element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] 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. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 15:12:59 -137.575383 23.386155 BFGS: 1 15:12:59 -152.454758 16.513651 BFGS: 2 15:12:59 -161.762063 11.933240 BFGS: 3 15:12:59 -168.005275 8.064799 BFGS: 4 15:12:59 -171.033658 5.935563 BFGS: 5 15:12:59 -172.915244 3.164521 BFGS: 6 15:12:59 -173.751749 3.852731 BFGS: 7 15:12:59 -174.368990 4.281506 BFGS: 8 15:12:59 -174.917456 4.600547 BFGS: 9 15:12:59 -175.440301 4.860877 BFGS: 10 15:12:59 -175.954132 5.086852 BFGS: 11 15:12:59 -176.466050 5.291367 BFGS: 12 15:12:59 -176.979234 5.482058 BFGS: 13 15:12:59 -177.494928 5.663895 BFGS: 14 15:12:59 -178.013118 5.840540 BFGS: 15 15:12:59 -178.532040 6.022407 BFGS: 16 15:12:59 -179.053318 6.196305 BFGS: 17 15:12:59 -179.576400 6.368116 BFGS: 18 15:12:59 -180.101998 6.537839 BFGS: 19 15:12:59 -180.631450 6.705287 BFGS: 20 15:12:59 -181.164503 6.870319 BFGS: 21 15:13:00 -181.701912 7.033240 BFGS: 22 15:13:00 -182.244755 7.194179 BFGS: 23 15:13:00 -182.794454 7.352153 BFGS: 24 15:13:00 -183.350460 7.507763 BFGS: 25 15:13:00 -183.913498 7.661037 BFGS: 26 15:13:00 -184.484432 7.812119 BFGS: 27 15:13:00 -185.064669 7.960948 BFGS: 28 15:13:00 -185.654188 8.107590 BFGS: 29 15:13:00 -186.253757 8.252131 BFGS: 30 15:13:00 -186.864260 8.401089 BFGS: 31 15:13:00 -187.486700 8.543376 BFGS: 32 15:13:00 -188.122395 8.704897 BFGS: 33 15:13:00 -188.770034 8.841875 BFGS: 34 15:13:00 -189.432479 8.983628 BFGS: 35 15:13:00 -190.110043 9.125196 BFGS: 36 15:13:00 -190.803644 9.267768 BFGS: 37 15:13:00 -191.515001 9.398143 BFGS: 38 15:13:00 -192.245243 9.532802 BFGS: 39 15:13:00 -192.995399 9.660289 BFGS: 40 15:13:00 -193.766128 9.795665 BFGS: 41 15:13:00 -194.558423 9.920506 BFGS: 42 15:13:00 -195.374250 10.043351 BFGS: 43 15:13:00 -196.214142 10.164044 BFGS: 44 15:13:01 -197.079831 10.283631 BFGS: 45 15:13:01 -197.973619 10.399730 BFGS: 46 15:13:01 -198.896312 10.513060 BFGS: 47 15:13:01 -199.850186 10.630721 BFGS: 48 15:13:01 -200.837156 10.740498 BFGS: 49 15:13:01 -201.859993 10.843207 BFGS: 50 15:13:01 -202.920199 10.943492 BFGS: 51 15:13:01 -204.020269 11.037162 BFGS: 52 15:13:01 -205.162668 11.125275 BFGS: 53 15:13:01 -206.350133 11.215156 BFGS: 54 15:13:01 -207.584577 11.295421 BFGS: 55 15:13:01 -208.869877 11.361670 BFGS: 56 15:13:01 -210.208241 11.416012 BFGS: 57 15:13:01 -211.600545 11.455255 BFGS: 58 15:13:01 -213.049586 11.488771 BFGS: 59 15:13:01 -214.553412 11.498811 BFGS: 60 15:13:01 -216.111630 11.479455 BFGS: 61 15:13:01 -217.715782 11.427747 BFGS: 62 15:13:01 -219.357309 11.340845 BFGS: 63 15:13:02 -221.022339 11.194412 BFGS: 64 15:13:02 -222.675622 10.982544 BFGS: 65 15:13:02 -224.266738 10.698661 BFGS: 66 15:13:02 -225.747273 10.357450 BFGS: 67 15:13:02 -227.092377 9.990171 BFGS: 68 15:13:02 -228.306006 9.617743 BFGS: 69 15:13:02 -229.416884 9.279513 BFGS: 70 15:13:02 -230.458312 8.985107 BFGS: 71 15:13:02 -231.456186 9.098950 BFGS: 72 15:13:02 -232.428175 9.236823 BFGS: 73 15:13:02 -233.384246 9.378975 BFGS: 74 15:13:02 -234.332615 9.528144 BFGS: 75 15:13:02 -235.277517 9.683429 BFGS: 76 15:13:02 -236.221412 9.844049 BFGS: 77 15:13:03 -237.165578 10.009327 BFGS: 78 15:13:03 -238.110538 10.178937 BFGS: 79 15:13:03 -239.055924 10.351881 BFGS: 80 15:13:03 -240.001974 10.536857 BFGS: 81 15:13:04 -240.949123 10.725840 BFGS: 82 15:13:04 -241.892046 10.907530 BFGS: 83 15:13:04 -242.833789 11.102233 BFGS: 84 15:13:04 -243.776265 11.284768 BFGS: 85 15:13:04 -244.717285 11.471138 BFGS: 86 15:13:05 -245.658078 11.662310 BFGS: 87 15:13:05 -246.594017 11.858465 BFGS: 88 15:13:05 -247.527219 12.335896 BFGS: 89 15:13:05 -248.457912 13.060156 BFGS: 90 15:13:06 -249.384346 13.803686 BFGS: 91 15:13:06 -250.306159 14.566405 BFGS: 92 15:13:06 -251.222857 15.347543 BFGS: 93 15:13:07 -252.134917 16.147978 BFGS: 94 15:13:07 -253.041745 16.967705 BFGS: 95 15:13:07 -253.942197 17.809133 BFGS: 96 15:13:07 -254.835897 18.662969 BFGS: 97 15:13:07 -255.724379 19.533692 BFGS: 98 15:13:08 -256.604530 20.425103 BFGS: 99 15:13:08 -257.476375 21.332905 BFGS: 100 15:13:08 -258.338985 22.255110 BFGS: 101 15:13:09 -259.192784 23.193093 BFGS: 102 15:13:09 -260.037913 24.148506 BFGS: 103 15:13:09 -260.874038 25.113872 BFGS: 104 15:13:09 -261.699259 26.089324 BFGS: 105 15:13:09 -262.515016 27.076766 BFGS: 106 15:13:10 -263.320865 28.075775 BFGS: 107 15:13:10 -264.117035 29.082861 BFGS: 108 15:13:10 -264.903530 30.090412 BFGS: 109 15:13:11 -265.680542 31.109044 BFGS: 110 15:13:11 -266.446690 32.132169 BFGS: 111 15:13:11 -267.202628 33.153703 BFGS: 112 15:13:11 -267.946852 34.183246 BFGS: 113 15:13:11 -268.681215 35.214939 BFGS: 114 15:13:11 -269.406057 36.247893 BFGS: 115 15:13:12 -270.121756 37.281101 BFGS: 116 15:13:12 -270.829049 38.317985 BFGS: 117 15:13:12 -271.528283 39.349833 BFGS: 118 15:13:12 -272.221571 40.386833 BFGS: 119 15:13:12 -272.908261 41.415641 BFGS: 120 15:13:12 -273.590170 42.445924 BFGS: 121 15:13:13 -274.267481 43.475579 BFGS: 122 15:13:13 -274.940726 44.503691 BFGS: 123 15:13:13 -275.609963 45.522957 BFGS: 124 15:13:13 -276.274773 46.552829 BFGS: 125 15:13:14 -276.937009 47.577400 BFGS: 126 15:13:14 -277.598219 48.613456 BFGS: 127 15:13:14 -278.257451 49.646603 BFGS: 128 15:13:15 -278.915011 50.689999 BFGS: 129 15:13:15 -279.570795 51.731976 BFGS: 130 15:13:15 -280.224713 52.781644 BFGS: 131 15:13:16 -280.877321 53.832244 BFGS: 132 15:13:16 -281.528204 54.889951 BFGS: 133 15:13:16 -282.177018 55.948538 BFGS: 134 15:13:17 -282.824696 57.013726 BFGS: 135 15:13:17 -283.470568 58.076441 BFGS: 136 15:13:18 -284.114259 59.146588 BFGS: 137 15:13:18 -284.756516 60.216846 BFGS: 138 15:13:18 -285.396866 61.290519 BFGS: 139 15:13:19 -286.036547 62.364418 BFGS: 140 15:13:19 -286.676553 63.443801 BFGS: 141 15:13:19 -287.317730 64.529500 BFGS: 142 15:13:20 -287.959479 65.617723 BFGS: 143 15:13:20 -288.605791 66.714880 BFGS: 144 15:13:20 -289.256299 67.832210 BFGS: 145 15:13:21 -289.911517 68.957791 BFGS: 146 15:13:21 -290.570158 70.106079 BFGS: 147 15:13:21 -291.236851 71.277173 BFGS: 148 15:13:21 -291.936987 72.483071 BFGS: 149 15:13:22 -292.702580 73.665433 BFGS: 150 15:13:22 -293.580640 74.945345 BFGS: 151 15:13:23 -294.622513 76.024414 BFGS: 152 15:13:23 -295.984345 77.863395 BFGS: 153 15:13:23 -297.336059 79.643884 BFGS: 154 15:13:24 -298.574345 81.776361 BFGS: 155 15:13:24 -299.858364 82.952669 BFGS: 156 15:13:24 -301.000645 83.924169 BFGS: 157 15:13:25 -302.010011 84.708003 BFGS: 158 15:13:25 -302.912215 85.346787 BFGS: 159 15:13:25 -303.733262 85.891052 BFGS: 160 15:13:26 -304.498564 86.376299 BFGS: 161 15:13:26 -305.225161 86.828395 BFGS: 162 15:13:26 -305.926003 87.263551 BFGS: 163 15:13:26 -306.611023 87.692772 BFGS: 164 15:13:27 -307.285214 88.131295 BFGS: 165 15:13:27 -307.954582 88.582812 BFGS: 166 15:13:27 -308.620707 89.035504 BFGS: 167 15:13:27 -309.289133 89.500871 BFGS: 168 15:13:28 -309.963681 89.977642 BFGS: 169 15:13:28 -310.648495 90.463498 BFGS: 170 15:13:28 -311.349115 90.959713 BFGS: 171 15:13:29 -312.075332 91.453120 BFGS: 172 15:13:29 -312.839027 91.933746 BFGS: 173 15:13:29 -313.657932 92.384482 BFGS: 174 15:13:29 -314.556087 92.781195 BFGS: 175 15:13:30 -315.568865 93.086575 BFGS: 176 15:13:30 -316.744011 93.255526 BFGS: 177 15:13:30 -318.150900 93.205855 BFGS: 178 15:13:31 -319.892150 92.836530 BFGS: 179 15:13:31 -322.105386 92.006520 BFGS: 180 15:13:32 -324.975860 90.549092 BFGS: 181 15:13:33 -328.588908 88.366464 BFGS: 182 15:13:33 -332.145958 86.022587 BFGS: 183 15:13:33 -335.663380 83.640677 BFGS: 184 15:13:34 -339.162406 81.295145 BFGS: 185 15:13:35 -342.635099 79.045754 BFGS: 186 15:13:35 -346.098009 76.898811 BFGS: 187 15:13:36 -349.539093 74.886432 BFGS: 188 15:13:36 -352.986977 72.972954 BFGS: 189 15:13:36 -356.413773 71.168962 BFGS: 190 15:13:36 -359.873493 69.424631 BFGS: 191 15:13:36 -363.329542 67.764870 BFGS: 192 15:13:36 -366.826913 66.122122 BFGS: 193 15:13:36 -370.306241 64.526836 BFGS: 194 15:13:36 -373.808111 62.903784 BFGS: 195 15:13:36 -377.249444 61.307585 BFGS: 196 15:13:36 -380.684771 59.644985 BFGS: 197 15:13:36 -384.023866 57.990131 BFGS: 198 15:13:36 -387.364476 56.237455 BFGS: 199 15:13:36 -390.621119 54.544373 BFGS: 200 15:13:36 -393.920940 52.755871 BFGS: 201 15:13:36 -397.152591 51.099308 BFGS: 202 15:13:36 -400.470968 49.349395 BFGS: 203 15:13:36 -403.736870 47.794635 BFGS: 204 15:13:37 -407.135153 46.145928 BFGS: 205 15:13:37 -410.509981 44.736165 BFGS: 206 15:13:37 -414.060642 43.262496 BFGS: 207 15:13:37 -417.646112 42.023378 BFGS: 208 15:13:37 -421.461793 40.785623 BFGS: 209 15:13:38 -425.415479 39.773655 BFGS: 210 15:13:38 -429.665684 38.850272 BFGS: 211 15:13:38 -433.777587 38.168491 BFGS: 212 15:13:39 -437.782997 37.632045 BFGS: 213 15:13:39 -441.679122 37.182195 BFGS: 214 15:13:39 -445.856400 36.537943 BFGS: 215 15:13:40 -449.804899 35.600112 BFGS: 216 15:13:40 -452.896007 34.441840 BFGS: 217 15:13:40 -455.435271 33.124897 BFGS: 218 15:13:41 -457.880829 31.671078 BFGS: 219 15:13:41 -460.295155 30.147551 BFGS: 220 15:13:41 -462.655995 28.622784 BFGS: 221 15:13:42 -464.954308 27.147120 BFGS: 222 15:13:42 -467.192645 25.752425 BFGS: 223 15:13:42 -469.381007 25.290218 BFGS: 224 15:13:43 -471.543710 25.493677 BFGS: 225 15:13:43 -473.714231 