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 14:17:39 592.651748 245.703533 BFGS: 1 14:17:39 382.845747 165.844040 BFGS: 2 14:17:39 244.249895 160.488425 BFGS: 3 14:17:39 223.144260 157.753640 BFGS: 4 14:17:39 204.012586 155.080630 BFGS: 5 14:17:40 185.514577 152.454967 BFGS: 6 14:17:40 167.418295 149.873529 BFGS: 7 14:17:40 149.667240 147.334922 BFGS: 8 14:17:40 132.235896 144.839416 BFGS: 9 14:17:41 115.097900 142.383263 BFGS: 10 14:17:41 98.244590 139.966821 BFGS: 11 14:17:41 81.653410 137.589167 BFGS: 12 14:17:41 65.305273 135.249393 BFGS: 13 14:17:42 49.182896 132.946627 BFGS: 14 14:17:42 34.552334 130.862465 BFGS: 15 14:17:43 21.373083 128.991349 BFGS: 16 14:17:43 9.389244 127.296657 BFGS: 17 14:17:44 -1.583542 125.748511 BFGS: 18 14:17:44 -11.652446 124.345460 BFGS: 19 14:17:44 -20.988163 123.045643 BFGS: 20 14:17:45 -29.688160 121.840290 BFGS: 21 14:17:45 -37.836225 120.721364 BFGS: 22 14:17:46 -45.501792 119.669276 BFGS: 23 14:17:46 -52.744852 118.695837 BFGS: 24 14:17:46 -59.618332 117.755681 BFGS: 25 14:17:47 -66.163483 116.869193 BFGS: 26 14:17:47 -72.421270 116.021916 BFGS: 27 14:17:48 -78.422535 115.211846 BFGS: 28 14:17:48 -84.197067 114.433354 BFGS: 29 14:17:48 -89.770847 113.682010 BFGS: 30 14:17:49 -95.166804 112.954014 BFGS: 31 14:17:49 -100.405308 112.246003 BFGS: 32 14:17:49 -105.504558 111.554968 BFGS: 33 14:17:50 -110.480899 110.878195 BFGS: 34 14:17:50 -115.349085 110.213231 BFGS: 35 14:17:51 -120.123096 109.545171 BFGS: 36 14:17:51 -124.788956 108.906054 BFGS: 37 14:17:52 -129.387491 108.268111 BFGS: 38 14:17:52 -133.926892 107.633000 BFGS: 39 14:17:52 -138.416441 106.999392 BFGS: 40 14:17:53 -142.853416 106.369494 BFGS: 41 14:17:53 -147.257581 105.738468 BFGS: 42 14:17:54 -151.635663 105.105827 BFGS: 43 14:17:54 -155.994227 104.470667 BFGS: 44 14:17:54 -160.339474 103.832762 BFGS: 45 14:17:55 -164.683895 103.188595 BFGS: 46 14:17:55 -169.023261 102.540946 BFGS: 47 14:17:56 -173.364029 101.887638 BFGS: 48 14:17:56 -177.700679 101.238100 BFGS: 49 14:17:56 -182.057907 100.566419 BFGS: 50 14:17:57 -186.424011 99.893192 BFGS: 51 14:17:57 -190.806708 99.212978 BFGS: 52 14:17:58 -195.113589 98.539496 BFGS: 53 14:17:58 -199.336917 97.874242 BFGS: 54 14:17:59 -203.482773 97.216768 BFGS: 55 14:17:59 -207.556996 96.566635 BFGS: 56 14:17:59 -211.565070 95.923389 BFGS: 57 14:18:00 -215.512075 95.286570 BFGS: 58 14:18:00 -219.402680 94.655717 BFGS: 59 14:18:01 -223.241148 94.030387 BFGS: 60 14:18:01 -227.031353 93.410153 BFGS: 61 14:18:01 -230.776806 92.794614 BFGS: 62 14:18:02 -234.480678 92.183396 BFGS: 63 14:18:02 -238.145831 91.576151 BFGS: 64 14:18:03 -241.774842 90.972561 BFGS: 65 14:18:03 -245.370029 90.372336 BFGS: 66 14:18:03 -248.934104 89.775388 BFGS: 67 14:18:04 -252.455714 89.183226 BFGS: 68 14:18:04 -255.953095 88.594441 BFGS: 69 14:18:05 -259.425508 88.007637 BFGS: 70 14:18:05 -262.873787 87.422667 BFGS: 71 14:18:05 -266.298848 86.839474 BFGS: 72 14:18:05 -269.701715 86.258002 BFGS: 73 14:18:06 -273.077094 85.679266 BFGS: 74 14:18:06 -276.433996 85.102994 BFGS: 75 14:18:06 -279.764607 84.529549 BFGS: 76 14:18:07 -283.078080 83.957315 BFGS: 77 14:18:07 -286.373874 83.385962 BFGS: 78 14:18:07 -289.652175 82.815590 BFGS: 79 14:18:08 -292.913198 82.246271 BFGS: 80 14:18:08 -296.157161 81.678054 BFGS: 81 14:18:08 -299.384715 81.110895 BFGS: 82 14:18:09 -302.601729 80.546146 BFGS: 83 14:18:09 -305.796238 79.980088 BFGS: 84 14:18:09 -308.973488 79.415724 BFGS: 85 14:18:10 -312.133785 78.852924 BFGS: 86 14:18:10 -315.277444 78.291628 BFGS: 87 14:18:11 -318.404704 77.731792 