element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 16:06:50 -226.569931 39.049581 BFGS: 1 16:06:50 -239.821675 19.036858 BFGS: 2 16:06:50 -244.824622 27.374177 BFGS: 3 16:06:50 -249.216995 12.992376 BFGS: 4 16:06:50 -251.236247 9.122049 BFGS: 5 16:06:50 -253.207377 4.430412 BFGS: 6 16:06:50 -254.632098 4.249945 BFGS: 7 16:06:50 -255.798355 4.115252 BFGS: 8 16:06:50 -256.758180 4.388185 BFGS: 9 16:06:50 -257.664879 4.592774 BFGS: 10 16:06:51 -258.578017 4.751275 BFGS: 11 16:06:51 -259.495292 4.913551 BFGS: 12 16:06:51 -260.419160 5.043892 BFGS: 13 16:06:51 -261.349077 5.173332 BFGS: 14 16:06:51 -262.299768 5.345087 BFGS: 15 16:06:51 -263.288513 5.513762 BFGS: 16 16:06:51 -264.337845 5.689091 BFGS: 17 16:06:51 -265.309964 5.889337 BFGS: 18 16:06:51 -266.511922 6.051817 BFGS: 19 16:06:51 -267.788164 6.219362 BFGS: 20 16:06:51 -269.169553 6.390009 BFGS: 21 16:06:51 -270.650108 6.553100 BFGS: 22 16:06:51 -272.221876 6.745013 BFGS: 23 16:06:51 -273.843046 7.195427 BFGS: 24 16:06:51 -275.761789 7.179002 BFGS: 25 16:06:51 -277.724556 7.325818 BFGS: 26 16:06:51 -280.084012 7.723670 BFGS: 27 16:06:51 -282.432442 8.040385 BFGS: 28 16:06:52 -284.963670 8.362368 BFGS: 29 16:06:52 -287.747222 8.685659 BFGS: 30 16:06:52 -290.840245 9.037574 BFGS: 31 16:06:52 -294.268766 9.414748 BFGS: 32 16:06:52 -298.056223 9.819131 BFGS: 33 16:06:52 -302.186298 10.248654 BFGS: 34 16:06:52 -306.565592 10.687620 BFGS: 35 16:06:52 -310.964496 11.108348 BFGS: 36 16:06:52 -315.168822 11.463420 BFGS: 37 16:06:52 -319.522269 11.697505 BFGS: 38 16:06:52 -323.462027 11.804972 BFGS: 39 16:06:52 -326.882341 11.647241 BFGS: 40 16:06:53 -329.883134 11.423945 BFGS: 41 16:06:53 -332.685174 11.244863 BFGS: 42 16:06:53 -335.480589 11.078122 BFGS: 43 16:06:53 -338.289310 10.883758 BFGS: 44 16:06:53 -341.123917 10.665070 BFGS: 45 16:06:53 -343.972876 10.404566 BFGS: 46 16:06:53 -346.839846 10.295494 BFGS: 47 16:06:53 -349.726296 10.445099 BFGS: 48 16:06:54 -352.632631 10.585358 BFGS: 49 16:06:54 -355.565213 10.703827 BFGS: 50 16:06:54 -358.533287 10.814815 BFGS: 51 16:06:54 -361.541921 11.156097 BFGS: 52 16:06:54 -364.591305 12.358838 BFGS: 53 16:06:54 -367.640438 13.395478 BFGS: 54 16:06:54 -370.670845 14.462494 BFGS: 55 16:06:54 -373.633470 15.379013 BFGS: 56 16:06:55 -376.500034 16.217419 BFGS: 57 16:06:55 -379.212952 17.204353 BFGS: 58 16:06:55 -381.832297 17.404514 BFGS: 59 16:06:55 -384.329821 17.795328 BFGS: 60 16:06:55 -386.749654 17.950370 BFGS: 61 16:06:55 -389.108476 18.203729 BFGS: 62 16:06:55 -391.358341 19.093243 BFGS: 63 16:06:56 -393.488394 20.127698 BFGS: 64 16:06:56 -395.497333 20.464467 BFGS: 65 16:06:56 -397.479581 21.139640 BFGS: 66 16:06:56 -399.436741 21.458506 BFGS: 67 16:06:56 -401.393481 21.867543 BFGS: 68 16:06:56 -403.343022 22.147981 BFGS: 69 16:06:56 -405.289922 22.380501 BFGS: 70 16:06:56 -407.227449 22.564742 BFGS: 71 16:06:56 -409.156707 22.652116 BFGS: 72 16:06:56 -411.070944 22.777627 BFGS: 73 16:06:56 -412.973088 22.694456 BFGS: 74 16:06:57 -414.852160 22.842401 BFGS: 75 16:06:57 -416.711574 22.624284 BFGS: 76 16:06:57 -418.538818 22.678379 BFGS: 77 16:06:57 -420.315558 22.545658 BFGS: 78 16:06:57 -422.040017 