25.688516 BFGS: 226 15:13:44 -475.905566 25.879201 BFGS: 227 15:13:44 -478.034410 26.050167 BFGS: 228 15:13:44 -480.116272 26.222450 BFGS: 229 15:13:45 -482.158277 26.388447 BFGS: 230 15:13:45 -484.164973 26.541629 BFGS: 231 15:13:45 -486.141276 26.683595 BFGS: 232 15:13:46 -488.087092 26.810501 BFGS: 233 15:13:47 -489.997901 26.922359 BFGS: 234 15:13:47 -491.866372 27.013219 BFGS: 235 15:13:47 -493.680177 27.089654 BFGS: 236 15:13:48 -495.422102 27.127879 BFGS: 237 15:13:48 -497.087176 27.136352 BFGS: 238 15:13:48 -498.723037 27.105307 BFGS: 239 15:13:49 -500.407969 27.041092 BFGS: 240 15:13:49 -502.156378 26.947401 BFGS: 241 15:13:50 -503.982088 26.835206 BFGS: 242 15:13:50 -505.900030 26.661597 BFGS: 243 15:13:50 -507.930248 26.428056 BFGS: 244 15:13:51 -510.088616 26.142969 BFGS: 245 15:13:51 -512.388038 25.800295 BFGS: 246 15:13:52 -514.837160 25.382347 BFGS: 247 15:13:52 -517.440438 24.894917 BFGS: 248 15:13:52 -520.185778 24.337158 BFGS: 249 15:13:53 -522.909476 23.730882 BFGS: 250 15:13:53 -525.662744 23.079936 BFGS: 251 15:13:54 -528.487054 22.384830 BFGS: 252 15:13:54 -531.399173 21.638626 BFGS: 253 15:13:55 -534.390450 20.842490 BFGS: 254 15:13:55 -537.341954 20.055126 BFGS: 255 15:13:56 -540.045303 19.366598 BFGS: 256 15:13:56 -542.441997 18.831316 BFGS: 257 15:13:56 -544.694454 18.408861 BFGS: 258 15:13:57 -546.873188 18.109289 BFGS: 259 15:13:57 -549.060999 17.921409 BFGS: 260 15:13:58 -551.206631 17.791886 BFGS: 261 15:13:58 -553.361975 17.687332 BFGS: 262 15:13:59 -555.323251 17.532236 BFGS: 263 15:13:59 -557.236963 17.335480 BFGS: 264 15:13:59 -558.854297 17.047900 BFGS: 265 15:14:00 -560.412617 16.735436 BFGS: 266 15:14:00 -561.724478 16.354869 BFGS: 267 15:14:01 -562.958507 15.966380 BFGS: 268 15:14:01 -564.026355 15.531956 BFGS: 269 15:14:01 -565.006624 15.097050 BFGS: 270 15:14:02 -565.882358 14.617838 BFGS: 271 15:14:02 -566.673652 14.123131 BFGS: 272 15:14:02 -567.393010 13.600517 BFGS: 273 15:14:03 -568.050113 13.053004 BFGS: 274 15:14:03 -568.656024 12.482340 BFGS: 275 15:14:04 -569.219177 11.881224 BFGS: 276 15:14:04 -569.746663 11.328981 BFGS: 277 15:14:05 -570.244443 11.410619 BFGS: 278 15:14:05 -570.717241 11.469853 BFGS: 279 15:14:06 -571.169051 11.514647 BFGS: 280 15:14:06 -571.603206 11.537668 BFGS: 281 15:14:06 -572.021121 11.541972 BFGS: 282 15:14:07 -572.424472 11.507255 BFGS: 283 15:14:07 -572.813847 11.436764 BFGS: 284 15:14:07 -573.189653 11.329405 BFGS: 285 15:14:08 -573.551232 11.171724 BFGS: 286 15:14:09 -573.898008 10.966516 BFGS: 287 15:14:09 -574.228415 10.700318 BFGS: 288 15:14:09 -574.540894 10.366656 BFGS: 289 15:14:10 -574.834590 9.965798 BFGS: 290 15:14:10 -575.107983 9.495264 BFGS: 291 15:14:10 -575.358579 8.958555 BFGS: 292 15:14:11 -575.586677 8.337064 BFGS: 293 15:14:11 -575.793081 7.634185 BFGS: 294 15:14:11 -575.980639 6.816441 BFGS: 295 15:14:12 -576.152935 5.936196 BFGS: 296 15:14:13 -576.302850 5.359763 BFGS: 297 15:14:13 -576.499074 4.820426 BFGS: 298 15:14:13 -576.639310 4.794301 BFGS: 299 15:14:14 -576.770075 4.652515 BFGS: 300 15:14:15 -576.897575 4.597592 BFGS: 301 