BFGS: 88 14:18:11 -321.515751 77.173384 BFGS: 89 14:18:11 -324.610745 76.616562 BFGS: 90 14:18:12 -327.683645 76.063018 BFGS: 91 14:18:12 -330.742375 75.510808 BFGS: 92 14:18:13 -333.785876 74.959567 BFGS: 93 14:18:13 -336.814067 74.409452 BFGS: 94 14:18:13 -339.826814 73.860552 BFGS: 95 14:18:14 -342.823993 73.312941 BFGS: 96 14:18:14 -345.805485 72.766680 BFGS: 97 14:18:15 -348.771174 72.221826 BFGS: 98 14:18:15 -351.720945 71.678429 BFGS: 99 14:18:15 -354.654682 71.136537 BFGS: 100 14:18:16 -357.572267 70.596196 BFGS: 101 14:18:16 -360.473582 70.057449 BFGS: 102 14:18:17 -363.358506 69.520340 BFGS: 103 14:18:17 -366.227001 68.985067 BFGS: 104 14:18:17 -369.075261 68.453072 BFGS: 105 14:18:18 -371.907554 67.922547 BFGS: 106 14:18:18 -374.723304 67.393495 BFGS: 107 14:18:18 -377.522719 66.866882 BFGS: 108 14:18:19 -380.300817 66.342200 BFGS: 109 14:18:19 -383.062932 65.819468 BFGS: 110 14:18:20 -385.808072 65.298412 BFGS: 111 14:18:20 -388.536558 64.779795 BFGS: 112 14:18:20 -391.234362 64.266088 BFGS: 113 14:18:21 -393.917745 63.754724 BFGS: 114 14:18:21 -396.584897 63.245536 BFGS: 115 14:18:21 -399.230700 62.737946 BFGS: 116 14:18:22 -401.860854 62.232428 BFGS: 117 14:18:22 -404.473693 61.730120 BFGS: 118 14:18:22 -407.066213 61.227886 BFGS: 119 14:18:23 -409.642416 60.728237 BFGS: 120 14:18:23 -412.200540 60.230535 BFGS: 121 14:18:24 -414.740529 59.734956 BFGS: 122 14:18:24 -417.262126 59.241560 BFGS: 123 14:18:25 -419.765147 58.750421 BFGS: 124 14:18:25 -422.249424 58.261604 BFGS: 125 14:18:25 -424.714811 57.775168 BFGS: 126 14:18:26 -427.161176 57.291165 BFGS: 127 14:18:26 -429.588402 56.809644 BFGS: 128 14:18:26 -431.996578 56.329929 BFGS: 129 14:18:27 -434.389691 55.854266 BFGS: 130 14:18:27 -436.758190 55.379361 BFGS: 131 14:18:27 -439.107370 54.907648 BFGS: 132 14:18:28 -441.436439 54.438745 BFGS: 133 14:18:28 -443.745569 53.972716 BFGS: 134 14:18:29 -446.034749 53.509552 BFGS: 135 14:18:29 -448.303987 53.049254 BFGS: 136 14:18:29 -450.553278 52.591826 BFGS: 137 14:18:30 -452.782847 52.138889 BFGS: 138 14:18:30 -454.988221 51.688655 BFGS: 139 14:18:30 -457.174693 51.241350 BFGS: 140 14:18:31 -459.341322 50.796665 BFGS: 141 14:18:31 -461.488224 50.354739 BFGS: 142 14:18:31 -463.615335 49.915611 BFGS: 143 14:18:32 -465.722632 49.479324 BFGS: 144 14:18:32 -467.810093 49.045908 BFGS: 145 14:18:32 -469.877706 48.615391 BFGS: 146 14:18:33 -471.925466 48.187797 BFGS: 147 14:18:33 -473.953376 47.763147 BFGS: 148 14:18:34 -475.961447 47.341458 BFGS: 149 14:18:34 -477.949695 46.922746 BFGS: 150 14:18:34 -479.918307 46.507118 BFGS: 151 14:18:34 -481.864081 46.095359 BFGS: 152 14:18:35 -483.790845 45.686678 BFGS: 153 14:18:35 -485.698069 45.280870 BFGS: 154 14:18:35 -487.585844 44.878002 BFGS: 155 14:18:36 -489.454172 44.478090 BFGS: 156 14:18:36 -491.303087 44.081157 BFGS: 157 14:18:36 -493.132871 43.687310 BFGS: 158 14:18:37 -494.940091 43.297189 BFGS: 159 14:18:37 -496.729038 42.910295 BFGS: 160 14:18:37 -498.498868 42.526263 BFGS: 161 14:18:38 -500.249759 42.145184 BFGS: 162 14:18:38 -501.981733 41.767067 BFGS: 163 14:18:38 -503.694854 41.391931 BFGS: 164 14:18:39 -505.389735 41.027602 BFGS: 165 14:18:39 -507.061497 40.659072 BFGS: 166 14:18:39 -508.716635 40.304552 BFGS: 167 14:18:40 -510.352937 39.941610 BFGS: 168 14:18:40 -511.971722 39.582084 BFGS: 169 14:18:40 -513.572160 39.225532 BFGS: 170 14:18:41 -515.154665 38.885677 BFGS: 171 14:18:41 -516.719457 38.533194 BFGS: 172 14:18:41 -518.267489 38.184646 BFGS: 173 14:18:42 -519.797292 37.839209 BFGS: 174 14:18:42 -521.309260 37.496946 