22.146727 BFGS: 79 16:06:57 -423.667146 22.434375 BFGS: 80 16:06:57 -425.253070 21.291650 BFGS: 81 16:06:57 -426.762708 21.379396 BFGS: 82 16:06:58 -428.255357 20.401516 BFGS: 83 16:06:58 -429.742484 19.897810 BFGS: 84 16:06:58 -431.234652 19.163534 BFGS: 85 16:06:58 -432.742928 18.428811 BFGS: 86 16:06:58 -434.257728 17.655260 BFGS: 87 16:06:59 -435.775754 16.812675 BFGS: 88 16:06:59 -437.284876 15.928715 BFGS: 89 16:06:59 -438.775502 16.485966 BFGS: 90 16:06:59 -440.237024 17.091621 BFGS: 91 16:06:59 -441.663895 18.257888 BFGS: 92 16:06:59 -443.064922 18.344053 BFGS: 93 16:06:59 -444.445131 19.597455 BFGS: 94 16:07:00 -445.816817 19.963974 BFGS: 95 16:07:00 -447.187273 20.836067 BFGS: 96 16:07:00 -448.560034 21.402184 BFGS: 97 16:07:00 -449.937881 22.070190 BFGS: 98 16:07:01 -451.315095 22.712519 BFGS: 99 16:07:01 -452.690031 23.176385 BFGS: 100 16:07:01 -454.055615 23.846378 BFGS: 101 16:07:01 -455.404714 24.173215 BFGS: 102 16:07:01 -456.733224 24.690638 BFGS: 103 16:07:02 -458.034916 25.414529 BFGS: 104 16:07:02 -459.316419 25.789668 BFGS: 105 16:07:02 -460.580928 26.771226 BFGS: 106 16:07:02 -461.834779 26.979948 BFGS: 107 16:07:03 -463.083577 27.650350 BFGS: 108 16:07:03 -464.330676 27.931430 BFGS: 109 16:07:03 -465.575012 28.377775 BFGS: 110 16:07:03 -466.823470 28.564633 BFGS: 111 16:07:03 -468.063229 28.937267 BFGS: 112 16:07:04 -469.310240 28.943710 BFGS: 113 16:07:04 -470.545050 29.303121 BFGS: 114 16:07:04 -471.782571 29.147771 BFGS: 115 16:07:04 -473.011460 29.342635 BFGS: 116 16:07:04 -474.232907 29.279822 BFGS: 117 16:07:05 -475.450665 29.205154 BFGS: 118 16:07:05 -476.663531 29.148809 BFGS: 119 16:07:05 -477.869411 28.921350 BFGS: 120 16:07:05 -479.076743 28.860059 BFGS: 121 16:07:05 -480.272137 28.373549 BFGS: 122 16:07:05 -481.470899 28.392388 BFGS: 123 16:07:06 -482.657559 27.784524 BFGS: 124 16:07:06 -483.841085 27.502798 BFGS: 125 16:07:06 -485.016176 27.014689 BFGS: 126 16:07:06 -486.184214 26.340069 BFGS: 127 16:07:07 -487.339871 25.975439 BFGS: 128 16:07:07 -488.485230 25.069995 BFGS: 129 16:07:07 -489.618873 24.590774 BFGS: 130 16:07:08 -490.738914 24.211711 BFGS: 131 16:07:08 -491.849699 23.794452 BFGS: 132 16:07:08 -492.950135 23.445150 BFGS: 133 16:07:08 -494.044597 22.990269 BFGS: 134 16:07:08 -495.136531 22.601028 BFGS: 135 16:07:09 -496.226437 22.159592 BFGS: 136 16:07:09 -497.319247 21.745880 BFGS: 137 16:07:09 -498.412558 21.312460 BFGS: 138 16:07:09 -499.512450 20.899484 BFGS: 139 16:07:10 -500.611753 20.469672 BFGS: 140 16:07:10 -501.716330 20.064233 BFGS: 141 16:07:10 -502.820376 19.630509 BFGS: 142 16:07:11 -503.924698 19.229386 BFGS: 143 16:07:11 -505.030281 18.783192 BFGS: 144 16:07:11 -506.125736 18.378233 BFGS: 145 16:07:12 -507.218095 17.931176 BFGS: 146 16:07:12 -508.284314 17.502869 BFGS: 147 16:07:12 -509.333850 17.655305 BFGS: 148 16:07:12 -510.345000 17.560331 BFGS: 149 16:07:12 -511.331935 17.500813 BFGS: 150 16:07:13 -512.293316 17.231566 BFGS: 151 16:07:13 -513.250657 16.961862 BFGS: 152 16:07:13 -514.206272 16.481347 BFGS: 153 16:07:14 -515.181024 16.136158 BFGS: 154 16:07:14 -516.159410 15.513280 BFGS: 155 16:07:14 -517.164457 15.085955 BFGS: 156 