15:14:15 -577.058297 4.289066 BFGS: 302 15:14:15 -577.206471 3.616837 BFGS: 303 15:14:16 -577.322817 3.238936 BFGS: 304 15:14:17 -577.388840 3.450488 BFGS: 305 15:14:17 -577.434780 3.676499 BFGS: 306 15:14:18 -577.511279 3.896678 BFGS: 307 15:14:18 -577.604786 3.740563 BFGS: 308 15:14:19 -577.696466 3.716851 BFGS: 309 15:14:19 -577.754902 3.580026 BFGS: 310 15:14:20 -577.784890 3.341941 BFGS: 311 15:14:20 -577.798109 3.155328 BFGS: 312 15:14:21 -577.806794 2.943234 BFGS: 313 15:14:22 -577.810425 2.918904 BFGS: 314 15:14:22 -577.821274 2.784733 BFGS: 315 15:14:23 -577.835895 2.592396 BFGS: 316 15:14:23 -577.853894 2.377320 BFGS: 317 15:14:24 -577.868869 2.203120 BFGS: 318 15:14:24 -577.874396 2.215423 BFGS: 319 15:14:25 -577.876188 2.261934 BFGS: 320 15:14:26 -577.876994 2.303177 BFGS: 321 15:14:26 -577.877351 2.341297 BFGS: 322 15:14:27 -577.877509 2.360995 BFGS: 323 15:14:27 -577.877729 2.393454 BFGS: 324 15:14:28 -577.877986 2.416199 BFGS: 325 15:14:28 -577.878967 2.470074 BFGS: 326 15:14:29 -577.881183 2.540654 BFGS: 327 15:14:29 -577.887034 2.643145 BFGS: 328 15:14:29 -577.900575 2.743644 BFGS: 329 15:14:29 -577.928457 2.816560 BFGS: 330 15:14:30 -577.965364 2.643940 BFGS: 331 15:14:30 -577.997881 2.279215 BFGS: 332 15:14:30 -578.006109 2.197763 BFGS: 333 15:14:31 -578.006917 2.116506 BFGS: 334 15:14:31 -578.006950 2.098846 BFGS: 335 15:14:32 -578.006959 2.094526 BFGS: 336 15:14:32 -578.006975 2.085491 BFGS: 337 15:14:32 -578.006990 2.080835 BFGS: 338 15:14:33 -578.007056 2.067329 BFGS: 339 15:14:34 -578.007202 2.049202 BFGS: 340 15:14:34 -578.007613 2.017572 BFGS: 341 15:14:34 -578.008663 1.967776 BFGS: 342 15:14:35 -578.011445 1.992487 BFGS: 343 15:14:36 -578.018706 2.066316 BFGS: 344 15:14:36 -578.037316 2.187709 BFGS: 345 15:14:37 -578.088576 2.400680 BFGS: 346 15:14:37 -578.202176 2.677696 BFGS: 347 15:14:37 -578.329645 2.843060 BFGS: 348 15:14:38 -578.472974 2.938462 BFGS: 349 15:14:38 -578.627220 2.988551 BFGS: 350 15:14:39 -578.788655 3.004285 BFGS: 351 15:14:39 -578.957214 2.982281 BFGS: 352 15:14:40 -579.128826 2.933484 BFGS: 353 15:14:40 -579.304114 2.853938 BFGS: 354 15:14:40 -579.479254 2.756411 BFGS: 355 15:14:41 -579.654336 2.634345 BFGS: 356 15:14:41 -579.828771 2.492151 BFGS: 357 15:14:42 -580.003084 2.330652 BFGS: 358 15:14:42 -580.179428 2.163496 BFGS: 359 15:14:43 -580.319618 2.253951 BFGS: 360 15:14:43 -580.491775 1.737083 BFGS: 361 15:14:43 -580.632943 1.515225 BFGS: 362 15:14:44 -580.801521 1.168744 BFGS: 363 15:14:45 -580.948861 1.268960 BFGS: 364 15:14:45 -581.317054 1.360462 BFGS: 365 15:14:45 -582.149152 2.097557 BFGS: 366 15:14:46 -583.521164 2.896297 BFGS: 367 15:14:46 -585.242615 4.381275 BFGS: 368 15:14:47 -586.510356 6.248968 BFGS: 369 15:14:47 -587.897181 7.966131 BFGS: 370 15:14:47 -589.334202 9.657746 BFGS: 371 15:14:48 -590.689852 11.079592 BFGS: 372 15:14:48 -591.954848 12.269354 BFGS: 373 15:14:49 -593.177870 13.308844 BFGS: 374 15:14:49 -594.379933 14.229271 BFGS: 375 15:14:50 -595.571720 15.037540 BFGS: 376 15:14:50 -596.759641 15.759953 BFGS: 377 15:14:51 -597.944787 16.394402 BFGS: 378 