BFGS: 175 14:18:42 -522.803503 37.157796 BFGS: 176 14:18:43 -524.280180 36.821731 BFGS: 177 14:18:43 -525.739443 36.488723 BFGS: 178 14:18:43 -527.181449 36.158749 BFGS: 179 14:18:44 -528.606353 35.831788 BFGS: 180 14:18:44 -530.014314 35.507820 BFGS: 181 14:18:44 -531.405489 35.186826 BFGS: 182 14:18:45 -532.780039 34.868788 BFGS: 183 14:18:45 -534.138125 34.553687 BFGS: 184 14:18:45 -535.479954 34.240038 BFGS: 185 14:18:46 -536.806848 33.930965 BFGS: 186 14:18:46 -538.116401 33.624224 BFGS: 187 14:18:46 -539.410161 33.320475 BFGS: 188 14:18:46 -540.688155 33.019615 BFGS: 189 14:18:46 -541.950606 32.721637 BFGS: 190 14:18:46 -543.197901 32.427515 BFGS: 191 14:18:47 -544.428588 32.135206 BFGS: 192 14:18:47 -545.645005 31.846027 BFGS: 193 14:18:47 -546.846647 31.559595 BFGS: 194 14:18:47 -548.033895 31.275898 BFGS: 195 14:18:47 -549.207872 30.994768 BFGS: 196 14:18:47 -550.366403 30.715906 BFGS: 197 14:18:48 -551.510891 30.439895 BFGS: 198 14:18:48 -552.641414 30.166628 BFGS: 199 14:18:48 -553.758206 29.896081 BFGS: 200 14:18:49 -554.861475 29.628219 BFGS: 201 14:18:49 -555.951430 29.363010 BFGS: 202 14:18:49 -557.028275 29.100420 BFGS: 203 14:18:50 -558.092213 28.840419 BFGS: 204 14:18:50 -559.143448 28.582976 BFGS: 205 14:18:50 -560.182179 28.328060 BFGS: 206 14:18:51 -561.210467 28.080289 BFGS: 207 14:18:51 -562.217840 27.831839 BFGS: 208 14:18:51 -563.216971 27.587261 BFGS: 209 14:18:52 -564.204677 27.344649 BFGS: 210 14:18:52 -565.181384 27.104174 BFGS: 211 14:18:52 -566.147187 26.865811 BFGS: 212 14:18:52 -567.102228 26.629555 BFGS: 213 14:18:53 -568.046662 26.395405 BFGS: 214 14:18:53 -568.980649 26.163355 BFGS: 215 14:18:53 -569.904356 25.933399 BFGS: 216 14:18:54 -570.817957 25.705528 BFGS: 217 14:18:54 -571.721625 25.479730 BFGS: 218 14:18:54 -572.615541 25.255991 BFGS: 219 14:18:54 -573.500028 25.034626 BFGS: 220 14:18:55 -574.374768 24.815358 BFGS: 221 14:18:55 -575.240326 24.598027 BFGS: 222 14:18:55 -576.096889 24.382628 BFGS: 223 14:18:56 -576.944643 24.169155 BFGS: 224 14:18:56 -577.783774 23.957592 BFGS: 225 14:18:56 -578.614465 23.747924 BFGS: 226 14:18:56 -579.436902 23.540131 BFGS: 227 14:18:57 -580.251430 23.331535 BFGS: 228 14:18:57 -581.058668 23.127644 BFGS: 229 14:18:57 -581.857537 22.925185 BFGS: 230 14:18:57 -582.648895 22.729211 BFGS: 231 14:18:58 -583.433035 22.529972 BFGS: 232 14:18:58 -584.210148 22.332644 BFGS: 233 14:18:58 -584.980225 22.137066 BFGS: 234 14:18:58 -585.743465 21.943213 BFGS: 235 14:18:59 -586.500054 21.751052 BFGS: 236 14:18:59 -587.250173 21.560553 BFGS: 237 14:18:59 -587.994003 21.371683 BFGS: 238 14:18:59 -588.731723 21.184412 BFGS: 239 14:19:00 -589.463509 20.998709 BFGS: 240 14:19:00 -590.189534 20.814545 BFGS: 241 14:19:00 -590.910182 20.641040 BFGS: 242 14:19:01 -591.624982 20.458984 BFGS: 243 14:19:01 -592.335221 20.278929 BFGS: 244 14:19:01 -593.040382 20.100871 BFGS: 245 14:19:01 -593.740107 19.923691 BFGS: 246 14:19:02 -594.435443 19.748128 BFGS: 247 14:19:02 -595.126218 19.573921 BFGS: 248 14:19:02 -595.812583 19.401036 BFGS: 249 14:19:03 -596.494685 19.229437 BFGS: 250 14:19:03 -597.172671 19.059094 BFGS: 251 14:19:03 -597.846687 18.889978 BFGS: 252 14:19:04 -598.516880 18.722060 BFGS: 253 14:19:04 -599.183391 18.555316 BFGS: 254 14:19:04 -599.846362 18.389717 BFGS: 255 14:19:04 -600.505934 18.225240 BFGS: 256 14:19:05 -601.162243 18.061858 BFGS: 257 14:19:05 -601.815425 17.899548 BFGS: 258 14:19:05 -602.465610 17.738284 BFGS: 259 14:19:06 -603.113578 17.578043 BFGS: 260 14:19:06 -603.757471 17.419064 BFGS: 261 14:19:06 -604.399621 17.261354 