16:07:15 -518.173871 14.487236 BFGS: 157 16:07:15 -519.203132 13.977339 BFGS: 158 16:07:15 -520.234986 13.449581 BFGS: 159 16:07:16 -521.273973 12.907125 BFGS: 160 16:07:16 -522.312056 12.430437 BFGS: 161 16:07:16 -523.348920 11.923838 BFGS: 162 16:07:17 -524.386103 11.460538 BFGS: 163 16:07:17 -525.421446 11.227130 BFGS: 164 16:07:17 -526.457642 11.143615 BFGS: 165 16:07:17 -527.493276 11.089484 BFGS: 166 16:07:18 -528.530389 11.057747 BFGS: 167 16:07:18 -529.566857 11.017633 BFGS: 168 16:07:18 -530.601964 11.014391 BFGS: 169 16:07:19 -531.634402 11.105936 BFGS: 170 16:07:19 -532.661073 11.202352 BFGS: 171 16:07:19 -533.681297 11.278436 BFGS: 172 16:07:20 -534.692598 11.343149 BFGS: 173 16:07:20 -535.700326 11.377709 BFGS: 174 16:07:20 -536.704901 11.390916 BFGS: 175 16:07:20 -537.712240 11.383482 BFGS: 176 16:07:21 -538.721172 11.362402 BFGS: 177 16:07:21 -539.735607 11.333740 BFGS: 178 16:07:21 -540.753313 11.310048 BFGS: 179 16:07:21 -541.776270 11.289469 BFGS: 180 16:07:22 -542.749617 11.225990 BFGS: 181 16:07:22 -544.265337 11.320132 BFGS: 182 16:07:22 -545.706859 12.549478 BFGS: 183 16:07:22 -547.846445 12.829190 BFGS: 184 16:07:23 -549.779463 12.772496 BFGS: 185 16:07:23 -551.631255 12.992958 BFGS: 186 16:07:23 -553.331974 13.090655 BFGS: 187 16:07:23 -554.895011 13.343020 BFGS: 188 16:07:24 -556.342902 13.200007 BFGS: 189 16:07:24 -557.684930 13.538120 BFGS: 190 16:07:24 -558.951701 13.142303 BFGS: 191 16:07:25 -560.141089 13.505315 BFGS: 192 16:07:25 -561.278068 13.184826 BFGS: 193 16:07:25 -562.357227 13.302369 BFGS: 194 16:07:25 -563.398390 13.054729 BFGS: 195 16:07:26 -564.404765 12.986697 BFGS: 196 16:07:26 -565.392876 12.702350 BFGS: 197 16:07:26 -566.369571 12.513419 BFGS: 198 16:07:26 -567.343863 12.220288 BFGS: 199 16:07:26 -568.322327 12.024759 BFGS: 200 16:07:27 -569.303237 11.778955 BFGS: 201 16:07:27 -570.293540 12.544406 BFGS: 202 16:07:27 -571.285029 13.670998 BFGS: 203 16:07:27 -572.286173 14.968877 BFGS: 204 16:07:27 -573.327088 15.052780 BFGS: 205 16:07:27 -574.350686 15.800138 BFGS: 206 16:07:28 -575.373875 16.585599 BFGS: 207 16:07:28 -576.391707 17.321637 BFGS: 208 16:07:28 -577.397450 17.980663 BFGS: 209 16:07:28 -578.380841 18.516840 BFGS: 210 16:07:28 -579.334395 18.927985 BFGS: 211 16:07:28 -580.252615 19.202505 BFGS: 212 16:07:28 -581.134593 19.380979 BFGS: 213 16:07:29 -581.980840 19.441039 BFGS: 214 16:07:29 -582.791537 19.466872 BFGS: 215 16:07:29 -583.569840 19.367201 BFGS: 216 16:07:29 -584.313459 19.323422 BFGS: 217 16:07:29 -585.030342 19.099608 BFGS: 218 16:07:29 -585.713104 18.989804 BFGS: 219 16:07:29 -586.374359 18.731273 BFGS: 220 16:07:29 -587.004396 18.531879 BFGS: 221 16:07:29 -587.616619 18.281366 BFGS: 222 16:07:29 -588.204267 18.030791 BFGS: 223 16:07:30 -588.776650 17.787479 BFGS: 224 16:07:30 -589.329661 17.515140 BFGS: 225 16:07:30 -589.871190 17.288027 BFGS: 226 16:07:30 -590.395247 16.993526 BFGS: 227 16:07:30 -590.910776 16.790196 BFGS: 228 16:07:30 -591.409664 16.490048 BFGS: 229 16:07:30 -591.900069 16.278200 BFGS: 230 16:07:30 -592.376561 15.999464 BFGS: 231 16:07:31 -592.842915 15.765728 BFGS: 232 16:07:31 -593.296735 15.503665 BFGS: 233 