16:46:52 -351.720945 71.678429 BFGS: 99 16:46:54 -354.654682 71.136537 BFGS: 100 16:46:55 -357.572267 70.596196 BFGS: 101 16:46:56 -360.473582 70.057449 BFGS: 102 16:46:58 -363.358506 69.520340 BFGS: 103 16:46:59 -366.227001 68.985067 BFGS: 104 16:47:00 -369.075261 68.453072 BFGS: 105 16:47:02 -371.907554 67.922547 BFGS: 106 16:47:04 -374.723304 67.393495 BFGS: 107 16:47:05 -377.522719 66.866882 BFGS: 108 16:47:06 -380.300817 66.342200 BFGS: 109 16:47:07 -383.062932 65.819468 BFGS: 110 16:47:09 -385.808072 65.298412 BFGS: 111 16:47:09 -388.536558 64.779795 BFGS: 112 16:47:10 -391.234362 64.266088 BFGS: 113 16:47:11 -393.917745 63.754724 BFGS: 114 16:47:12 -396.584897 63.245536 BFGS: 115 16:47:12 -399.230700 62.737946 BFGS: 116 16:47:13 -401.860854 62.232428 BFGS: 117 16:47:14 -404.473693 61.730120 BFGS: 118 16:47:14 -407.066213 61.227886 BFGS: 119 16:47:15 -409.642416 60.728237 BFGS: 120 16:47:16 -412.200540 60.230535 BFGS: 121 16:47:16 -414.740529 59.734956 BFGS: 122 16:47:17 -417.262126 59.241560 BFGS: 123 16:47:18 -419.765147 58.750421 BFGS: 124 16:47:19 -422.249424 58.261604 BFGS: 125 16:47:19 -424.714811 57.775168 BFGS: 126 16:47:20 -427.161176 57.291165 BFGS: 127 16:47:21 -429.588402 56.809644 BFGS: 128 16:47:21 -431.996578 56.329929 BFGS: 129 16:47:22 -434.389691 55.854266 BFGS: 130 16:47:23 -436.758190 55.379361 BFGS: 131 16:47:24 -439.107370 54.907648 BFGS: 132 16:47:24 -441.436439 54.438745 BFGS: 133 16:47:25 -443.745569 53.972716 BFGS: 134 16:47:26 -446.034749 53.509552 BFGS: 135 16:47:26 -448.303987 53.049254 BFGS: 136 16:47:27 -450.553278 52.591826 BFGS: 137 16:47:28 -452.782847 52.138889 BFGS: 138 16:47:29 -454.988221 51.688655 BFGS: 139 16:47:29 -457.174693 51.241350 BFGS: 140 16:47:30 -459.341322 50.796665 BFGS: 141 16:47:31 -461.488224 50.354739 BFGS: 142 16:47:31 -463.615335 49.915611 BFGS: 143 16:47:32 -465.722632 49.479324 BFGS: 144 16:47:33 -467.810093 49.045908 BFGS: 145 16:47:34 -469.877706 48.615391 BFGS: 146 16:47:34 -471.925466 48.187797 BFGS: 147 16:47:35 -473.953376 47.763147 BFGS: 148 16:47:36 -475.961447 47.341458 BFGS: 149 16:47:36 -477.949695 46.922746 BFGS: 150 16:47:37 -479.918307 46.507118 BFGS: 151 16:47:38 -481.864081 46.095359 BFGS: 152 16:47:38 -483.790845 45.686678 BFGS: 153 16:47:39 -485.698069 45.280870 BFGS: 154 16:47:40 -487.585844 44.878002 BFGS: 155 16:47:40 -489.454172 44.478090 BFGS: 156 16:47:41 -491.303087 44.081157 BFGS: 157 16:47:42 -493.132871 43.687310 BFGS: 158 16:47:42 -494.940091 43.297189 BFGS: 159 16:47:43 -496.729038 42.910295 BFGS: 160 16:47:44 -498.498868 42.526263 BFGS: 161 16:47:44 -500.249759 42.145184 BFGS: 162 16:47:45 -501.981733 41.767067 BFGS: 163 16:47:46 -503.694854 41.391931 BFGS: 164 16:47:47 -505.389735 41.027602 BFGS: 165 16:47:47 -507.061497 40.659072 BFGS: 166 16:47:48 -508.716635 40.304552 BFGS: 167 16:47:49 -510.352937 39.941610 BFGS: 168 16:47:49 -511.971722 39.582084 BFGS: 169 16:47:50 -513.572160 39.225532 BFGS: 170 16:47:50 -515.154665 38.885677 BFGS: 171 16:47:51 -516.719457 38.533194 BFGS: 172 16:47:52 -518.267489 38.184646 BFGS: 173 16:47:52 -519.797292 37.839209 BFGS: 174 16:47:53 -521.309260 37.496946 BFGS: 175 16:47:54 -522.803503 37.157796 BFGS: 176 16:47:54 -524.280180 36.821731 BFGS: 177 