15:14:51 -599.130990 16.957712 BFGS: 379 15:14:51 -600.311602 17.440130 BFGS: 380 15:14:52 -601.486883 17.861532 BFGS: 381 15:14:52 -602.652326 18.197033 BFGS: 382 15:14:53 -603.813015 18.494420 BFGS: 383 15:14:53 -604.958801 18.716910 BFGS: 384 15:14:53 -606.093951 18.909626 BFGS: 385 15:14:54 -607.214686 19.054536 BFGS: 386 15:14:54 -608.325429 19.179424 BFGS: 387 15:14:54 -609.424151 19.275787 BFGS: 388 15:14:55 -610.517705 19.367904 BFGS: 389 15:14:55 -611.603983 19.458230 BFGS: 390 15:14:55 -612.684336 19.534339 BFGS: 391 15:14:56 -613.762946 19.600317 BFGS: 392 15:14:56 -614.844201 19.675259 BFGS: 393 15:14:56 -615.923153 19.728427 BFGS: 394 15:14:57 -617.003738 19.756847 BFGS: 395 15:14:57 -618.081092 19.779555 BFGS: 396 15:14:58 -619.142240 19.767700 BFGS: 397 15:14:58 -620.189497 19.750400 BFGS: 398 15:14:59 -621.223833 19.720599 BFGS: 399 15:14:59 -622.243362 19.646329 BFGS: 400 15:15:00 -623.247758 19.527275 BFGS: 401 15:15:00 -624.238226 19.374454 BFGS: 402 15:15:01 -625.212980 19.196883 BFGS: 403 15:15:01 -626.172455 18.963581 BFGS: 404 15:15:01 -627.117755 18.683539 BFGS: 405 15:15:02 -628.048519 18.344123 BFGS: 406 15:15:02 -628.967184 17.934551 BFGS: 407 15:15:03 -629.874012 17.458749 BFGS: 408 15:15:03 -630.771138 17.119804 BFGS: 409 15:15:04 -631.665569 16.897335 BFGS: 410 15:15:04 -632.565221 16.585929 BFGS: 411 15:15:04 -633.480864 16.196641 BFGS: 412 15:15:05 -634.390120 15.732827 BFGS: 413 15:15:05 -635.283726 15.159549 BFGS: 414 15:15:06 -636.172525 14.507674 BFGS: 415 15:15:06 -637.041739 13.794534 BFGS: 416 15:15:06 -637.924835 12.945162 BFGS: 417 15:15:07 -638.800530 11.943100 BFGS: 418 15:15:07 -639.679134 10.810471 BFGS: 419 15:15:07 -640.544596 9.500978 BFGS: 420 15:15:08 -641.358065 8.117030 BFGS: 421 15:15:08 -642.028100 6.762425 BFGS: 422 15:15:09 -642.590246 5.521905 BFGS: 423 15:15:09 -643.058536 4.317431 BFGS: 424 15:15:10 -643.455159 3.258038 BFGS: 425 15:15:10 -643.784436 2.712316 BFGS: 426 15:15:10 -644.060921 2.238100 BFGS: 427 15:15:11 -644.264449 1.821969 BFGS: 428 15:15:11 -644.413958 1.645065 BFGS: 429 15:15:12 -644.530774 1.509966 BFGS: 430 15:15:12 -644.622082 1.450841 BFGS: 431 15:15:12 -644.698256 1.366571 BFGS: 432 15:15:13 -644.761538 1.522600 BFGS: 433 15:15:13 -644.817858 1.574069 BFGS: 434 15:15:14 -644.868407 1.718027 BFGS: 435 15:15:14 -644.916378 1.823706 BFGS: 436 15:15:15 -644.962621 1.948068 BFGS: 437 15:15:15 -645.008687 2.061675 BFGS: 438 15:15:15 -645.055105 2.175866 BFGS: 439 15:15:16 -645.102698 2.286224 BFGS: 440 15:15:16 -645.151749 2.402311 BFGS: 441 15:15:16 -645.205027 2.515438 BFGS: 442 15:15:17 -645.264140 2.618180 BFGS: 443 15:15:17 -645.329451 2.704621 BFGS: 444 15:15:18 -645.401748 2.783042 BFGS: 445 15:15:18 -645.482321 2.845450 BFGS: 446 15:15:18 -645.572364 2.892439 BFGS: 447 15:15:19 -645.672933 2.923130 BFGS: 448 15:15:19 -645.784269 2.937817 BFGS: 449 15:15:20 -645.907027 2.939889 BFGS: 450 15:15:20 -646.041281 2.930305 BFGS: 451 15:15:20 -646.187825 2.903386 BFGS: 452 15:15:21 -646.346935 2.865111 BFGS: 453 15:15:21 -646.520216 2.822261 BFGS: 454 15:15:22 -646.706800 2.762378 BFGS: 455 15:15:22 -646.906790 2.690736 BFGS: 456 15:15:23 -647.119388 2.616221 BFGS: 457 15:15:23 -647.345464 2.536795 BFGS: 458 15:15:24 -647.585640 2.530269 BFGS: 459 15:15:24 -647.839502 2.713151 BFGS: 460 15:15:25 -648.106479 2.894208 BFGS: 461 15:15:25 -648.386908 3.081457 BFGS: 462 15:15:25 -648.681526 3.308499 BFGS: 463 15:15:26 -648.991533 3.504519 BFGS: 464 15:15:26 -649.315701 3.704517 BFGS: 465 15:15:27 -649.655481 3.913542 BFGS: 466 15:15:27 -650.011394 4.137553 BFGS: 467 15:15:28 -650.380763 4.357335 BFGS: 468 15:15:28 -650.764561 4.580251 BFGS: 469 15:15:28 -651.163170 4.805972 BFGS: 470 15:15:29 -651.577006 5.043782 BFGS: 471 15:15:29 -652.007141 5.288620 BFGS: 472 15:15:30 -652.454350 5.524797 BFGS: 473 15:15:30 -652.920735 5.780099 BFGS: 474 15:15:31 -653.403882 6.031137 BFGS: 475 15:15:31 -653.903707 6.286526 BFGS: 476 15:15:31 -654.419500 6.537347 BFGS: 477 15:15:32 -654.952226 6.790929 BFGS: 478 15:15:32 -655.504402 7.053186 BFGS: 479 15:15:33 -656.072863 7.313533 BFGS: 480 15:15:33 -656.658789 7.571119 BFGS: 481 15:15:33 -657.263719 7.835818 BFGS: 482 15:15:34 -657.886448 8.103443 BFGS: 483 15:15:34 -658.526775 8.368611 BFGS: 484 15:15:35 -659.185699 8.644658 BFGS: 485 15:15:35 -659.861687 8.914804 BFGS: 486 15:15:35 -660.555199 9.173645 BFGS: 487 15:15:36 -661.267338 9.433280 BFGS: 488 15:15:36 -661.997515 9.694704 BFGS: 489 15:15:36 -662.744959 9.952424 BFGS: 490 15:15:37 -663.509435 10.212056 BFGS: 491 15:15:37 -664.289976 10.449977 BFGS: 492 15:15:37 -665.087521 10.692829 BFGS: 493 15:15:38 -665.902008 10.915069 BFGS: 494 15:15:38 -666.729684 11.122746 BFGS: 495 15:15:39 -667.567964 11.325481 BFGS: 496 15:15:39 -668.414792 11.487215 BFGS: 497 15:15:39 -669.269714 11.626854 BFGS: 498 15:15:40 -670.130291 11.739393 BFGS: 499 15:15:40 -670.992932 11.823289 BFGS: 500 15:15:41 -671.854663 11.867857 BFGS: 501 15:15:41 -672.711770 11.861931 BFGS: 502 15:15:42 -673.562100 11.812867 BFGS: 503 15:15:42 -674.402459 11.715354 BFGS: 504 15:15:43 -675.230400 11.577834 BFGS: 505 15:15:43 -676.040313 11.374839 BFGS: 506 15:15:44 -676.829909 11.115080 BFGS: 507 15:15:44 -677.596179 10.813074 BFGS: 508 15:15:45 -678.334392 10.432816 BFGS: 509 15:15:45 -679.042935 9.993202 BFGS: 510 15:15:45 -679.720548 9.497455 BFGS: 511 15:15:46 -680.360371 8.940805 BFGS: 512 15:15:46 -680.960547 8.336710 BFGS: 513 15:15:47 -681.518673 7.675245 BFGS: 514 15:15:47 -682.032220 6.950159 BFGS: 515 15:15:47 -682.499357 6.171769 BFGS: 516 15:15:48 -682.915734 5.352552 BFGS: 517 15:15:48 -683.277541 4.476064 BFGS: 518 15:15:48 -683.582110 3.575650 BFGS: 519 15:15:49 -683.825514 2.633019 BFGS: 520 15:15:49 -684.004171 1.694212 BFGS: 521 15:15:49 -684.111769 0.928182 BFGS: 522 15:15:50 -684.142789 0.426926 BFGS: 523 15:15:50 -684.144468 0.368865 BFGS: 524 15:15:51 -684.146984 0.264559 BFGS: 525 15:15:51 -684.147400 0.180129 BFGS: 526 15:15:51 -684.148089 0.104833 BFGS: 527 15:15:52 -684.148389 0.041695 BFGS: 528 15:15:52 -684.148445 0.015287 BFGS: 529 15:15:53 -684.148450 0.005049 BFGS: 530 15:15:53 -684.148451 0.002743 