element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 17:25:42 -150.992075 22.438674 BFGS: 1 17:25:42 -166.764178 18.909834 BFGS: 2 17:25:42 -182.407108 16.803766 BFGS: 3 17:25:42 -199.304489 15.637885 BFGS: 4 17:25:43 -212.499772 12.227833 BFGS: 5 17:25:43 -222.790615 11.426513 BFGS: 6 17:25:43 -232.645032 7.611794 BFGS: 7 17:25:44 -237.748112 8.508699 BFGS: 8 17:25:44 -242.357114 3.712945 BFGS: 9 17:25:45 -244.447375 3.773517 BFGS: 10 17:25:45 -245.171677 4.286189 BFGS: 11 17:25:45 -245.822857 4.579507 BFGS: 12 17:25:46 -246.486491 4.830907 BFGS: 13 17:25:46 -247.163366 5.052192 BFGS: 14 17:25:47 -247.847569 5.269144 BFGS: 15 17:25:47 -248.551918 5.473395 BFGS: 16 17:25:47 -249.285516 5.669827 BFGS: 17 17:25:48 -250.060134 5.853900 BFGS: 18 17:25:48 -250.887759 6.037707 BFGS: 19 17:25:49 -251.779805 6.221130 BFGS: 20 17:25:49 -252.751694 6.406807 BFGS: 21 17:25:49 -253.823428 6.590607 BFGS: 22 17:25:49 -255.024957 6.781103 BFGS: 23 17:25:49 -256.396386 6.982571 BFGS: 24 17:25:50 -257.992383 7.199784 BFGS: 25 17:25:50 -259.885516 7.437633 BFGS: 26 17:25:50 -262.167886 7.699992 BFGS: 27 17:25:50 -264.949668 7.989078 BFGS: 28 17:25:50 -268.347936 8.289398 BFGS: 29 17:25:50 -272.447319 8.571611 BFGS: 30 17:25:50 -277.138757 8.738758 BFGS: 31 17:25:50 -281.601365 8.579516 BFGS: 32 17:25:51 -284.106304 8.133713 BFGS: 33 17:25:51 -285.475510 7.837577 BFGS: 34 17:25:52 -286.634288 7.675408 BFGS: 35 17:25:53 -287.739693 7.575863 BFGS: 36 17:25:53 -288.823624 7.513474 BFGS: 37 17:25:54 -289.898272 7.465283 BFGS: 38 17:25:54 -290.970126 7.429548 BFGS: 39 17:25:54 -292.043849 7.396865 BFGS: 40 17:25:54 -293.112347 7.356911 BFGS: 41 17:25:55 -294.145258 7.293223 BFGS: 42 17:25:55 -295.089388 7.187426 BFGS: 43 17:25:55 -295.973291 7.078223 BFGS: 44 17:25:56 -296.900246 7.009987 BFGS: 45 17:25:57 -297.773268 6.929158 BFGS: 46 17:25:58 -298.626104 7.063658 BFGS: 47 17:25:58 -299.472736 7.238763 BFGS: 48 17:25:58 -300.316918 7.382964 BFGS: 49 17:26:00 -301.160857 7.534593 BFGS: 50 17:26:00 -302.006563 7.748873 BFGS: 51 17:26:01 -302.853245 7.926644 BFGS: 52 17:26:01 -303.702453 8.072767 BFGS: 53 17:26:02 -304.553947 8.191748 BFGS: 54 17:26:02 -305.406946 8.291180 BFGS: 55 17:26:02 -306.263893 8.368044 BFGS: 56 17:26:03 -307.128892 8.417894 BFGS: 57 17:26:03 -308.002481 8.443082 BFGS: 58 17:26:04 -308.885496 8.449306 BFGS: 59 17:26:04 -309.781910 8.426157 BFGS: 60 17:26:05 -310.690932 8.384430 BFGS: 61 17:26:05 -311.618653 8.321814 BFGS: 62 17:26:06 -312.582221 8.252943 BFGS: 63 17:26:06 -313.574311 8.194003 BFGS: 64 17:26:07 -314.669129 8.099595 BFGS: 65 17:26:07 -315.751707 7.913234 BFGS: 66 17:26:07 -316.786817 7.829947 BFGS: 67 17:26:08 -317.864709 7.733052 BFGS: 68 