BFGS: 262 14:19:06 -605.039919 17.101361 BFGS: 263 14:19:06 -605.680630 16.945567 BFGS: 264 14:19:07 -606.318242 16.806422 BFGS: 265 14:19:07 -606.953936 16.650664 BFGS: 266 14:19:07 -607.588294 16.496224 BFGS: 267 14:19:07 -608.220921 16.342707 BFGS: 268 14:19:08 -608.851886 16.190052 BFGS: 269 14:19:08 -609.481289 16.038227 BFGS: 270 14:19:08 -610.109226 15.887202 BFGS: 271 14:19:09 -610.735787 15.736949 BFGS: 272 14:19:09 -611.361102 15.600554 BFGS: 273 14:19:09 -611.985647 15.450800 BFGS: 274 14:19:09 -612.609346 15.302089 BFGS: 275 14:19:10 -613.231953 15.154157 BFGS: 276 14:19:10 -613.853512 15.006949 BFGS: 277 14:19:10 -614.474093 14.860434 BFGS: 278 14:19:11 -615.093768 14.714585 BFGS: 279 14:19:11 -615.712604 14.569377 BFGS: 280 14:19:11 -616.330665 14.424790 BFGS: 281 14:19:11 -616.948419 14.273776 BFGS: 282 14:19:12 -617.567226 14.131088 BFGS: 283 14:19:12 -618.184331 13.996064 BFGS: 284 14:19:12 -618.800881 13.853154 BFGS: 285 14:19:13 -619.417162 13.708643 BFGS: 286 14:19:13 -620.033720 13.566769 BFGS: 287 14:19:13 -620.649664 13.425493 BFGS: 288 14:19:14 -621.265107 13.284819 BFGS: 289 14:19:14 -621.880124 13.144731 BFGS: 290 14:19:14 -622.494775 13.005210 BFGS: 291 14:19:15 -623.109116 12.866236 BFGS: 292 14:19:15 -623.723197 12.727791 BFGS: 293 14:19:15 -624.337064 12.589856 BFGS: 294 14:19:16 -624.950760 12.452416 BFGS: 295 14:19:16 -625.564325 12.315457 BFGS: 296 14:19:16 -626.177795 12.178964 BFGS: 297 14:19:17 -626.791204 12.042927 BFGS: 298 14:19:17 -627.404585 11.907334 BFGS: 299 14:19:17 -628.017968 11.772197 BFGS: 300 14:19:17 -628.631129 11.637426 BFGS: 301 14:19:18 -629.244554 11.503177 BFGS: 302 14:19:18 -629.858108 11.369352 BFGS: 303 14:19:18 -630.472072 11.234206 BFGS: 304 14:19:19 -631.087655 11.101108 BFGS: 305 14:19:19 -631.702810 10.976436 BFGS: 306 14:19:19 -632.318017 10.903699 BFGS: 307 14:19:20 -632.933366 10.830961 BFGS: 308 14:19:20 -633.548883 10.758208 BFGS: 309 14:19:20 -634.164587 10.685431 BFGS: 310 14:19:20 -634.780492 10.612625 BFGS: 311 14:19:20 -635.396609 10.539782 BFGS: 312 14:19:21 -636.012953 10.466899 BFGS: 313 14:19:21 -636.629532 10.393969 BFGS: 314 14:19:21 -637.246358 10.320989 BFGS: 315 14:19:21 -637.863440 10.247954 BFGS: 316 14:19:22 -638.480787 10.174862 BFGS: 317 14:19:22 -639.098408 10.101709 BFGS: 318 14:19:22 -639.716311 10.028492 BFGS: 319 14:19:22 -640.334504 9.955210 BFGS: 320 14:19:23 -640.953037 9.881861 BFGS: 321 14:19:23 -641.572126 9.808729 BFGS: 322 14:19:23 -642.191685 9.735462 BFGS: 323 14:19:23 -642.811612 9.662125 BFGS: 324 14:19:24 -643.431890 9.588725 BFGS: 325 14:19:24 -644.052521 9.515263 BFGS: 326 14:19:24 -644.673506 9.441739 BFGS: 327 14:19:24 -645.294850 9.368151 BFGS: 328 14:19:25 -645.916556 9.294499 BFGS: 329 14:19:25 -646.538631 9.220783 BFGS: 330 14:19:25 -647.161077 9.147001 BFGS: 331 14:19:25 -647.783900 9.073155 BFGS: 332 14:19:26 -648.407104 8.999245 BFGS: 333 14:19:26 -649.030694 8.925271 BFGS: 334 14:19:26 -649.654674 8.851234 BFGS: 335 14:19:27 -650.279050 8.777134 BFGS: 336 14:19:27 -650.903825 8.702973 BFGS: 337 14:19:27 -651.529346 8.639157 BFGS: 338 14:19:27 -652.155385 8.564873 BFGS: 339 14:19:28 -652.781855 8.490535 BFGS: 340 14:19:28 -653.408752 8.416147 BFGS: 341 14:19:28 -654.036079 8.341710 BFGS: 342 14:19:29 -654.663840 8.267224 BFGS: 343 14:19:29 -655.292039 8.192690 BFGS: 344 14:19:29 -655.920767 8.122555 BFGS: 345 14:19:29 -656.550042 8.048083 BFGS: 346 14:19:30 -657.179956 7.973474 BFGS: 347 14:19:30 -657.810601 7.903591 BFGS: 348 14:19:30 -658.441296 7.829192 BFGS: 349 14:19:31 -659.072895 7.754536 BFGS: 350 14:19:31 -659.705061 7.679796 BFGS: 351 14:19:31 -660.337725 7.605010 BFGS: 352 14:19:32 -660.970876 7.530185 BFGS: 353 14:19:32 -661.604510 7.455325 BFGS: 354 14:19:32 -662.238631 7.380432 BFGS: 355 14:19:32 -662.873240 7.305506 BFGS: 356 14:19:33 -663.508338 7.230548 BFGS: 357 14:19:33 -664.143929 7.155559 BFGS: 358 14:19:33 -664.780028 7.085388 BFGS: 359 14:19:33 -665.416788 7.010651 BFGS: 360 14:19:33 -666.054796 6.935708 BFGS: 361 14:19:34 -666.694460 6.860565 BFGS: 362 14:19:34 -667.334187 6.785590 BFGS: 363 14:19:34 -667.974328 6.827326 BFGS: 364 14:19:34 -668.614960 6.949355 BFGS: 365 14:19:35 -669.256102 7.071247 BFGS: 366 14:19:35 -669.897759 7.192992 BFGS: 367 14:19:35 -670.539936 7.314586 BFGS: 368 14:19:36 -671.182634 7.436030 BFGS: 369 14:19:36 -671.825857 7.557321 BFGS: 370 14:19:37 -672.469606 7.678459 BFGS: 371 14:19:37 -673.113883 7.799444 BFGS: 372 14:19:37 -673.758692 7.920274 BFGS: 373 14:19:37 -674.404033 8.040949 BFGS: 374 14:19:38 -675.049910 8.161469 BFGS: 375 14:19:38 -675.696323 8.281832 BFGS: 376 14:19:38 -676.343276 8.402039 BFGS: 377 14:19:39 -676.990769 8.522088 BFGS: 378 14:19:39 -677.638805 8.641978 BFGS: 379 14:19:39 -678.287385 8.761709 BFGS: 380 14:19:40 -678.936512 8.881281 BFGS: 381 14:19:40 -679.586186 9.000691 BFGS: 382 14:19:40 -680.236410 9.119941 BFGS: 383 14:19:40 -680.887185 9.239028 BFGS: 384 14:19:41 -681.538512 9.357953 BFGS: 385 14:19:41 -682.190471 9.484202 BFGS: 386 14:19:41 -682.843269 9.601564 BFGS: 387 14:19:42 -683.496241 9.719733 BFGS: 388 14:19:42 -684.149676 9.837971 BFGS: 389 14:19:42 -684.803644 9.956097 BFGS: 390 14:19:43 -685.458164 10.074067 BFGS: 391 14:19:43 -686.113240 10.191870 BFGS: 392 14:19:43 -686.768875 10.309502 BFGS: 393 14:19:44 -687.425068 10.426962 BFGS: 394 14:19:44 -688.081822 10.544248 BFGS: 395 14:19:44 -688.739136 10.661358 BFGS: 396 14:19:44 -689.397012 10.778293 BFGS: 397 14:19:45 -690.055450 10.895050 BFGS: 398 14:19:45 -690.714450 11.011628 BFGS: 399 14:19:45 -691.374012 11.128025 BFGS: 400 14:19:45 -692.034138 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12.328812 BFGS: 693 14:21:08 -834.067355 12.336853 BFGS: 694 14:21:08 -834.191649 12.346541 BFGS: 695 14:21:08 -834.339388 12.357916 BFGS: 696 14:21:09 -834.512820 12.371007 BFGS: 697 14:21:09 -834.714147 12.385829 BFGS: 698 14:21:09 -834.945531 12.403021 BFGS: 699 14:21:10 -835.207356 12.420776 BFGS: 700 14:21:10 -835.503532 12.440390 BFGS: 701 14:21:11 -835.836004 12.461742 BFGS: 702 14:21:11 -836.201486 12.484416 BFGS: 703 14:21:11 -836.561795 12.505950 BFGS: 704 14:21:12 -836.919427 12.526498 BFGS: 705 14:21:12 -837.276581 12.553215 BFGS: 706 14:21:13 -837.631852 12.572078 BFGS: 707 14:21:13 -837.989186 12.653251 BFGS: 708 14:21:13 -838.342730 12.760903 BFGS: 709 14:21:13 -838.700003 12.862909 BFGS: 710 14:21:14 -839.060928 12.960443 BFGS: 711 14:21:14 -839.425482 13.054113 BFGS: 712 14:21:15 -839.793645 13.144309 BFGS: 713 14:21:15 -840.165392 13.231329 BFGS: 714 14:21:15 -840.540690 13.315416 BFGS: 715 14:21:16 -840.919497 13.396783 BFGS: 716 14:21:16 -841.301764 13.475618 BFGS: 717 14:21:16 -841.687441 13.552088 BFGS: 718 14:21:17 -842.076473 13.626344 BFGS: 719 14:21:17 -842.468806 13.698521 BFGS: 720 14:21:17 -842.864383 13.768740 BFGS: 721 14:21:18 -843.263148 13.837114 BFGS: 722 14:21:18 -843.665049 13.903740 BFGS: 723 14:21:18 -844.070049 13.968712 BFGS: 724 14:21:18 -844.477359 14.032588 BFGS: 725 14:21:18 -844.887800 14.094722 BFGS: 726 14:21:19 -845.301271 14.155354 BFGS: 727 14:21:19 -845.717702 14.214596 