16:47:55 -525.739443 36.488723 BFGS: 178 16:47:56 -527.181449 36.158749 BFGS: 179 16:47:57 -528.606353 35.831788 BFGS: 180 16:47:57 -530.014314 35.507820 BFGS: 181 16:47:58 -531.405489 35.186826 BFGS: 182 16:47:59 -532.780039 34.868788 BFGS: 183 16:47:59 -534.138125 34.553687 BFGS: 184 16:48:00 -535.479954 34.240038 BFGS: 185 16:48:01 -536.806848 33.930965 BFGS: 186 16:48:01 -538.116401 33.624224 BFGS: 187 16:48:02 -539.410161 33.320475 BFGS: 188 16:48:03 -540.688155 33.019615 BFGS: 189 16:48:03 -541.950606 32.721637 BFGS: 190 16:48:04 -543.197901 32.427515 BFGS: 191 16:48:05 -544.428588 32.135206 BFGS: 192 16:48:05 -545.645005 31.846027 BFGS: 193 16:48:06 -546.846647 31.559595 BFGS: 194 16:48:07 -548.033895 31.275898 BFGS: 195 16:48:07 -549.207872 30.994768 BFGS: 196 16:48:08 -550.366403 30.715906 BFGS: 197 16:48:09 -551.510891 30.439895 BFGS: 198 16:48:09 -552.641414 30.166628 BFGS: 199 16:48:10 -553.758206 29.896081 BFGS: 200 16:48:11 -554.861475 29.628219 BFGS: 201 16:48:11 -555.951430 29.363010 BFGS: 202 16:48:12 -557.028275 29.100420 BFGS: 203 16:48:13 -558.092213 28.840419 BFGS: 204 16:48:13 -559.143448 28.582976 BFGS: 205 16:48:14 -560.182179 28.328060 BFGS: 206 16:48:15 -561.210467 28.080289 BFGS: 207 16:48:15 -562.217840 27.831839 BFGS: 208 16:48:16 -563.216971 27.587261 BFGS: 209 16:48:17 -564.204677 27.344649 BFGS: 210 16:48:17 -565.181384 27.104174 BFGS: 211 16:48:18 -566.147187 26.865811 BFGS: 212 16:48:19 -567.102228 26.629555 BFGS: 213 16:48:19 -568.046662 26.395405 BFGS: 214 16:48:20 -568.980649 26.163355 BFGS: 215 16:48:21 -569.904356 25.933399 BFGS: 216 16:48:21 -570.817957 25.705528 BFGS: 217 16:48:22 -571.721625 25.479730 BFGS: 218 16:48:23 -572.615541 25.255991 BFGS: 219 16:48:23 -573.500028 25.034626 BFGS: 220 16:48:24 -574.374768 24.815358 BFGS: 221 16:48:25 -575.240326 24.598027 BFGS: 222 16:48:25 -576.096889 24.382628 BFGS: 223 16:48:26 -576.944643 24.169155 BFGS: 224 16:48:27 -577.783774 23.957592 BFGS: 225 16:48:27 -578.614465 23.747924 BFGS: 226 16:48:28 -579.436902 23.540131 BFGS: 227 16:48:28 -580.251430 23.331535 BFGS: 228 16:48:29 -581.058668 23.127644 BFGS: 229 16:48:30 -581.857537 22.925185 BFGS: 230 16:48:30 -582.648895 22.729211 BFGS: 231 16:48:31 -583.433035 22.529972 BFGS: 232 16:48:32 -584.210148 22.332644 BFGS: 233 16:48:32 -584.980225 22.137066 BFGS: 234 16:48:33 -585.743465 21.943213 BFGS: 235 16:48:33 -586.500054 21.751052 BFGS: 236 16:48:34 -587.250173 21.560553 BFGS: 237 16:48:35 -587.994003 21.371683 BFGS: 238 16:48:35 -588.731723 21.184412 BFGS: 239 16:48:36 -589.463509 20.998709 BFGS: 240 16:48:36 -590.189534 20.814545 BFGS: 241 16:48:37 -590.910182 20.641040 BFGS: 242 16:48:38 -591.624982 20.458984 BFGS: 243 16:48:38 -592.335221 20.278929 BFGS: 244 16:48:39 -593.040382 20.100871 BFGS: 245 16:48:39 -593.740107 19.923691 BFGS: 246 16:48:40 -594.435443 19.748128 BFGS: 247 16:48:41 -595.126218 19.573921 BFGS: 248 16:48:41 -595.812583 19.401036 BFGS: 249 16:48:42 -596.494685 19.229437 BFGS: 250 16:48:42 -597.172671 19.059094 BFGS: 251 16:48:43 -597.846687 18.889978 BFGS: 252 16:48:44 -598.516880 18.722060 BFGS: 253 16:48:44 -599.183391 18.555316 BFGS: 254 16:48:45 -599.846362 18.389717 BFGS: 255 16:48:45 -600.505934 18.225240 BFGS: 256 