17:26:08 -318.998616 7.617620 BFGS: 69 17:26:08 -320.183148 7.487590 BFGS: 70 17:26:08 -321.423542 7.345227 BFGS: 71 17:26:08 -322.721617 7.191185 BFGS: 72 17:26:08 -324.076740 7.030913 BFGS: 73 17:26:09 -325.478067 7.141092 BFGS: 74 17:26:09 -326.908835 7.400801 BFGS: 75 17:26:09 -328.365690 7.667533 BFGS: 76 17:26:09 -329.841035 7.938129 BFGS: 77 17:26:09 -331.330989 8.214798 BFGS: 78 17:26:09 -332.827692 8.488464 BFGS: 79 17:26:09 -334.330843 8.766078 BFGS: 80 17:26:10 -335.836131 9.029142 BFGS: 81 17:26:10 -337.339946 9.285344 BFGS: 82 17:26:10 -338.840444 9.531757 BFGS: 83 17:26:11 -340.337833 9.769771 BFGS: 84 17:26:11 -341.833249 9.990527 BFGS: 85 17:26:12 -343.328246 10.201654 BFGS: 86 17:26:12 -344.828648 10.390241 BFGS: 87 17:26:12 -346.336814 10.566137 BFGS: 88 17:26:13 -347.870012 10.714826 BFGS: 89 17:26:13 -349.428149 10.844877 BFGS: 90 17:26:13 -350.953877 10.947340 BFGS: 91 17:26:14 -352.449658 11.021557 BFGS: 92 17:26:14 -353.923195 11.077183 BFGS: 93 17:26:15 -355.384700 11.126041 BFGS: 94 17:26:15 -356.837105 11.152656 BFGS: 95 17:26:16 -358.288153 11.164008 BFGS: 96 17:26:16 -359.744011 11.166327 BFGS: 97 17:26:17 -361.215312 11.158139 BFGS: 98 17:26:17 -362.710587 11.147690 BFGS: 99 17:26:17 -364.249339 11.127404 BFGS: 100 17:26:18 -365.854796 11.093333 BFGS: 101 17:26:18 -367.540536 11.035789 BFGS: 102 17:26:19 -369.212523 10.962129 BFGS: 103 17:26:19 -370.880860 10.847745 BFGS: 104 17:26:19 -372.562055 10.667953 BFGS: 105 17:26:20 -374.253288 10.456901 BFGS: 106 17:26:21 -375.981645 10.247700 BFGS: 107 17:26:21 -377.773890 10.062592 BFGS: 108 17:26:21 -379.633145 9.967355 BFGS: 109 17:26:22 -381.541422 10.336059 BFGS: 110 17:26:22 -383.463932 10.995084 BFGS: 111 17:26:23 -385.340046 11.617328 BFGS: 112 17:26:23 -387.115544 11.853726 BFGS: 113 17:26:24 -388.946057 12.428076 BFGS: 114 17:26:24 -390.776752 15.413598 BFGS: 115 17:26:24 -392.630993 15.522821 BFGS: 116 17:26:25 -394.491878 15.595956 BFGS: 117 17:26:25 -396.369291 15.617328 BFGS: 118 17:26:25 -398.279863 15.598857 BFGS: 119 17:26:26 -400.241443 15.550936 BFGS: 120 17:26:26 -402.241142 15.479449 BFGS: 121 17:26:27 -404.272898 15.396911 BFGS: 122 17:26:27 -406.336336 15.302526 BFGS: 123 17:26:27 -408.437418 15.199566 BFGS: 124 17:26:28 -410.576235 15.083172 BFGS: 125 17:26:28 -412.760515 14.969437 BFGS: 126 17:26:29 -414.983868 14.837390 BFGS: 127 17:26:29 -417.246123 14.691654 BFGS: 128 17:26:30 -419.546624 14.534908 BFGS: 129 17:26:30 -421.885269 14.502316 BFGS: 130 17:26:31 -424.261084 14.792908 BFGS: 131 17:26:31 -426.674623 15.074761 BFGS: 132 17:26:32 -429.125778 15.345723 BFGS: 133 17:26:32 -431.615282 15.604691 BFGS: 134 17:26:33 -434.150676 15.856527 BFGS: 135 17:26:33 -436.744405 