BFGS: 728 14:21:19 -846.137033 14.272525 BFGS: 729 14:21:19 -846.559212 14.329195 BFGS: 730 14:21:20 -846.984191 14.384659 BFGS: 731 14:21:20 -847.412047 14.438958 BFGS: 732 14:21:20 -847.839432 14.494310 BFGS: 733 14:21:20 -848.270303 14.547014 BFGS: 734 14:21:21 -848.704310 14.598236 BFGS: 735 14:21:21 -849.141439 14.644797 BFGS: 736 14:21:21 -849.578719 14.694090 BFGS: 737 14:21:21 -850.019201 14.742525 BFGS: 738 14:21:22 -850.462749 14.790063 BFGS: 739 14:21:22 -850.909247 14.836706 BFGS: 740 14:21:22 -851.358593 14.882464 BFGS: 741 14:21:23 -851.810803 14.927351 BFGS: 742 14:21:23 -852.264515 14.974409 BFGS: 743 14:21:23 -852.721404 15.018460 BFGS: 744 14:21:24 -853.181082 15.061053 BFGS: 745 14:21:24 -853.643397 15.102652 BFGS: 746 14:21:24 -854.108276 15.143399 BFGS: 747 14:21:24 -854.575670 15.183341 BFGS: 748 14:21:25 -855.045632 15.222497 BFGS: 749 14:21:25 -855.515033 15.263207 BFGS: 750 14:21:25 -855.987657 15.301660 BFGS: 751 14:21:25 -856.463172 15.338916 BFGS: 752 14:21:25 -856.941425 15.375285 BFGS: 753 14:21:26 -857.422326 15.410860 BFGS: 754 14:21:26 -857.905830 15.443726 BFGS: 755 14:21:26 -858.388025 15.480007 BFGS: 756 14:21:26 -858.873663 15.514063 BFGS: 757 14:21:27 -859.362369 15.546954 BFGS: 758 14:21:27 -859.853957 15.578981 BFGS: 759 14:21:27 -860.348310 15.610228 BFGS: 760 14:21:27 -860.845344 15.640719 BFGS: 761 14:21:27 -861.344989 15.670460 BFGS: 762 14:21:28 -861.847194 15.699450 BFGS: 763 14:21:28 -862.351914 15.727689 BFGS: 764 14:21:28 -862.859114 15.755175 BFGS: 765 14:21:28 -863.368765 15.781904 BFGS: 766 14:21:29 -863.880844 15.807875 BFGS: 767 14:21:29 -864.395332 15.833083 BFGS: 768 14:21:29 -864.912214 15.857525 BFGS: 769 14:21:29 -865.431479 15.881196 BFGS: 770 14:21:29 -865.953116 15.904091 BFGS: 771 14:21:30 -866.477118 15.926205 BFGS: 772 14:21:30 -867.003479 15.947532 BFGS: 773 14:21:30 -867.532193 15.968064 BFGS: 774 14:21:30 -868.063781 15.987796 BFGS: 775 14:21:31 -868.592149 16.008951 BFGS: 776 14:21:31 -869.124115 16.027884 BFGS: 777 14:21:31 -869.659256 16.045607 BFGS: 778 14:21:31 -870.197362 16.062385 BFGS: 779 14:21:32 -870.738298 16.078281 BFGS: 780 14:21:32 -871.281965 16.093303 BFGS: 781 14:21:32 -871.828282 16.107447 BFGS: 782 14:21:33 -872.377486 16.121046 BFGS: 783 14:21:33 -872.922422 16.136257 BFGS: 784 14:21:33 -873.471529 16.148607 BFGS: 785 14:21:33 -874.024181 16.159529 BFGS: 786 14:21:33 -874.580065 16.169386 BFGS: 787 14:21:33 -875.138979 16.178263 BFGS: 788 14:21:33 -875.703838 16.189588 BFGS: 789 14:21:33 -876.271378 16.197042 BFGS: 790 14:21:34 -876.841095 16.202796 BFGS: 791 14:21:34 -877.412893 16.207400 BFGS: 792 14:21:34 -877.986820 16.210976 BFGS: 793 14:21:34 -878.560880 16.214064 BFGS: 794 14:21:34 -879.137531 16.215857 BFGS: 795 14:21:34 -879.716655 16.216529 BFGS: 796 14:21:34 -880.298181 16.216110 BFGS: 797 14:21:34 -880.882058 16.214590 BFGS: 798 14:21:34 -881.468244 16.211950 BFGS: 799 14:21:34 -882.056701 16.208167 BFGS: 800 14:21:34 -882.647395 16.203218 BFGS: 801 14:21:34 -883.240294 16.197081 BFGS: 802 14:21:34 -883.835367 16.189729 BFGS: 803 14:21:34 -884.432714 16.181138 BFGS: 804 14:21:35 -885.031016 16.174710 BFGS: 805 14:21:35 -885.632133 16.164705 BFGS: 806 14:21:35 -886.235537 16.152779 BFGS: 807 14:21:35 -886.841065 16.139326 BFGS: 808 14:21:35 -887.448645 16.124428 BFGS: 809 14:21:35 -888.058228 16.108085 BFGS: 810 14:21:35 -888.670003 16.090275 BFGS: 811 14:21:35 -889.278085 16.073697 BFGS: 812 14:21:35 -889.889700 16.053861 BFGS: 813 14:21:35 -890.504174 16.032017 BFGS: 814 14:21:35 -891.118696 16.011612 