16:07:31 -593.738957 15.257235 BFGS: 234 16:07:31 -594.168726 14.998816 BFGS: 235 16:07:31 -594.585897 14.743237 BFGS: 236 16:07:31 -594.990184 14.478604 BFGS: 237 16:07:31 -595.380551 14.222125 BFGS: 238 16:07:32 -595.758044 13.944392 BFGS: 239 16:07:32 -596.120841 13.694676 BFGS: 240 16:07:32 -596.471025 13.396354 BFGS: 241 16:07:32 -596.806469 13.148037 BFGS: 242 16:07:32 -597.129369 12.846893 BFGS: 243 16:07:32 -597.438980 12.584133 BFGS: 244 16:07:32 -597.735996 12.285541 BFGS: 245 16:07:32 -598.021506 12.020671 BFGS: 246 16:07:33 -598.294941 11.711789 BFGS: 247 16:07:33 -598.558143 11.453660 BFGS: 248 16:07:33 -598.810034 11.132868 BFGS: 249 16:07:33 -599.053139 10.875922 BFGS: 250 16:07:33 -599.285848 10.559864 BFGS: 251 16:07:33 -599.510722 10.290424 BFGS: 252 16:07:33 -599.726812 9.986057 BFGS: 253 16:07:33 -599.935892 9.707833 BFGS: 254 16:07:33 -600.137510 9.412985 BFGS: 255 16:07:33 -600.332767 9.133040 BFGS: 256 16:07:33 -600.521637 8.844435 BFGS: 257 16:07:33 -600.705073 8.567546 BFGS: 258 16:07:33 -600.883115 8.286692 BFGS: 259 16:07:34 -601.056368 8.013997 BFGS: 260 16:07:34 -601.225315 7.745010 BFGS: 261 16:07:34 -601.390578 7.481737 BFGS: 262 16:07:34 -601.552538 7.229931 BFGS: 263 16:07:34 -601.711573 6.977529 BFGS: 264 16:07:34 -601.868398 6.741904 BFGS: 265 16:07:34 -602.023063 6.505006 BFGS: 266 16:07:34 -602.176401 6.288391 BFGS: 267 16:07:34 -602.328733 6.066850 BFGS: 268 16:07:34 -602.480668 5.867912 BFGS: 269 16:07:34 -602.632222 5.673067 BFGS: 270 16:07:34 -602.784178 5.493754 BFGS: 271 16:07:34 -602.936397 5.321515 BFGS: 272 16:07:34 -603.089174 5.163735 BFGS: 273 16:07:35 -603.242231 5.022225 BFGS: 274 16:07:35 -603.395718 5.094923 BFGS: 275 16:07:35 -603.549166 5.328331 BFGS: 276 16:07:35 -603.702889 5.573649 BFGS: 277 16:07:35 -603.856183 5.822775 BFGS: 278 16:07:35 -604.009293 6.078054 BFGS: 279 16:07:35 -604.161658 6.341670 BFGS: 280 16:07:35 -604.313433 6.599690 BFGS: 281 16:07:35 -604.464042 6.861760 BFGS: 282 16:07:35 -604.613664 7.116558 BFGS: 283 16:07:35 -604.761986 7.375783 BFGS: 284 16:07:36 -604.908902 7.627852 BFGS: 285 16:07:36 -605.054632 7.876363 BFGS: 286 16:07:36 -605.199053 8.119526 BFGS: 287 16:07:36 -605.341833 8.357910 BFGS: 288 16:07:36 -605.483652 8.588619 BFGS: 289 16:07:36 -605.624336 8.813188 BFGS: 290 16:07:36 -605.764422 9.028911 BFGS: 291 16:07:36 -605.904289 9.240062 BFGS: 292 16:07:36 -606.043708 9.436158 BFGS: 293 16:07:36 -606.182754 9.624227 BFGS: 294 16:07:36 -606.321529 9.796363 BFGS: 295 16:07:37 -606.459486 9.951923 BFGS: 296 16:07:37 -606.598382 10.092776 BFGS: 297 16:07:37 -606.737297 10.215880 BFGS: 298 16:07:37 -606.877844 10.322309 BFGS: 299 16:07:37 -607.019045 10.412186 BFGS: 300 16:07:37 -607.162853 10.479933 BFGS: 301 16:07:37 -607.308244 10.531407 BFGS: 302 16:07:38 -607.456337 10.560724 BFGS: 303 16:07:38 -607.607189 10.576073 BFGS: 304 16:07:38 -607.760416 10.560944 BFGS: 305 16:07:38 -607.916751 10.527036 BFGS: 306 16:07:38 -608.075673 10.466545 BFGS: 307 16:07:38 -608.237856 10.386761 BFGS: 308 16:07:38 -608.403515 10.275944 BFGS: 309 16:07:39 -608.572841 10.147511 BFGS: 310 16:07:39 -608.747076 9.979885 BFGS: 311 16:07:39 -608.924204 9.790715 BFGS: 312 16:07:39 -609.107968 9.559096 BFGS: 313 16:07:39 -609.294298 9.305243 BFGS: 314 16:07:39 -609.490229 8.995743 BFGS: 315 16:07:39 -609.686720 8.665317 BFGS: 316 16:07:40 -609.895527 8.270931 BFGS: 317 16:07:40 -610.108902 7.834351 BFGS: 318 16:07:40 -610.337817 7.609378 BFGS: 319 16:07:40 -610.576707 7.716302 BFGS: 320 16:07:40 -610.834486 7.443371 BFGS: 321 16:07:40 -611.106981 7.370168 BFGS: 322 16:07:40 -611.398186 6.818646 BFGS: 323 16:07:40 -611.665483 6.375540 BFGS: 324 16:07:40 -611.917829 5.602213 BFGS: 325 16:07:41 -612.164342 4.721906 BFGS: 326 16:07:41 -612.395557 3.856855 BFGS: 327 16:07:41 -612.629219 4.224958 BFGS: 328 16:07:41 -612.902368 5.276984 BFGS: 329 16:07:41 -613.245151 6.315292 BFGS: 330 16:07:41 -613.607195 7.097743 BFGS: 331 16:07:41 -613.959622 7.711108 BFGS: 332 16:07:41 -614.297729 8.141200 BFGS: 333 16:07:41 -614.626143 8.492234 BFGS: 334 16:07:41 -614.928602 8.685572 BFGS: 335 16:07:42 -615.223315 8.842942 BFGS: 336 16:07:42 -615.491759 8.831068 BFGS: 337 16:07:42 -615.763062 8.869006 BFGS: 338 16:07:42 -616.016011 8.719015 BFGS: 339 16:07:42 -616.269597 8.628558 BFGS: 340 16:07:42 -616.525127 8.433983 BFGS: 341 16:07:42 -616.771601 8.267638 BFGS: 342 16:07:42 -617.024155 8.063774 BFGS: 343 16:07:42 -617.267020 7.865242 BFGS: 344 16:07:42 -617.515916 7.679484 BFGS: 345 16:07:42 -617.755545 7.475874 BFGS: 346 16:07:43 -618.000386 7.313106 BFGS: 347 16:07:43 -618.238435 7.127636 BFGS: 348 16:07:43 -618.478731 6.987601 BFGS: 349 16:07:43 -618.716465 6.829099 BFGS: 350 16:07:43 -618.954894 6.710861 BFGS: 351 16:07:43 -619.193516 6.580124 BFGS: 352 16:07:43 -619.431910 6.475833 BFGS: 353 16:07:43 -619.671819 6.364029 BFGS: 354 16:07:43 -619.911228 6.262465 BFGS: 355 16:07:43 -620.152674 6.157035 BFGS: 356 16:07:43 -620.391908 6.233741 BFGS: 357 16:07:43 -620.633643 6.386502 BFGS: 358 16:07:44 -620.870216 6.502908 BFGS: 359 16:07:44 -621.108654 6.670719 BFGS: 360 16:07:44 -621.339492 6.838135 BFGS: 361 16:07:44 -621.572327 7.030404 BFGS: 362 16:07:44 -621.794574 7.120009 BFGS: 363 16:07:44 -622.022751 7.172686 BFGS: 364 16:07:44 -622.244175 7.171782 BFGS: 365 16:07:44 -622.480354 7.351213 BFGS: 366 16:07:45 -622.722453 7.438187 BFGS: 367 16:07:45 -622.986313 7.421187 BFGS: 368 16:07:45 -623.261851 7.369055 BFGS: 369 16:07:45 -623.547775 7.228035 BFGS: 370 16:07:45 -623.842231 7.064851 BFGS: 371 16:07:45 -624.133122 6.895991 BFGS: 372 16:07:45 -624.429955 6.685071 BFGS: 373 16:07:46 -624.720498 6.491356 BFGS: 374 16:07:46 -625.016348 6.278661 BFGS: 375 16:07:46 -625.304145 6.017407 BFGS: 376 16:07:46 -625.589296 5.833505 BFGS: 377 16:07:46 -625.866737 5.452664 BFGS: 378 16:07:46 -626.128638 5.278427 BFGS: 379 16:07:47 -626.377686 4.983224 BFGS: 380 16:07:47 -626.606395 4.763874 BFGS: 381 16:07:47 -626.811589 4.571979 BFGS: 382 16:07:47 -626.993236 4.310068 BFGS: 383 16:07:47 -627.142585 4.018007 BFGS: 384 16:07:47 -627.268083 3.845814 BFGS: 385 16:07:47 -627.365497 3.692791 BFGS: 386 16:07:47 -627.455907 3.779598 BFGS: 387 16:07:47 -627.540636 3.228073 BFGS: 388 16:07:47 -627.639166 3.294015 BFGS: 389 16:07:47 -627.709000 2.773989 BFGS: 390 16:07:47 -627.753757 2.767635 BFGS: 391 16:07:47 -627.808500 2.768573 BFGS: 392 16:07:47 -627.861152 2.494210 BFGS: 393 16:07:47 -627.908735 2.344547 BFGS: 394 16:07:47 -627.951567 2.081731 BFGS: 395 16:07:47 -627.991251 1.877195 BFGS: 396 16:07:47 -628.028597 1.838034 BFGS: 397 16:07:48 -628.064640 1.770074 BFGS: 398 16:07:48 -628.100503 1.717602 BFGS: 399 16:07:48 -628.136219 1.685500 BFGS: 400 16:07:48 -628.172644 1.690076 BFGS: 401 16:07:48 -628.208710 1.681781 BFGS: 402 16:07:48 -628.245393 1.654216 BFGS: 403 16:07:48 -628.282005 1.711909 BFGS: 404 16:07:48 -628.319047 1.774138 BFGS: 405 16:07:48 -628.356099 1.862036 BFGS: 406 16:07:48 -628.393900 2.052009 BFGS: 407 16:07:48 -628.429634 2.242868 BFGS: 408 16:07:48 -628.463649 2.322884 BFGS: 409 16:07:48 -628.499469 2.349721 BFGS: 410 16:07:48 -628.538183 2.276512 BFGS: 411 16:07:48 -628.574925 2.246372 BFGS: 412 16:07:48 -628.616531 2.219582 BFGS: 413 16:07:48 -628.648228 2.301431 BFGS: 414 16:07:48 -628.678149 2.375498 BFGS: 415 16:07:49 -628.707724 2.462305 BFGS: 416 16:07:49 -628.736734 2.544647 BFGS: 417 16:07:49 -628.766832 2.623269 BFGS: 418 16:07:49 -628.796799 2.697188 BFGS: 419 16:07:49 -628.827580 2.760437 BFGS: 420 16:07:49 -628.858346 2.820084 BFGS: 421 16:07:49 -628.889574 2.871635 BFGS: 422 16:07:49 -628.921437 2.919205 BFGS: 423 16:07:49 -628.953003 2.957978 BFGS: 424 16:07:49 -628.985350 2.993968 BFGS: 425 16:07:49 -629.017993 3.019270 BFGS: 426 16:07:49 -629.050903 3.036922 BFGS: 427 16:07:49 -629.083659 3.051107 BFGS: 428 16:07:49 -629.117274 3.047647 BFGS: 429 16:07:49 -629.150785 3.039465 BFGS: 430 16:07:50 -629.184632 3.014247 BFGS: 431 16:07:50 -629.218123 2.984944 BFGS: 432 16:07:50 -629.252354 3.055544 BFGS: 433 16:07:50 -629.286114 3.128178 BFGS: 434 16:07:50 -629.320676 3.204602 BFGS: 435 16:07:50 -629.354401 3.283870 BFGS: 436 16:07:50 -629.389514 3.372109 BFGS: 437 16:07:50 -629.424003 3.465354 BFGS: 438 16:07:50 -629.461931 3.563171 BFGS: 439 16:07:50 -629.498702 3.666449 BFGS: 440 16:07:50 -629.545164 3.757320 BFGS: 441 16:07:51 -629.584151 3.846965 BFGS: 442 16:07:51 -629.637641 3.784120 BFGS: 443 16:07:51 -629.678021 3.668624 BFGS: 444 16:07:51 -629.719468 3.280552 BFGS: 445 16:07:51 -629.749414 2.909355 BFGS: 446 16:07:51 -629.774259 2.497239 BFGS: 447 16:07:51 -629.792459 2.526403 BFGS: 448 16:07:51 -629.820273 2.764340 BFGS: 449 16:07:51 -629.835800 2.747623 BFGS: 450 16:07:51 -629.849624 2.646731 BFGS: 451 16:07:51 -629.864910 2.422625 BFGS: 452 16:07:51 -629.882634 2.355307 BFGS: 453 16:07:52 -629.909292 2.603679 BFGS: 454 16:07:52 -629.933904 2.658947 BFGS: 455 16:07:52 -629.962654 2.507733 BFGS: 456 16:07:52 -630.002452 2.072821 BFGS: 457 16:07:52 -630.059092 1.780467 BFGS: 458 16:07:52 -630.116212 1.651571 BFGS: 459 16:07:52 -630.158336 1.546217 BFGS: 460 16:07:52 -630.194674 1.372353 BFGS: 461 16:07:52 -630.227243 1.040806 BFGS: 462 16:07:52 -630.251756 0.782974 BFGS: 463 16:07:52 -630.263652 0.630806 BFGS: 464 16:07:52 -630.279253 0.513458 BFGS: 465 16:07:52 -630.285975 0.528559 BFGS: 466 16:07:52 -630.293074 0.443422 BFGS: 467 16:07:52 -630.298580 0.392537 BFGS: 468 16:07:52 -630.302610 0.389062 BFGS: 469 16:07:52 -630.304997 0.409483 BFGS: 470 16:07:52 -630.306639 0.378905 BFGS: 471 16:07:52 -630.307878 0.310591 BFGS: 472 16:07:53 -630.308830 0.231104 BFGS: 473 16:07:53 -630.309603 0.167160 BFGS: 474 16:07:53 -630.310430 0.133914 BFGS: 475 16:07:53 -630.311124 0.116900 BFGS: 476 16:07:53 -630.311503 0.119932 BFGS: 477 16:07:53 -630.311649 0.108937 BFGS: 478 16:07:53 -630.311719 0.081308 BFGS: 479 16:07:53 -630.311766 0.055919 BFGS: 480 16:07:53 -630.311792 0.045365 BFGS: 481 16:07:53 -630.311807 0.046893 BFGS: 482 16:07:53 -630.311816 0.048295 BFGS: 483 16:07:53 -630.311826 0.054958 BFGS: 484 16:07:54 -630.311837 0.058967 BFGS: 485 16:07:54 -630.311849 0.060285 BFGS: 486 16:07:54 -630.311859 0.056099 BFGS: 487 16:07:54 -630.311867 0.049658 BFGS: 488 16:07:54 -630.311873 0.044390 BFGS: 489 16:07:54 -630.311880 0.043638 BFGS: 490 16:07:54 -630.311887 0.043242 BFGS: 491 16:07:54 -630.311897 0.039066 BFGS: 492 16:07:54 -630.311909 0.033400 BFGS: 493 16:07:54 -630.311927 0.030682 BFGS: 494 16:07:55 -630.311954 0.028766 BFGS: 495 16:07:55 -630.311984 0.027968 BFGS: 496 16:07:55 -630.312022 0.032758 BFGS: 497 16:07:55 -630.312031 0.032164 BFGS: 498 16:07:55 -630.312034 0.035300 BFGS: 499 16:07:55 -630.312036 0.035437 BFGS: 500 16:07:55 -630.312039 0.036467 BFGS: 501 16:07:55 -630.312042 0.035209 BFGS: 502 16:07:55 -630.312046 0.033317 BFGS: 503 16:07:55 -630.312051 0.028952 BFGS: 504 16:07:56 -630.312060 0.021769 BFGS: 505 16:07:56 -630.312071 0.017337 BFGS: 506 16:07:56 -630.312081 0.013242 BFGS: 507 16:07:56 -630.312085 0.007849 BFGS: 508 16:07:56 -630.312086 0.005693 BFGS: 509 16:07:56 -630.312087 0.004013 BFGS: 510 16:07:56 -630.312087 0.002107 BFGS: 511 16:07:56 -630.312087 0.001248 BFGS: 512 16:07:56 -630.312087 0.000720 BFGS: 513 16:07:56 -630.312087 0.000270 BFGS: 514 16:07:56 -630.312087 0.000102 BFGS: 515 16:07:56 -630.312087 0.000042 BFGS: 516 16:07:56 -630.312087 0.000015 BFGS: 517 16:07:56 -630.312087 0.000005 BFGS: 518 16:07:57 -630.312087 0.000003 BFGS: 519 16:07:57 -630.312087 0.000001 BFGS: 520 16:07:57 -630.312087 0.000001 BFGS: 521 16:07:57 -630.312087 0.000001 BFGS: 522 16:07:57 -630.312087 0.000000 BFGS: 523 16:07:57 -630.312087 0.000000 BFGS: 524 16:07:57 -630.312087 0.000000 BFGS: 525 16:07:57 -630.312087 0.000000 BFGS: 526 16:07:57 -630.312087 0.000000 BFGS: 527 16:07:57 -630.312087 0.000000 BFGS: 528 16:07:58 -630.312087 0.000000 BFGS: 529 16:07:58 -630.312087 0.000000 BFGS: 530 16:07:58 -630.312087 0.000000 BFGS: 531 16:07:58 -630.312087 0.000000 BFGS: 532 16:07:58 -630.312087 0.000000 BFGS: 533 16:07:58 -630.312087 0.000000 Minimization converged after 533 steps. Maximum force component: 1.3214487577260438e-08 eV/Angstrom Maximum stress component: 3.685976334563303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[1.75086346e-01 9.67286468e-02 9.62336360e-01] [8.24913654e-01 9.03271353e-01 3.76636404e-02] [5.78239428e-01 3.03855102e-01 7.36554259e-01] [4.21760572e-01 6.96144898e-01 2.63445741e-01] [9.41177507e-01 3.18624120e-01 1.24333910e-01] [5.88224927e-02 6.81375880e-01 8.75666090e-01] [2.79436487e-01 6.23990008e-01 7.38230377e-01] [7.20563513e-01 3.76009992e-01 2.61769623e-01] [1.76926097e-01 