16.078398 BFGS: 136 17:26:33 -439.408284 16.281685 BFGS: 137 17:26:33 -442.177417 16.472261 BFGS: 138 17:26:33 -445.117155 16.648817 BFGS: 139 17:26:33 -448.314628 16.820831 BFGS: 140 17:26:33 -451.854100 17.012940 BFGS: 141 17:26:33 -455.799372 17.210799 BFGS: 142 17:26:33 -460.208727 17.432730 BFGS: 143 17:26:33 -465.111459 17.637976 BFGS: 144 17:26:33 -470.373801 17.752310 BFGS: 145 17:26:33 -474.941289 17.692164 BFGS: 146 17:26:33 -478.893220 17.559956 BFGS: 147 17:26:33 -482.412101 17.395055 BFGS: 148 17:26:34 -485.591001 17.221241 BFGS: 149 17:26:34 -488.458090 17.055341 BFGS: 150 17:26:34 -491.054444 16.905667 BFGS: 151 17:26:35 -493.462381 16.764334 BFGS: 152 17:26:35 -495.758190 16.634652 BFGS: 153 17:26:35 -497.996257 16.502137 BFGS: 154 17:26:35 -500.212202 16.367893 BFGS: 155 17:26:36 -502.424520 16.231622 BFGS: 156 17:26:36 -504.642230 16.094302 BFGS: 157 17:26:36 -506.869049 15.948382 BFGS: 158 17:26:37 -509.106234 15.797995 BFGS: 159 17:26:37 -511.346582 15.644970 BFGS: 160 17:26:37 -513.591516 15.481602 BFGS: 161 17:26:37 -515.845130 15.310362 BFGS: 162 17:26:37 -518.107534 15.132933 BFGS: 163 17:26:37 -520.385050 14.952256 BFGS: 164 17:26:37 -522.681289 14.763683 BFGS: 165 17:26:37 -525.005703 14.574243 BFGS: 166 17:26:37 -527.366899 14.372579 BFGS: 167 17:26:37 -529.775863 14.165127 BFGS: 168 17:26:37 -532.245804 13.950297 BFGS: 169 17:26:37 -534.796135 13.733335 BFGS: 170 17:26:38 -537.442204 13.513821 BFGS: 171 17:26:38 -540.206664 13.287869 BFGS: 172 17:26:39 -543.123340 13.284307 BFGS: 173 17:26:39 -546.228710 13.334382 BFGS: 174 17:26:40 -549.567567 13.407436 BFGS: 175 17:26:40 -553.075732 13.499968 BFGS: 176 17:26:41 -556.814824 13.624075 BFGS: 177 17:26:41 -560.853086 13.778029 BFGS: 178 17:26:42 -565.271291 13.975897 BFGS: 179 17:26:42 -570.154052 14.200157 BFGS: 180 17:26:42 -575.613200 14.466224 BFGS: 181 17:26:42 -581.757062 14.759351 BFGS: 182 17:26:43 -588.734667 15.083563 BFGS: 183 17:26:43 -596.711028 15.415005 BFGS: 184 17:26:44 -605.894147 16.237945 BFGS: 185 17:26:44 -616.002901 17.354574 BFGS: 186 17:26:45 -626.315215 17.628636 BFGS: 187 17:26:45 -636.659879 16.338636 BFGS: 188 17:26:46 -643.508152 15.164240 BFGS: 189 17:26:46 -647.920094 15.048734 BFGS: 190 17:26:47 -651.460618 14.983204 BFGS: 191 17:26:48 -654.591554 14.930057 BFGS: 192 17:26:48 -657.487538 14.887527 BFGS: 193 17:26:49 -660.220540 14.843308 BFGS: 194 17:26:49 -662.843305 14.822703 BFGS: 195 17:26:49 -665.384991 15.265092 BFGS: 196 17:26:50 -667.863832 15.655433 BFGS: 197 17:26:50 -670.289202 16.027175 BFGS: 198 17:26:51 -672.674788 16.359625 BFGS: 199 17:26:51 -675.026575 16.681797 BFGS: 200 17:26:51 -677.351766 16.970899 BFGS: 201 17:26:51 -679.656404 17.257236 