BFGS: 815 14:21:35 -891.736565 15.987416 BFGS: 816 14:21:35 -892.357033 15.960985 BFGS: 817 14:21:35 -892.980040 15.932583 BFGS: 818 14:21:36 -893.600599 15.904520 BFGS: 819 14:21:36 -894.224442 15.873055 BFGS: 820 14:21:36 -894.850839 15.839377 BFGS: 821 14:21:36 -895.479407 15.803745 BFGS: 822 14:21:36 -896.109888 15.766190 BFGS: 823 14:21:36 -896.742076 15.726684 BFGS: 824 14:21:36 -897.375800 15.685186 BFGS: 825 14:21:36 -898.010911 15.641650 BFGS: 826 14:21:36 -898.647275 15.596025 BFGS: 827 14:21:36 -899.284771 15.548260 BFGS: 828 14:21:36 -899.923282 15.498301 BFGS: 829 14:21:36 -900.562698 15.446092 BFGS: 830 14:21:36 -901.203233 15.390376 BFGS: 831 14:21:36 -901.836808 15.337960 BFGS: 832 14:21:37 -902.473642 15.280204 BFGS: 833 14:21:37 -903.112463 15.219192 BFGS: 834 14:21:37 -903.752641 15.155385 BFGS: 835 14:21:37 -904.393763 15.088853 BFGS: 836 14:21:37 -905.035506 15.019564 BFGS: 837 14:21:37 -905.677604 14.947464 BFGS: 838 14:21:37 -906.319976 14.872484 BFGS: 839 14:21:37 -906.954451 14.797906 BFGS: 840 14:21:37 -907.591338 14.718469 BFGS: 841 14:21:37 -908.229429 14.635374 BFGS: 842 14:21:37 -908.868002 14.548867 BFGS: 843 14:21:37 -909.506536 14.458959 BFGS: 844 14:21:37 -910.144617 14.365597 BFGS: 845 14:21:37 -910.781899 14.268704 BFGS: 846 14:21:37 -911.418081 14.168194 BFGS: 847 14:21:38 -912.052888 14.063972 BFGS: 848 14:21:38 -912.686065 13.955935 BFGS: 849 14:21:38 -913.317367 13.843976 BFGS: 850 14:21:38 -913.946551 13.727980 BFGS: 851 14:21:38 -914.573378 13.607826 BFGS: 852 14:21:38 -915.197603 13.483387 BFGS: 853 14:21:38 -915.818977 13.354530 BFGS: 854 14:21:38 -916.437324 13.221114 BFGS: 855 14:21:38 -917.051337 13.083804 BFGS: 856 14:21:38 -917.662166 12.940892 BFGS: 857 14:21:38 -918.269562 12.787383 BFGS: 858 14:21:38 -918.868185 12.640819 BFGS: 859 14:21:38 -919.464752 12.484482 BFGS: 860 14:21:38 -920.057487 12.321425 BFGS: 861 14:21:39 -920.645560 12.152273 BFGS: 862 14:21:39 -921.228413 11.977036 BFGS: 863 14:21:39 -921.805575 11.795564 BFGS: 864 14:21:39 -922.376711 11.607647 BFGS: 865 14:21:39 -922.939826 11.415830 BFGS: 866 14:21:39 -923.492389 11.219161 BFGS: 867 14:21:39 -924.040060 11.012408 BFGS: 868 14:21:39 -924.581113 10.797270 BFGS: 869 14:21:39 -925.114517 10.573995 BFGS: 870 14:21:39 -925.639891 10.339743 BFGS: 871 14:21:39 -926.153503 10.105190 BFGS: 872 14:21:39 -926.659018 9.858085 BFGS: 873 14:21:39 -927.155633 9.604561 BFGS: 874 14:21:39 -927.643192 9.339174 BFGS: 875 14:21:40 -928.118684 9.066482 BFGS: 876 14:21:40 -928.586545 8.775518 BFGS: 877 14:21:40 -929.038620 8.473199 BFGS: 878 14:21:40 -929.475290 8.159107 BFGS: 879 14:21:40 -929.896516 7.832297 BFGS: 880 14:21:40 -930.301926 7.491668 BFGS: 881 14:21:40 -930.690912 7.136006 BFGS: 882 14:21:40 -931.062699 6.771438 BFGS: 883 14:21:40 -931.416380 6.698322 BFGS: 884 14:21:40 -931.751312 6.609602 BFGS: 885 14:21:40 -932.062822 6.498150 BFGS: 886 14:21:40 -932.354875 6.369266 BFGS: 887 14:21:40 -932.622764 6.208525 BFGS: 888 14:21:41 -932.868177 6.021740 BFGS: 889 14:21:41 -933.088552 5.795844 BFGS: 890 14:21:41 -933.281750 5.513905 BFGS: 891 14:21:41 -933.446026 5.145097 BFGS: 892 14:21:42 -933.581098 4.612172 BFGS: 893 14:21:42 -933.676439 3.927812 BFGS: 894 14:21:42 -933.769421 3.208146 BFGS: 895 14:21:43 -933.876505 2.477859 BFGS: 896 14:21:43 -933.990122 1.754394 BFGS: 897 14:21:44 -934.093868 1.091049 BFGS: 898 14:21:44 -934.171263 0.741691 BFGS: 899 14:21:44 -934.226456 0.552896 BFGS: 900 14:21:44 -934.260185 0.400861 BFGS: 901 14:21:45 -934.272527 0.462716 BFGS: 902 14:21:45 -934.273690 0.382712 BFGS: 903 14:21:45 -934.275587 0.076682 BFGS: 904 14:21:45 -934.275820 0.051041 BFGS: 905 14:21:46 -934.275911 0.030836 BFGS: 906 14:21:46 -934.275925 0.007539 BFGS: 907 14:21:46 -934.275927 0.000912 BFGS: 908 14:21:47 -934.275927 0.000271 BFGS: 909 14:21:47 -934.275927 0.000067 BFGS: 910 14:21:47 -934.275927 0.000015 BFGS: 911 14:21:47 -934.275927 0.000004 BFGS: 912 14:21:48 -934.275927 0.000001 BFGS: 913 14:21:48 -934.275927 0.000000 BFGS: 914 14:21:48 -934.275927 0.000000 BFGS: 915 14:21:48 -934.275927 0.000000 BFGS: 916 14:21:49 -934.275927 0.000000 Minimization converged after 916 steps. Maximum force component: 6.220507556009099e-09 eV/Angstrom Maximum stress component: 2.0545010042820757e-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] [5.85482703e-32 1.88191331e-01 0.00000000e+00] [5.85482703e-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] [5.85482703e-32 6.88191331e-01 5.00000000e-01] [5.85482703e-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, 2.0256066058751045]) forces = [[ 5.00129343e-28 2.39328943e-28 0.00000000e+00] [-3.33419562e-28 1.19664471e-28 -3.83501247e-29] [-5.41806788e-28 1.79496707e-28 8.94836242e-29] [ 1.66709781e-28 2.99161179e-28 1.53400499e-28] [-2.77849635e-28 2.79217100e-28 -2.55667498e-29] [-2.22279708e-28 1.99440786e-28 5.11334995e-29] [-1.52817299e-28 -3.98881572e-29 2.55667498e-29] [-1.94494744e-28 2.39328943e-28 -2.55667498e-29] [ 2.50064671e-28 -1.19664471e-28 -1.47008811e-28] [-3.61204525e-28 2.39328943e-28 1.72575561e-28] [-3.33419562e-28 1.39608550e-28 -1.02266999e-28] [-2.22279708e-28 7.97763143e-29 7.67002493e-29] [ 2.22279708e-28 2.99161179e-28 -5.11334995e-29] [-1.11139854e-28 2.79217100e-28 -5.11334995e-29] [-5.55699270e-29 1.99440786e-28 1.53400499e-28] [ 0.00000000e+00 2.39328943e-28 1.02266999e-28] [-2.54653967e-09 -1.99440786e-29 -1.91750623e-29] [ 2.54653967e-09 1.99440786e-29 3.83501247e-29] [ 2.54653967e-09 9.78506355e-29 -1.27833749e-29] [-2.54653967e-09 -1.02213403e-28 -1.63786991e-29] [-2.54653967e-09 4.98601964e-29 -6.39168744e-30] [ 2.54653967e-09 -4.98601964e-29 -6.39168744e-30] [ 2.54653967e-09 0.00000000e+00 0.00000000e+00] [-2.54653967e-09 0.00000000e+00 0.00000000e+00] [-2.54653967e-09 1.99440786e-29 1.27833749e-29] [ 2.54653967e-09 -1.99440786e-29 -3.19584372e-30] [ 2.54653967e-09 -9.72273831e-29 -1.91750623e-29] [-2.54653967e-09 1.02213403e-28 -1.27833749e-29] [-2.54653967e-09 -4.92564206e-29 6.39168744e-30] [ 2.54653967e-09 4.88863645e-29 -1.91750623e-29] [ 2.54653967e-09 0.00000000e+00 2.55667498e-29] [-2.54653967e-09 0.00000000e+00 -2.55667498e-29] [ 8.68280109e-31 -6.22050756e-09 -7.98960930e-31] [-1.51949019e-30 6.22050756e-09 -8.98831047e-31] [ 0.00000000e+00 6.22050756e-09 1.59792186e-30] [ 0.00000000e+00 -6.22050756e-09 1.59792186e-30] [ 8.68280109e-31 -6.22050756e-09 -6.99090814e-31] [-8.68280109e-31 6.22050756e-09 3.99480465e-31] [ 0.00000000e+00 6.22050756e-09 0.00000000e+00] [ 0.00000000e+00 -6.22050756e-09 1.59792186e-30] [ 2.65910783e-30 -6.22050756e-09 -1.19844140e-30] [-4.34140055e-30 6.22050756e-09 1.99740233e-31] [ 0.00000000e+00 6.22050756e-09 7.98960930e-31] [ 1.73656022e-30 -6.22050756e-09 7.98960930e-31] [-3.03898038e-30 -6.22050756e-09 -1.69779198e-30] [ 2.60484033e-30 6.22050756e-09 -1.99740233e-31] [ 0.00000000e+00 6.22050756e-09 7.98960930e-31] [-5.20968065e-30 -6.22050756e-09 7.98960930e-31]] stress = [-1.97649527e-10 -6.94410544e-11 -2.05450100e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.464081805183884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0