16:48:46 -601.162243 18.061858 BFGS: 257 16:48:47 -601.815425 17.899548 BFGS: 258 16:48:47 -602.465610 17.738284 BFGS: 259 16:48:48 -603.113578 17.578043 BFGS: 260 16:48:48 -603.757471 17.419064 BFGS: 261 16:48:49 -604.399621 17.261354 BFGS: 262 16:48:50 -605.039919 17.101361 BFGS: 263 16:48:50 -605.680630 16.945567 BFGS: 264 16:48:51 -606.318242 16.806422 BFGS: 265 16:48:52 -606.953936 16.650664 BFGS: 266 16:48:52 -607.588294 16.496224 BFGS: 267 16:48:53 -608.220921 16.342707 BFGS: 268 16:48:53 -608.851886 16.190052 BFGS: 269 16:48:54 -609.481289 16.038227 BFGS: 270 16:48:55 -610.109226 15.887202 BFGS: 271 16:48:55 -610.735787 15.736949 BFGS: 272 16:48:56 -611.361102 15.600554 BFGS: 273 16:48:56 -611.985647 15.450800 BFGS: 274 16:48:57 -612.609346 15.302089 BFGS: 275 16:48:58 -613.231953 15.154157 BFGS: 276 16:48:58 -613.853512 15.006949 BFGS: 277 16:48:59 -614.474093 14.860434 BFGS: 278 16:48:59 -615.093768 14.714585 BFGS: 279 16:49:00 -615.712604 14.569377 BFGS: 280 16:49:01 -616.330665 14.424790 BFGS: 281 16:49:01 -616.948419 14.273776 BFGS: 282 16:49:02 -617.567226 14.131088 BFGS: 283 16:49:02 -618.184331 13.996064 BFGS: 284 16:49:03 -618.800881 13.853154 BFGS: 285 16:49:04 -619.417162 13.708643 BFGS: 286 16:49:04 -620.033720 13.566769 BFGS: 287 16:49:05 -620.649664 13.425493 BFGS: 288 16:49:05 -621.265107 13.284819 BFGS: 289 16:49:06 -621.880124 13.144731 BFGS: 290 16:49:07 -622.494775 13.005210 BFGS: 291 16:49:07 -623.109116 12.866236 BFGS: 292 16:49:08 -623.723197 12.727791 BFGS: 293 16:49:09 -624.337064 12.589856 BFGS: 294 16:49:09 -624.950760 12.452416 BFGS: 295 16:49:10 -625.564325 12.315457 BFGS: 296 16:49:10 -626.177795 12.178964 BFGS: 297 16:49:11 -626.791204 12.042927 BFGS: 298 16:49:12 -627.404585 11.907334 BFGS: 299 16:49:12 -628.017968 11.772197 BFGS: 300 16:49:13 -628.631129 11.637426 BFGS: 301 16:49:13 -629.244554 11.503177 BFGS: 302 16:49:14 -629.858108 11.369352 BFGS: 303 16:49:15 -630.472072 11.234206 BFGS: 304 16:49:15 -631.087655 11.101108 BFGS: 305 16:49:16 -631.702810 10.976436 BFGS: 306 16:49:16 -632.318017 10.903699 BFGS: 307 16:49:17 -632.933366 10.830961 BFGS: 308 16:49:18 -633.548883 10.758208 BFGS: 309 16:49:18 -634.164587 10.685431 BFGS: 310 16:49:19 -634.780492 10.612625 BFGS: 311 16:49:19 -635.396609 10.539782 BFGS: 312 16:49:20 -636.012953 10.466899 BFGS: 313 16:49:21 -636.629532 10.393969 BFGS: 314 16:49:21 -637.246358 10.320989 BFGS: 315 16:49:22 -637.863440 10.247954 BFGS: 316 16:49:22 -638.480787 10.174862 BFGS: 317 16:49:23 -639.098408 10.101709 BFGS: 318 16:49:24 -639.716311 10.028492 BFGS: 319 16:49:24 -640.334504 9.955210 BFGS: 320 16:49:25 -640.953037 9.881861 BFGS: 321 16:49:25 -641.572126 9.808729 BFGS: 322 16:49:26 -642.191685 9.735462 BFGS: 323 16:49:27 -642.811612 9.662125 BFGS: 324 16:49:27 -643.431890 9.588725 BFGS: 325 16:49:28 -644.052521 9.515263 BFGS: 326 16:49:29 -644.673506 9.441739 BFGS: 327 16:49:29 -645.294850 9.368151 BFGS: 328 16:49:30 -645.916556 9.294499 BFGS: 329 16:49:30 -646.538631 9.220783 BFGS: 330 16:49:31 -647.161077 9.147001 BFGS: 331 16:49:32 -647.783900 9.073155 BFGS: 332 16:49:32 -648.407104 8.999245 BFGS: 333 16:49:33 -649.030694 8.925271 BFGS: 334 16:49:33 -649.654674 8.851234 BFGS: 335 16:49:34 -650.279050 8.777134 BFGS: 336 16:49:35 -650.903825 8.702973 BFGS: 337 16:49:35 -651.529346 8.639157 BFGS: 338 16:49:36 -652.155385 8.564873 BFGS: 339 16:49:36 -652.781855 8.490535 BFGS: 340 16:49:37 -653.408752 8.416147 BFGS: 341 16:49:38 -654.036079 8.341710 BFGS: 342 16:49:38 -654.663840 8.267224 BFGS: 343 16:49:39 -655.292039 8.192690 BFGS: 344 16:49:39 -655.920767 8.122555 BFGS: 345 16:49:40 -656.550042 8.048083 BFGS: 346 16:49:41 -657.179956 7.973474 BFGS: 347 16:49:41 -657.810601 7.903591 BFGS: 348 16:49:42 -658.441296 7.829192 BFGS: 349 16:49:42 -659.072895 7.754536 BFGS: 350 16:49:43 -659.705061 7.679796 BFGS: 351 16:49:44 -660.337725 7.605010 BFGS: 352 16:49:44 -660.970876 7.530185 BFGS: 353 16:49:45 -661.604510 7.455325 BFGS: 354 16:49:45 -662.238631 7.380432 BFGS: 355 16:49:46 -662.873240 7.305506 BFGS: 356 16:49:47 -663.508338 7.230548 BFGS: 357 16:49:47 -664.143929 7.155559 BFGS: 358 16:49:48 -664.780028 7.085388 BFGS: 359 16:49:48 -665.416788 7.010651 BFGS: 360 16:49:49 -666.054796 6.935708 BFGS: 361 16:49:50 -666.694460 6.860565 BFGS: 362 16:49:50 -667.334187 6.785590 BFGS: 363 16:49:51 -667.974328 6.827326 BFGS: 364 16:49:51 -668.614960 6.949355 BFGS: 365 16:49:52 -669.256102 7.071247 BFGS: 366 16:49:53 -669.897759 7.192992 BFGS: 367 16:49:53 -670.539936 7.314586 BFGS: 368 16:49:54 -671.182634 7.436030 BFGS: 369 16:49:54 -671.825857 7.557321 BFGS: 370 16:49:55 -672.469606 7.678459 BFGS: 371 16:49:56 -673.113883 7.799444 BFGS: 372 16:49:56 -673.758692 7.920274 BFGS: 373 16:49:57 -674.404033 8.040949 BFGS: 374 16:49:58 -675.049910 8.161469 BFGS: 375 16:49:58 -675.696323 8.281832 BFGS: 376 16:49:59 -676.343276 8.402039 BFGS: 377 16:49:59 -676.990769 8.522088 BFGS: 378 16:50:00 -677.638805 8.641978 BFGS: 379 16:50:01 -678.287385 8.761709 BFGS: 380 16:50:01 -678.936512 8.881281 BFGS: 381 16:50:02 -679.586186 9.000691 BFGS: 382 16:50:02 -680.236410 9.119941 BFGS: 383 16:50:03 -680.887185 9.239028 BFGS: 384 16:50:04 -681.538512 9.357953 BFGS: 385 16:50:04 -682.190471 9.484202 BFGS: 386 16:50:05 -682.843269 9.601564 BFGS: 387 16:50:05 -683.496241 9.719733 BFGS: 388 16:50:06 -684.149676 9.837971 BFGS: 389 16:50:07 -684.803644 9.956097 BFGS: 390 16:50:07 -685.458164 10.074067 BFGS: 391 16:50:08 -686.113240 10.191870 BFGS: 392 16:50:08 -686.768875 10.309502 BFGS: 393 16:50:09 -687.425068 10.426962 BFGS: 394 16:50:10 -688.081822 10.544248 BFGS: 395 16:50:10 -688.739136 10.661358 BFGS: 396 16:50:11 -689.397012 10.778293 BFGS: 397 16:50:11 -690.055450 10.895050 BFGS: 398 16:50:12 -690.714450 11.011628 BFGS: 399 16:50:13 -691.374012 11.128025 BFGS: 400 16:50:13 -692.034138 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12.328812 BFGS: 693 16:53:33 -834.067355 12.336853 BFGS: 694 16:53:34 -834.191649 12.346541 BFGS: 695 16:53:36 -834.339388 12.357916 BFGS: 696 16:53:37 -834.512820 12.371007 BFGS: 697 16:53:39 -834.714147 12.385829 BFGS: 698 16:53:41 -834.945531 12.403021 BFGS: 699 16:53:42 -835.207356 12.420776 BFGS: 700 16:53:44 -835.503532 12.440390 BFGS: 701 16:53:47 -835.836004 12.461742 BFGS: 702 16:53:48 -836.201486 12.484416 BFGS: 703 16:53:50 -836.561795 12.505950 BFGS: 704 16:53:52 -836.919427 12.526498 BFGS: 705 16:53:53 -837.276581 12.553215 BFGS: 706 16:53:54 -837.631852 12.572078 BFGS: 707 16:53:56 -837.989186 12.653251 BFGS: 708 16:53:57 -838.342730 12.760903 BFGS: 709 16:53:58 -838.700003 12.862909 BFGS: 710 16:53:59 -839.060928 12.960443 BFGS: 711 16:53:59 -839.425482 13.054113 BFGS: 712 16:54:00 -839.793645 13.144309 BFGS: 713 16:54:01 -840.165392 13.231329 BFGS: 714 16:54:02 -840.540690 13.315416 BFGS: 715 16:54:03 -840.919497 13.396783 BFGS: 716 16:54:03 -841.301764 13.475618 BFGS: 717 16:54:04 -841.687441 13.552088 BFGS: 718 16:54:05 -842.076473 13.626344 BFGS: 719 16:54:06 -842.468806 13.698521 BFGS: 720 16:54:06 -842.864383 13.768740 BFGS: 721 16:54:07 -843.263148 13.837114 BFGS: 722 16:54:08 -843.665049 13.903740 BFGS: 723 16:54:09 -844.070049 13.968712 BFGS: 724 16:54:10 -844.477359 14.032588 BFGS: 725 16:54:11 -844.887800 14.094722 BFGS: 726 16:54:12 -845.301271 14.155354 BFGS: 727 16:54:13 -845.717702 14.214596 BFGS: 728 16:54:14 -846.137033 14.272525 BFGS: 729 16:54:15 -846.559212 14.329195 BFGS: 730 16:54:16 -846.984191 14.384659 BFGS: 731 16:54:17 -847.412047 14.438958 BFGS: 732 16:54:18 -847.839432 14.494310 BFGS: 733 16:54:19 -848.270303 14.547014 BFGS: 734 16:54:20 -848.704310 14.598236 BFGS: 735 16:54:21 -849.141439 14.644797 BFGS: 736 16:54:22 -849.578719 14.694090 BFGS: 737 16:54:23 -850.019201 14.742525 BFGS: 738 16:54:24 -850.462749 14.790063 BFGS: 739 16:54:25 -850.909247 14.836706 BFGS: 740 16:54:26 -851.358593 14.882464 BFGS: 741 16:54:27 -851.810803 14.927351 BFGS: 742 16:54:28 -852.264515 14.974409 BFGS: 743 16:54:29 -852.721404 15.018460 BFGS: 744 16:54:30 -853.181082 15.061053 BFGS: 745 16:54:31 -853.643397 15.102652 BFGS: 746 16:54:32 -854.108276 15.143399 BFGS: 747 16:54:33 -854.575670 15.183341 BFGS: 748 16:54:34 -855.045632 15.222497 BFGS: 749 16:54:35 -855.515033 15.263207 BFGS: 750 16:54:36 -855.987657 15.301660 BFGS: 751 16:54:37 -856.463172 15.338916 BFGS: 752 16:54:39 -856.941425 15.375285 BFGS: 753 16:54:40 -857.422326 15.410860 BFGS: 754 16:54:40 -857.905830 15.443726 BFGS: 755 16:54:41 -858.388025 15.480007 BFGS: 756 16:54:42 -858.873663 15.514063 BFGS: 757 16:54:43 -859.362369 15.546954 BFGS: 758 16:54:44 -859.853957 15.578981 BFGS: 759 16:54:44 -860.348310 15.610228 BFGS: 760 16:54:45 -860.845344 15.640719 BFGS: 761 16:54:46 -861.344989 15.670460 BFGS: 762 16:54:47 -861.847194 15.699450 BFGS: 763 16:54:48 -862.351914 15.727689 BFGS: 764 16:54:48 -862.859114 15.755175 BFGS: 765 16:54:49 -863.368765 15.781904 BFGS: 766 16:54:50 -863.880844 15.807875 BFGS: 767 16:54:51 -864.395332 15.833083 BFGS: 768 16:54:52 -864.912214 15.857525 BFGS: 769 16:54:53 -865.431479 15.881196 BFGS: 770 16:54:54 -865.953116 15.904091 BFGS: 771 16:54:55 -866.477118 15.926205 BFGS: 772 16:54:56 -867.003479 15.947532 BFGS: 773 16:54:57 -867.532193 15.968064 BFGS: 774 16:54:58 -868.063781 15.987796 BFGS: 775 16:54:59 -868.592149 16.008951 BFGS: 776 16:55:00 -869.124115 16.027884 BFGS: 777 16:55:02 -869.659255 16.045607 BFGS: 778 16:55:03 -870.197362 16.062385 BFGS: 779 16:55:04 -870.738298 16.078281 BFGS: 780 16:55:05 -871.281965 16.093303 BFGS: 781 16:55:07 -871.828282 16.107447 BFGS: 782 16:55:08 -872.377486 16.121046 BFGS: 783 16:55:09 -872.922422 16.136257 BFGS: 784 16:55:10 -873.471529 16.148607 BFGS: 785 16:55:12 -874.024181 16.159529 BFGS: 786 16:55:13 -874.580065 16.169386 BFGS: 787 16:55:15 -875.138979 16.178263 BFGS: 788 16:55:16 -875.703838 16.189588 BFGS: 789 16:55:18 -876.271378 16.197042 BFGS: 790 16:55:19 -876.841095 16.202796 BFGS: 791 16:55:21 -877.412892 16.207400 BFGS: 792 16:55:22 -877.986820 16.210976 BFGS: 793 16:55:23 -878.560880 16.214064 BFGS: 794 16:55:25 -879.137531 16.215857 BFGS: 795 16:55:26 -879.716655 16.216529 BFGS: 796 16:55:27 -880.298181 16.216110 BFGS: 797 16:55:29 -880.882058 16.214590 BFGS: 798 16:55:30 -881.468244 16.211950 BFGS: 799 16:55:31 -882.056701 16.208167 BFGS: 800 16:55:33 -882.647395 16.203218 BFGS: 801 16:55:34 -883.240294 16.197081 BFGS: 802 16:55:36 -883.835367 16.189729 BFGS: 803 16:55:37 -884.432714 16.181138 BFGS: 804 16:55:39 -885.031016 16.174710 BFGS: 805 16:55:41 -885.632133 16.164705 BFGS: 806 16:55:43 -886.235537 16.152779 BFGS: 807 16:55:44 -886.841065 16.139326 BFGS: 808 16:55:46 -887.448645 16.124428 BFGS: 809 16:55:47 -888.058228 16.108085 BFGS: 810 16:55:49 -888.670003 16.090275 BFGS: 811 16:55:50 -889.278085 16.073697 BFGS: 812 16:55:52 -889.889700 16.053861 BFGS: 813 16:55:53 -890.504174 16.032017 BFGS: 814 16:55:55 -891.118696 16.011612 BFGS: 815 16:55:56 -891.736565 15.987416 BFGS: 816 16:55:58 -892.357033 15.960985 BFGS: 817 16:56:00 -892.980040 15.932583 BFGS: 818 16:56:01 -893.600599 15.904520 BFGS: 819 16:56:02 -894.224442 15.873055 BFGS: 820 16:56:04 -894.850839 15.839377 BFGS: 821 16:56:05 -895.479407 15.803745 BFGS: 822 16:56:06 -896.109888 15.766190 BFGS: 823 16:56:07 -896.742076 15.726684 BFGS: 824 16:56:09 -897.375800 15.685186 BFGS: 825 16:56:10 -898.010911 15.641650 BFGS: 826 16:56:11 -898.647275 15.596025 BFGS: 827 16:56:12 -899.284771 15.548260 BFGS: 828 16:56:13 -899.923282 15.498301 BFGS: 829 16:56:15 -900.562698 15.446092 BFGS: 830 16:56:16 -901.203233 15.390376 BFGS: 831 16:56:17 -901.836808 15.337960 BFGS: 832 16:56:18 -902.473642 15.280204 BFGS: 833 16:56:19 -903.112463 15.219192 BFGS: 834 16:56:21 -903.752641 15.155385 BFGS: 835 16:56:22 -904.393763 15.088853 BFGS: 836 16:56:23 -905.035506 15.019564 BFGS: 837 16:56:24 -905.677604 14.947464 BFGS: 838 16:56:25 -906.319976 14.872484 BFGS: 839 16:56:27 -906.954451 14.797906 BFGS: 840 16:56:28 -907.591338 14.718469 BFGS: 841 16:56:29 -908.229429 14.635374 BFGS: 842 16:56:30 -908.868002 14.548867 BFGS: 843 16:56:31 -909.506536 14.458959 BFGS: 844 16:56:31 -910.144617 14.365597 BFGS: 845 16:56:32 -910.781899 14.268704 BFGS: 846 16:56:33 -911.418081 14.168194 BFGS: 847 16:56:34 -912.052888 14.063972 BFGS: 848 16:56:35 -912.686065 13.955935 BFGS: 849 16:56:36 -913.317367 13.843976 BFGS: 850 16:56:37 -913.946551 13.727980 BFGS: 851 16:56:38 -914.573378 13.607826 BFGS: 852 16:56:40 -915.197603 13.483387 BFGS: 853 16:56:41 -915.818977 13.354530 BFGS: 854 16:56:41 -916.437324 13.221114 BFGS: 855 16:56:43 -917.051337 13.083804 BFGS: 856 16:56:44 -917.662166 12.940892 BFGS: 857 16:56:46 -918.269562 12.787383 BFGS: 858 16:56:47 -918.868185 12.640819 BFGS: 859 16:56:48 -919.464752 12.484482 BFGS: 860 16:56:50 -920.057487 12.321425 BFGS: 861 16:56:51 -920.645560 12.152273 BFGS: 862 16:56:52 -921.228413 11.977036 BFGS: 863 16:56:54 -921.805575 11.795564 BFGS: 864 16:56:55 -922.376711 11.607647 BFGS: 865 16:56:57 -922.939826 11.415830 BFGS: 866 16:56:58 -923.492389 11.219161 BFGS: 867 16:56:59 -924.040060 11.012408 BFGS: 868 16:56:59 -924.581113 10.797270 BFGS: 869 16:57:00 -925.114517 10.573995 BFGS: 870 16:57:02 -925.639891 10.339743 BFGS: 871 16:57:03 -926.153503 10.105190 BFGS: 872 16:57:03 -926.659018 9.858085 BFGS: 873 16:57:04 -927.155633 9.604561 BFGS: 874 16:57:06 -927.643192 9.339174 BFGS: 875 16:57:07 -928.118684 9.066482 BFGS: 876 16:57:08 -928.586545 8.775518 BFGS: 877 16:57:10 -929.038620 8.473199 BFGS: 878 16:57:11 -929.475290 8.159107 BFGS: 879 16:57:12 -929.896516 7.832297 BFGS: 880 16:57:13 -930.301926 7.491668 BFGS: 881 16:57:15 -930.690912 7.136006 BFGS: 882 16:57:17 -931.062699 6.771438 BFGS: 883 16:57:18 -931.416380 6.698322 BFGS: 884 16:57:19 -931.751312 6.609602 BFGS: 885 16:57:21 -932.062822 6.498150 BFGS: 886 16:57:22 -932.354875 6.369266 BFGS: 887 16:57:24 -932.622764 6.208525 BFGS: 888 16:57:26 -932.868177 6.021740 BFGS: 889 16:57:27 -933.088552 5.795844 BFGS: 890 16:57:29 -933.281750 5.513905 BFGS: 891 16:57:30 -933.446026 5.145097 BFGS: 892 16:57:32 -933.581098 4.612172 BFGS: 893 16:57:34 -933.676439 3.927812 BFGS: 894 16:57:35 -933.769421 3.208146 BFGS: 895 16:57:37 -933.876505 2.477859 BFGS: 896 16:57:38 -933.990122 1.754394 BFGS: 897 16:57:40 -934.093868 1.091049 BFGS: 898 16:57:42 -934.171263 0.741691 BFGS: 899 16:57:43 -934.226456 0.552896 BFGS: 900 16:57:45 -934.260185 0.400861 BFGS: 901 16:57:46 -934.272527 0.462716 BFGS: 902 16:57:47 -934.273690 0.382712 BFGS: 903 16:57:49 -934.275587 0.076682 BFGS: 904 16:57:50 -934.275820 0.051041 BFGS: 905 16:57:51 -934.275911 0.030836 BFGS: 906 16:57:53 -934.275925 0.007539 BFGS: 907 16:57:54 -934.275927 0.000912 BFGS: 908 16:57:55 -934.275927 0.000271 BFGS: 909 16:57:57 -934.275927 0.000067 BFGS: 910 16:57:58 -934.275927 0.000015 BFGS: 911 16:58:00 -934.275927 0.000004 BFGS: 912 16:58:01 -934.275927 0.000001 BFGS: 913 16:58:03 -934.275927 0.000000 BFGS: 914 16:58:04 -934.275927 0.000000 BFGS: 915 16:58:06 -934.275927 0.000000 BFGS: 916 16:58:08 -934.275927 0.000000 Minimization converged after 916 steps. Maximum force component: 6.220115280867081e-09 eV/Angstrom Maximum stress component: 2.05431994904301e-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 = [[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] [3.50971127e-01 0.00000000e+00 0.00000000e+00] [6.49028873e-01 0.00000000e+00 0.00000000e+00] [8.99028873e-01 2.50000000e-01 2.50000000e-01] [6.00971127e-01 2.50000000e-01 2.50000000e-01] [3.50971127e-01 5.00000000e-01 5.00000000e-01] [6.49028873e-01 5.00000000e-01 5.00000000e-01] [8.99028873e-01 7.50000000e-01 7.50000000e-01] [6.00971127e-01 7.50000000e-01 7.50000000e-01] [8.50971127e-01 0.00000000e+00 5.00000000e-01] [1.49028873e-01 0.00000000e+00 5.00000000e-01] [3.99028873e-01 2.50000000e-01 7.50000000e-01] [1.00971127e-01 2.50000000e-01 7.50000000e-01] [8.50971127e-01 5.00000000e-01 0.00000000e+00] [1.49028873e-01 5.00000000e-01 0.00000000e+00] [3.99028873e-01 7.50000000e-01 2.50000000e-01] [1.00971127e-01 7.50000000e-01 2.50000000e-01] [8.51261035e-32 1.88191331e-01 0.00000000e+00] [8.51261035e-32 8.11808669e-01 0.00000000e+00] [2.50000000e-01 6.18086695e-02 