BFGS: 202 17:26:51 -681.940112 17.521557 BFGS: 203 17:26:51 -684.206733 17.775875 BFGS: 204 17:26:51 -686.456780 18.008682 BFGS: 205 17:26:51 -688.689035 18.231774 BFGS: 206 17:26:52 -690.906285 18.435122 BFGS: 207 17:26:52 -693.108447 18.631780 BFGS: 208 17:26:52 -695.296721 18.808299 BFGS: 209 17:26:52 -697.467442 18.980790 BFGS: 210 17:26:52 -699.623581 19.130402 BFGS: 211 17:26:52 -701.762103 19.271792 BFGS: 212 17:26:52 -703.884505 19.401149 BFGS: 213 17:26:52 -705.990852 19.515602 BFGS: 214 17:26:52 -708.080457 19.613505 BFGS: 215 17:26:52 -710.152663 19.712294 BFGS: 216 17:26:52 -712.206622 19.795988 BFGS: 217 17:26:53 -714.249063 19.867293 BFGS: 218 17:26:53 -716.273995 19.937960 BFGS: 219 17:26:53 -718.289759 19.996154 BFGS: 220 17:26:53 -720.293293 20.046031 BFGS: 221 17:26:53 -722.288355 20.088566 BFGS: 222 17:26:53 -724.273221 20.111887 BFGS: 223 17:26:53 -726.250519 20.134981 BFGS: 224 17:26:53 -728.222254 20.152353 BFGS: 225 17:26:53 -730.184422 20.154895 BFGS: 226 17:26:53 -732.141405 20.154687 BFGS: 227 17:26:53 -734.092459 20.141807 BFGS: 228 17:26:54 -736.040476 20.124311 BFGS: 229 17:26:54 -737.988533 20.101065 BFGS: 230 17:26:54 -739.934659 20.074272 BFGS: 231 17:26:54 -741.884008 20.044237 BFGS: 232 17:26:54 -743.833249 20.007550 BFGS: 233 17:26:54 -745.786639 19.966308 BFGS: 234 17:26:54 -747.749530 19.912580 BFGS: 235 17:26:54 -749.728500 19.852088 BFGS: 236 17:26:54 -751.723253 19.781532 BFGS: 237 17:26:54 -753.740696 19.692298 BFGS: 238 17:26:54 -755.784673 19.593248 BFGS: 239 17:26:55 -757.863165 19.474523 BFGS: 240 17:26:55 -759.983262 19.336100 BFGS: 241 17:26:55 -762.153720 19.170554 BFGS: 242 17:26:55 -764.386092 18.972118 BFGS: 243 17:26:55 -766.681671 18.735755 BFGS: 244 17:26:55 -769.054190 18.470476 BFGS: 245 17:26:55 -771.516210 18.146908 BFGS: 246 17:26:55 -774.075777 17.796626 BFGS: 247 17:26:55 -776.741848 17.376670 BFGS: 248 17:26:55 -779.524362 16.932046 BFGS: 249 17:26:55 -782.425047 16.432830 BFGS: 250 17:26:56 -785.456381 15.897583 BFGS: 251 17:26:56 -788.623348 15.665165 BFGS: 252 17:26:56 -791.937255 15.974945 BFGS: 253 17:26:56 -795.398398 16.311499 BFGS: 254 17:26:56 -799.020680 16.658334 BFGS: 255 17:26:56 -802.810180 17.032557 BFGS: 256 17:26:56 -806.775700 17.422139 BFGS: 257 17:26:56 -810.930974 17.850393 BFGS: 258 17:26:56 -815.285628 18.284214 BFGS: 259 17:26:56 -819.855616 18.737182 BFGS: 260 17:26:57 -824.647802 19.215558 BFGS: 261 17:26:57 -829.666729 19.712292 BFGS: 262 17:26:57 -834.933772 20.224046 BFGS: 263 17:26:57 -840.450263 20.747018 BFGS: 264 17:26:57 -846.227701 21.267944 BFGS: 265 17:26:57 -852.241786 21.806994 BFGS: 266 17:26:57 -858.479192 22.326204 BFGS: 267 17:26:57 -864.905191 22.837247 