6.14701328e-01 1.04651929e-01] [8.23073903e-01 3.85298672e-01 8.95348071e-01] [7.97280402e-01 5.20487542e-01 9.72263087e-01] [2.02719598e-01 4.79512458e-01 2.77369126e-02] [9.43872235e-01 4.21669159e-01 6.08314089e-01] [5.61277647e-02 5.78330841e-01 3.91685911e-01] [8.16917822e-01 8.73861703e-01 4.98099464e-01] [1.83082178e-01 1.26138297e-01 5.01900536e-01] [3.80610412e-01 1.27229730e-01 2.91849434e-01] [6.19389588e-01 8.72770270e-01 7.08150566e-01] [9.47684593e-01 2.53398667e-01 4.07976728e-01] [5.23154075e-02 7.46601333e-01 5.92023272e-01] [5.69270240e-01 9.43358026e-01 4.35894095e-01] [4.30729760e-01 5.66419739e-02 5.64105905e-01] [8.40032081e-01 7.12681721e-01 7.96787659e-01] [1.59967919e-01 2.87318279e-01 2.03212341e-01] [1.00000000e+00 1.07850388e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.98412820e-17] [7.30230562e-01 6.59875614e-01 5.90504556e-01] [2.69769438e-01 3.40124386e-01 4.09495444e-01] [9.03684284e-01 5.18190764e-01 2.30957839e-01] [9.63157156e-02 4.81809236e-01 7.69042161e-01] [3.26694085e-01 8.29173650e-01 7.28925351e-01] [6.73305915e-01 1.70826350e-01 2.71074649e-01]] cellpar = Cell([[5.531879745249018, 0.4274139218151736, 0.5369194685438781], [2.496846507107298, 7.3987880639071895, 1.8350441285941128], [1.1785031302364126, 1.8091396423413075, 4.9491638291087625]]) forces = [[ 6.60688789e-09 1.96235465e-09 -4.33569042e-09] [-6.60688789e-09 -1.96235465e-09 4.33569042e-09] [ 3.20294287e-10 1.14705045e-09 -9.56910070e-10] [-3.20294287e-10 -1.14705045e-09 9.56910070e-10] [ 5.92162025e-11 -5.41593517e-10 3.61915707e-09] [-5.92162025e-11 5.41593517e-10 -3.61915707e-09] [ 2.92129729e-09 -1.29370314e-09 -1.69750424e-09] [-2.92129729e-09 1.29370314e-09 1.69750424e-09] [ 1.71337154e-09 9.55984169e-10 1.75625387e-09] [-1.71337154e-09 -9.55984169e-10 -1.75625387e-09] [ 7.33121323e-09 6.88042930e-09 -1.03451508e-08] [-7.33121323e-09 -6.88042930e-09 1.03451508e-08] [-4.65483900e-09 2.75292486e-09 1.02308400e-08] [ 4.65483900e-09 -2.75292486e-09 -1.02308400e-08] [ 1.63124669e-09 1.19891708e-09 -3.13107720e-09] [-1.63124669e-09 -1.19891708e-09 3.13107720e-09] [ 1.71455323e-10 -7.06295210e-10 -1.85877255e-09] [-1.71455323e-10 7.06295210e-10 1.85877255e-09] [-1.81343845e-09 -3.40805422e-09 2.27681674e-09] [ 1.81343845e-09 3.40805422e-09 -2.27681674e-09] [ 6.57497725e-09 -3.71044968e-09 -3.55309253e-09] [-6.57497725e-09 3.71044968e-09 3.55309253e-09] [-4.55066635e-09 9.21570882e-10 2.65444304e-09] [ 4.55066635e-09 -9.21570882e-10 -2.65444304e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.08407224e-09 -6.09034520e-09 2.89072003e-09] [ 1.08407224e-09 6.09034520e-09 -2.89072003e-09] [ 3.44574896e-10 3.63316289e-09 -1.32144876e-08] [-3.44574896e-10 -3.63316289e-09 1.32144876e-08] [-1.12872717e-08 -2.29029724e-09 4.62917433e-09] [ 1.12872717e-08 2.29029724e-09 -4.62917433e-09]] stress = [-1.76508267e-10 -1.92122310e-10 -3.68597633e-10 1.22640759e-11 2.36482308e-10 -1.24365673e-10] energy per atom = -19.69725271823564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5C2_aP32_2_2i_10i_be3i, while relaxed is AB5C2_aP32_2_2i_10i_ae3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.