BFGS: 531 15:15:54 -684.148451 0.000497 BFGS: 532 15:15:54 -684.148451 0.000254 BFGS: 533 15:15:54 -684.148451 0.000094 BFGS: 534 15:15:55 -684.148451 0.000015 BFGS: 535 15:15:55 -684.148451 0.000001 BFGS: 536 15:15:56 -684.148451 0.000000 BFGS: 537 15:15:57 -684.148451 0.000000 BFGS: 538 15:15:57 -684.148451 0.000000 Minimization converged after 538 steps. Maximum force component: 5.471268882124413e-09 eV/Angstrom Maximum stress component: 3.860352412448504e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.07112115e-17 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 8.07225550e-13 8.39188382e-17] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 6.22056643e-17] [4.74053359e-01 5.00000000e-01 6.44998406e-02] [2.59466414e-02 5.00000000e-01 5.64499841e-01] [5.25946641e-01 5.84661405e-13 4.35500159e-01] [9.74053359e-01 1.00000000e+00 9.35500159e-01] [9.74053359e-01 5.84689561e-13 5.64499841e-01] [5.25946641e-01 1.00000000e+00 6.44998406e-02] [2.59466414e-02 5.00000000e-01 9.35500159e-01] [4.74053359e-01 5.00000000e-01 4.35500159e-01] [8.42476303e-01 0.00000000e+00 2.50000000e-01] [6.57523697e-01 0.00000000e+00 7.50000000e-01] [1.57523697e-01 5.00000000e-01 2.50000000e-01] [3.42476303e-01 5.00000000e-01 7.50000000e-01] [3.81234206e-01 0.00000000e+00 2.50000000e-01] [1.18765794e-01 0.00000000e+00 7.50000000e-01] [6.18765794e-01 5.00000000e-01 2.50000000e-01] [8.81234206e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.74164567009425, 4.212424460491542e-32, 4.077547809699749e-15], [0.0, 2.4278726399366133, 1.4692578786758412e-17], [0.0, 4.3162079898543206e-18, 3.4534083165852594]]) forces = [[ 0.00000000e+00 -8.74183764e-28 -6.99436517e-10] [ 0.00000000e+00 -9.04827825e-28 -6.99436517e-10] [-1.69473287e-29 9.04827825e-28 6.99436517e-10] [ 0.00000000e+00 9.04827825e-28 6.99436517e-10] [-1.69473287e-29 -2.23670297e-10 -1.37536320e-27] [-1.01683972e-28 2.23670297e-10 1.35356913e-27] [-3.38946573e-29 -2.23670297e-10 -1.35356913e-27] [-6.77893146e-29 2.23670297e-10 1.35356913e-27] [ 4.17589849e-10 -1.15388213e-09 3.68285814e-10] [-4.17589849e-10 1.15388213e-09 3.68285814e-10] [-4.17589849e-10 -1.15388213e-09 -3.68285814e-10] [ 4.17589849e-10 1.15388213e-09 -3.68285814e-10] [ 4.17589849e-10 -1.15388213e-09 3.68285814e-10] [-4.17589849e-10 1.15388213e-09 3.68285814e-10] [-4.17589849e-10 -1.15388213e-09 -3.68285814e-10] [ 4.17589849e-10 1.15388213e-09 -3.68285814e-10] [ 2.59648063e-10 1.01823118e-42 9.85628666e-26] [-2.59648063e-10 -1.01823118e-42 -9.85628666e-26] [-2.59648063e-10 -1.01823118e-42 -9.85628666e-26] [ 2.59648063e-10 1.01823118e-42 9.85628666e-26] [ 5.47126888e-09 2.14560297e-41 2.07690340e-24] [-5.47126888e-09 -2.14560297e-41 -2.07690340e-24] [-5.47126888e-09 -2.14560297e-41 -2.07690340e-24] [ 5.47126888e-09 2.14560297e-41 2.07690340e-24]] stress = [-3.05811875e-10 -1.75089700e-10 -3.86035241e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.506185454292037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oI24_24_bcd_2a, while relaxed is A2B_oI24_74_ach_2e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.