BFGS: 268 17:26:57 -871.471350 23.292923 BFGS: 269 17:26:58 -878.064801 23.687684 BFGS: 270 17:26:58 -884.644738 23.991749 BFGS: 271 17:26:58 -891.933217 24.396722 BFGS: 272 17:26:58 -897.212929 24.344571 BFGS: 273 17:26:58 -902.530124 24.245087 BFGS: 274 17:26:58 -907.507057 24.077201 BFGS: 275 17:26:58 -912.356707 23.887239 BFGS: 276 17:26:58 -917.031761 23.657028 BFGS: 277 17:26:58 -921.553227 23.407583 BFGS: 278 17:26:59 -925.976501 23.140146 BFGS: 279 17:26:59 -930.215670 22.849363 BFGS: 280 17:26:59 -934.430127 22.552342 BFGS: 281 17:26:59 -938.373706 22.218456 BFGS: 282 17:26:59 -942.434938 21.906927 BFGS: 283 17:26:59 -946.129010 21.536727 BFGS: 284 17:26:59 -949.947046 21.196695 BFGS: 285 17:26:59 -953.497078 20.814169 BFGS: 286 17:26:59 -957.044789 20.437630 BFGS: 287 17:27:00 -960.421195 20.039315 BFGS: 288 17:27:00 -963.744516 19.659811 BFGS: 289 17:27:00 -966.919028 19.243009 BFGS: 290 17:27:00 -970.035641 18.837810 BFGS: 291 17:27:00 -973.019452 18.408904 BFGS: 292 17:27:00 -975.934829 17.983442 BFGS: 293 17:27:00 -978.731869 17.543204 BFGS: 294 17:27:00 -981.451741 17.093382 BFGS: 295 17:27:01 -984.060444 16.631283 BFGS: 296 17:27:01 -986.592968 16.151134 BFGS: 297 17:27:01 -989.021276 15.654639 BFGS: 298 17:27:01 -991.375575 15.143752 BFGS: 299 17:27:01 -993.622452 14.616677 BFGS: 300 17:27:01 -995.802855 14.079517 BFGS: 301 17:27:01 -997.868406 13.524524 BFGS: 302 17:27:01 -999.875093 12.958055 BFGS: 303 17:27:01 -1001.765225 12.345133 BFGS: 304 17:27:02 -1003.605509 11.729915 BFGS: 305 17:27:02 -1005.319033 11.076700 BFGS: 306 17:27:02 -1006.985496 10.410021 BFGS: 307 17:27:02 -1008.531130 9.703217 BFGS: 308 17:27:02 -1010.011957 8.982687 BFGS: 309 17:27:02 -1011.389064 8.224273 BFGS: 310 17:27:02 -1012.682770 7.855052 BFGS: 311 17:27:02 -1013.887924 7.802777 BFGS: 312 17:27:02 -1014.995893 7.745301 BFGS: 313 17:27:03 -1016.030795 7.718457 BFGS: 314 17:27:03 -1016.953849 7.700906 BFGS: 315 17:27:03 -1017.821630 7.687388 BFGS: 316 17:27:03 -1018.568497 7.707736 BFGS: 317 17:27:03 -1019.279576 7.704131 BFGS: 318 17:27:03 -1019.874808 7.768382 BFGS: 319 17:27:03 -1020.455261 7.780892 BFGS: 320 17:27:03 -1020.957120 7.905949 BFGS: 321 17:27:04 -1021.485807 7.956122 BFGS: 322 17:27:04 -1022.003677 8.185362 BFGS: 323 17:27:04 -1022.637014 8.305189 BFGS: 324 17:27:04 -1023.348058 8.693043 BFGS: 325 17:27:04 -1024.315615 9.016859 BFGS: 326 17:27:05 -1025.624954 9.587361 BFGS: 327 17:27:05 -1027.035823 9.934157 BFGS: 328 17:27:06 -1028.233811 9.759289 BFGS: 329 17:27:06 -1028.900158 9.537900 BFGS: 330 17:27:07 -1029.461066 9.116102 BFGS: 331 17:27:07 -1030.075773 8.675776 BFGS: 332 17:27:08 -1030.769492 8.189705 BFGS: 333 17:27:08 -1031.725670 7.765459 BFGS: 