2.50000000e-01] [2.50000000e-01 4.38191331e-01 2.50000000e-01] [8.51261035e-32 6.88191331e-01 5.00000000e-01] [8.51261035e-32 3.11808669e-01 5.00000000e-01] [2.50000000e-01 5.61808669e-01 7.50000000e-01] [2.50000000e-01 9.38191331e-01 7.50000000e-01] [5.00000000e-01 1.88191331e-01 5.00000000e-01] [5.00000000e-01 8.11808669e-01 5.00000000e-01] [7.50000000e-01 6.18086695e-02 7.50000000e-01] [7.50000000e-01 4.38191331e-01 7.50000000e-01] [5.00000000e-01 6.88191331e-01 0.00000000e+00] [5.00000000e-01 3.11808669e-01 0.00000000e+00] [7.50000000e-01 5.61808669e-01 2.50000000e-01] [7.50000000e-01 9.38191331e-01 2.50000000e-01]] cellpar = Cell([4.402703205376256, 25.282123180347224, 2.025606605875105]) forces = [[ 2.08387226e-28 0.00000000e+00 -1.27833749e-29] [-1.35451697e-28 -6.98042750e-29 -9.58753116e-30] [-2.77849635e-29 0.00000000e+00 1.27833749e-29] [ 9.72473722e-29 1.99440786e-29 -2.07729842e-29] [-1.11139854e-28 5.98322357e-29 0.00000000e+00] [ 0.00000000e+00 -1.99440786e-29 1.27833749e-29] [ 0.00000000e+00 1.99440786e-29 -1.02266999e-28] [ 0.00000000e+00 4.98601964e-30 6.55147963e-29] [-1.11139854e-28 7.97763143e-29 1.59792186e-30] [-8.68280109e-30 -9.97203929e-30 -6.39168744e-30] [-1.11139854e-28 9.97203929e-29 0.00000000e+00] [ 0.00000000e+00 -3.49021375e-29 1.27833749e-29] [ 2.77849635e-29 -1.99440786e-29 9.58753116e-29] [ 5.55699270e-29 -1.99440786e-29 8.94836242e-29] [ 2.22279708e-28 3.98881572e-29 2.55667498e-29] [ 8.33548905e-29 2.99161179e-29 7.67002493e-29] [-2.54668313e-09 -1.99440786e-29 -1.27833749e-29] [ 2.54668313e-09 0.00000000e+00 -3.83501247e-29] [ 2.54668313e-09 3.98881572e-29 9.58753116e-30] [-2.54668313e-09 1.99440786e-29 1.59792186e-30] [-2.54668313e-09 0.00000000e+00 1.27833749e-29] [ 2.54668313e-09 3.98881572e-29 5.11334995e-29] [ 2.54668313e-09 0.00000000e+00 0.00000000e+00] [-2.54668313e-09 -7.97763143e-29 -5.11334995e-29] [-2.54668313e-09 -3.98881572e-29 -1.27833749e-29] [ 2.54668313e-09 -1.99440786e-29 -5.11334995e-29] [ 2.54668313e-09 1.49580589e-29 1.27833749e-29] [-2.54668313e-09 -9.97203929e-30 -1.27833749e-29] [-2.54668313e-09 3.98881572e-29 0.00000000e+00] [ 2.54668313e-09 7.97763143e-29 3.83501247e-29] [ 2.54668313e-09 0.00000000e+00 -1.27833749e-29] [-2.54668313e-09 -7.97763143e-29 -3.83501247e-29] [ 5.20968065e-30 -6.22011528e-09 3.99480465e-30] [-2.60484033e-30 6.22011528e-09 1.59792186e-30] [ 1.21559215e-29 6.22011528e-09 4.79376558e-30] [ 1.21559215e-29 -6.22011528e-09 0.00000000e+00] [-1.73656022e-30 -6.22011528e-09 7.98960930e-31] [-5.20968065e-30 6.22011528e-09 -3.99480465e-30] [-1.73656022e-30 6.22011528e-09 -2.39688279e-30] [-1.73656022e-30 -6.22011528e-09 -2.39688279e-30] [-1.21559215e-29 -6.22011528e-09 3.19584372e-30] [-1.21559215e-29 6.22011528e-09 0.00000000e+00] [-5.20968065e-30 6.22011528e-09 -3.99480465e-30] [ 2.60484033e-30 -6.22011528e-09 -4.79376558e-30] [ 1.73656022e-30 -6.22011528e-09 2.79636326e-30] [ 1.73656022e-30 6.22011528e-09 3.79506442e-30] [ 1.73656022e-30 6.22011528e-09 -3.99480465e-30] [ 5.20968065e-30 -6.22011528e-09 -2.39688279e-30]] stress = [-1.97646296e-10 -6.94449400e-11 -2.05431995e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.464081805183906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0