334 17:27:09 -1032.982034 7.500268 BFGS: 335 17:27:09 -1034.642318 7.916948 BFGS: 336 17:27:09 -1036.633732 9.698759 BFGS: 337 17:27:10 -1038.902922 11.605705 BFGS: 338 17:27:10 -1041.349455 13.515919 BFGS: 339 17:27:11 -1043.936736 15.392231 BFGS: 340 17:27:11 -1046.552188 17.196322 BFGS: 341 17:27:12 -1048.996397 18.764712 BFGS: 342 17:27:12 -1051.317775 20.123571 BFGS: 343 17:27:13 -1053.557176 21.287597 BFGS: 344 17:27:13 -1055.747373 22.255479 BFGS: 345 17:27:13 -1057.930791 23.078504 BFGS: 346 17:27:14 -1060.110813 23.726798 BFGS: 347 17:27:14 -1062.314489 24.264765 BFGS: 348 17:27:14 -1064.502004 24.643348 BFGS: 349 17:27:14 -1066.721204 24.993548 BFGS: 350 17:27:15 -1068.863483 25.137866 BFGS: 351 17:27:15 -1071.056763 25.412550 BFGS: 352 17:27:15 -1073.107695 25.346337 BFGS: 353 17:27:15 -1075.219231 25.501767 BFGS: 354 17:27:16 -1077.207386 25.400154 BFGS: 355 17:27:16 -1079.191681 25.389494 BFGS: 356 17:27:16 -1081.099541 25.193835 BFGS: 357 17:27:17 -1082.999739 25.072895 BFGS: 358 17:27:17 -1084.834451 24.815531 BFGS: 359 17:27:18 -1086.657686 24.648147 BFGS: 360 17:27:18 -1088.419294 24.309186 BFGS: 361 17:27:18 -1090.178893 24.085143 BFGS: 362 17:27:19 -1091.887701 23.695054 BFGS: 363 17:27:19 -1093.596296 23.396613 BFGS: 364 17:27:20 -1095.265048 22.966049 BFGS: 365 17:27:20 -1096.932948 22.611169 BFGS: 366 17:27:20 -1098.569314 22.150384 BFGS: 367 17:27:21 -1100.201976 21.728684 BFGS: 368 17:27:21 -1101.812004 21.216716 BFGS: 369 17:27:21 -1103.417369 20.728627 BFGS: 370 17:27:22 -1105.007748 20.154429 BFGS: 371 17:27:22 -1106.594658 19.614537 BFGS: 372 17:27:23 -1108.165332 18.986487 BFGS: 373 17:27:23 -1109.730540 18.366603 BFGS: 374 17:27:23 -1111.279742 17.668596 BFGS: 375 17:27:24 -1112.818313 16.989063 BFGS: 376 17:27:24 -1114.337721 16.207336 BFGS: 377 17:27:24 -1115.845717 15.475280 BFGS: 378 17:27:25 -1117.328874 14.619965 BFGS: 379 17:27:25 -1118.794809 13.815662 BFGS: 380 17:27:25 -1120.231410 13.163478 BFGS: 381 17:27:26 -1121.642783 12.859180 BFGS: 382 17:27:26 -1123.016924 12.319347 BFGS: 383 17:27:26 -1124.351886 11.967534 BFGS: 384 17:27:27 -1125.644593 11.324008 BFGS: 385 17:27:27 -1126.888223 10.877697 BFGS: 386 17:27:27 -1128.075724 10.151149 BFGS: 387 17:27:28 -1129.204702 9.596788 BFGS: 388 17:27:28 -1130.264381 8.804319 BFGS: 389 17:27:28 -1131.253744 8.144188 BFGS: 390 17:27:29 -1132.167808 7.287529 BFGS: 391 17:27:29 -1132.996916 6.547396 BFGS: 392 17:27:29 -1133.743972 5.677682 BFGS: 393 17:27:30 -1134.405842 5.126189 BFGS: 394 17:27:30 -1134.986147 4.557469 BFGS: 395 17:27:30 -1135.487245 4.738493 BFGS: 396 17:27:31 -1135.923494 4.860383 BFGS: 397 17:27:31 -1136.301031 4.828887 BFGS: 398 17:27:32 -1136.644361 4.839310 BFGS: 399 17:27:32 -1136.965074 5.007663 BFGS: 400 17:27:32 -1137.307999 4.670994 BFGS: 401 17:27:33 -1137.568730 3.718176 BFGS: 402 17:27:33 -1137.742124 1.610147 BFGS: 403 17:27:33 -1137.845704 1.235264 BFGS: 404 17:27:34 -1137.873018 1.614571 BFGS: 405 17:27:34 -1137.881485 1.725509 BFGS: 406 17:27:35 -1137.898418 1.914124 BFGS: 407 17:27:35 -1137.954025 2.395069 BFGS: 408 17:27:36 -1138.026369 2.790242 BFGS: 409 17:27:36 -1138.135767 3.048384 BFGS: 410 17:27:36 -1138.268880 3.042701 BFGS: 411 17:27:37 -1138.458823 2.915996 BFGS: 412 17:27:37 -1138.733333 3.894448 BFGS: 413 17:27:37 -1139.008236 4.438533 BFGS: 414 17:27:37 -1139.273078 4.519406 BFGS: 415 17:27:38 -1139.501645 3.875855 BFGS: 416 17:27:38 -1139.646311 2.686149 BFGS: 417 17:27:38 -1139.727291 1.940872 BFGS: 418 17:27:38 -1139.793020 1.417487 BFGS: 419 17:27:39 -1139.854399 1.112009 BFGS: 420 17:27:39 -1139.903950 0.661757 BFGS: 421 17:27:39 -1139.921721 0.352587 BFGS: 422 17:27:40 -1139.925716 0.213097 BFGS: 423 17:27:40 -1139.926900 0.172049 BFGS: 424 17:27:41 -1139.927717 0.096260 BFGS: 425 17:27:41 -1139.928096 0.054942 BFGS: 426 17:27:41 -1139.928198 0.037721 BFGS: 427 17:27:42 -1139.928271 0.033635 BFGS: 428 17:27:42 -1139.928337 0.020325 BFGS: 429 17:27:42 -1139.928359 0.006215 BFGS: 430 17:27:42 -1139.928361 0.000944 BFGS: 431 17:27:43 -1139.928361 0.000134 BFGS: 432 17:27:43 -1139.928361 0.000040 BFGS: 433 17:27:43 -1139.928361 0.000004 BFGS: 434 17:27:43 -1139.928361 0.000002 BFGS: 435 17:27:44 -1139.928361 0.000001 BFGS: 436 17:27:44 -1139.928361 0.000000 BFGS: 437 17:27:44 -1139.928361 0.000000 BFGS: 438 17:27:44 -1139.928361 0.000000 BFGS: 439 17:27:45 -1139.928361 0.000000 BFGS: 440 17:27:45 -1139.928361 0.000000 BFGS: 441 17:27:45 -1139.928361 0.000000 Minimization converged after 441 steps. Maximum force component: 8.676365632611922e-09 eV/Angstrom Maximum stress component: 7.033477215315451e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.42070468 0.9589982 0.58791414] [0.57929532 0.0410018 0.08791414] [0.5410018 0.92070468 0.33791414] [0.4589982 0.07929532 0.83791414] [0.07929532 0.4589982 0.16208586] [0.92070468 0.5410018 0.66208586] [0.9589982 0.42070468 0.41208586] [0.0410018 0.57929532 0.91208586] [0.17070468 0.28708586 0.3339982 ] [0.82929532 0.71291414 0.8339982 ] [0.21291414 0.67070468 0.0839982 ] [0.78708586 0.32929532 0.5839982 ] [0.32929532 0.78708586 0.4160018 ] [0.67070468 0.21291414 0.9160018 ] [0.28708586 0.17070468 0.6660018 ] [0.71291414 0.82929532 0.1660018 ] [0.2910018 0.53708586 0.29570468] [0.7089982 0.46291414 0.79570468] [0.96291414 0.7910018 0.04570468] [0.03708586 0.2089982 0.54570468] [0.2089982 0.03708586 0.45429532] [0.7910018 0.96291414 0.95429532] [0.53708586 0.2910018 0.70429532] [0.46291414 0.7089982 0.20429532] [0.375 0.375 0. ] [0.625 0.625 0.5 ] [0.125 0.875 0.75 ] [0.875 0.125 0.25 ] [0.25135202 0.99864798 0.12635202] [0.74864798 0.00135202 0.62635202] [0.50135202 0.75135202 0.87635202] [0.49864798 0.24864798 0.37635202] [0.24864798 0.49864798 0.62364798] [0.75135202 0.50135202 0.12364798] [0.99864798 0.25135202 0.87364798] [0.00135202 0.74864798 0.37364798]] cellpar = Cell([[4.935165069272304, -7.757897430724843e-35, -6.669427505097514e-36], [-2.7163078519376164e-36, 4.935165069272332, -1.0002566427173835e-16], [-6.849529665765539e-35, -1.2478063443160174e-16, 4.935165069196184]]) forces = [[-2.28029936e-09 1.47118346e-09 -2.20362581e-09] [ 2.28029936e-09 -1.47118346e-09 -2.20362581e-09] [-1.47118346e-09 -2.28029936e-09 -2.20362581e-09] [ 1.47118346e-09 2.28029936e-09 -2.20362581e-09] [ 2.28029936e-09 1.47118346e-09 2.20362581e-09] [-2.28029936e-09 -1.47118346e-09 2.20362581e-09] [ 1.47118346e-09 -2.28029936e-09 2.20362581e-09] [-1.47118346e-09 2.28029936e-09 2.20362581e-09] [ 3.18894971e-10 -1.64747053e-09 -1.52072120e-09] [-3.18894971e-10 1.64747053e-09 -1.52072120e-09] [ 1.64747053e-09 3.18894971e-10 -1.52072120e-09] [-1.64747053e-09 -3.18894971e-10 -1.52072120e-09] [-3.18894971e-10 -1.64747053e-09 1.52072120e-09] [ 3.18894971e-10 1.64747053e-09 1.52072120e-09] [-1.64747053e-09 3.18894971e-10 1.52072120e-09] [ 1.64747053e-09 -3.18894971e-10 1.52072120e-09] [-2.52929806e-09 -1.88650956e-09 4.50071315e-09] [ 2.52929806e-09 1.88650956e-09 4.50071315e-09] [ 1.88650956e-09 -2.52929806e-09 4.50071315e-09] [-1.88650956e-09 2.52929806e-09 4.50071315e-09] [ 2.52929806e-09 -1.88650956e-09 -4.50071315e-09] [-2.52929806e-09 1.88650956e-09 -4.50071315e-09] [-1.88650956e-09 -2.52929806e-09 -4.50071315e-09] [ 1.88650956e-09 2.52929806e-09 -4.50071315e-09] [ 7.83586661e-10 7.83586661e-10 -1.58816930e-26] [-7.83586661e-10 -7.83586661e-10 1.58505477e-26] [-7.83586661e-10 7.83586661e-10 -1.58816930e-26] [ 7.83586661e-10 -7.83586661e-10 1.58816930e-26] [-8.67636563e-09 5.01034725e-09 1.39403118e-09] [ 8.67636563e-09 -5.01034725e-09 1.39403118e-09] [-5.01034725e-09 -8.67636563e-09 1.39403118e-09] [ 5.01034725e-09 8.67636563e-09 1.39403118e-09] [ 8.67636563e-09 5.01034725e-09 -1.39403118e-09] [-8.67636563e-09 -5.01034725e-09 -1.39403118e-09] [ 5.01034725e-09 -8.67636563e-09 -1.39403118e-09] [-5.01034725e-09 8.67636563e-09 -1.39403118e-09]] stress = [ 7.03347722e-10 7.03347722e-10 -1.34788094e-10 3.40381139e-27 1.16482935e-44 -1.56547728e-60] energy per atom = -31.664676688159066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_96_3b_ab, while relaxed is A2B_cP36_212_e_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.