element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 15:48:04 -99.328918 22.8891 BFGS: 1 15:48:05 -112.482245 17.7851 BFGS: 2 15:48:05 -122.536919 16.6530 BFGS: 3 15:48:06 -131.991924 13.7404 BFGS: 4 15:48:06 -141.870381 9.6766 BFGS: 5 15:48:06 -147.232532 9.3814 BFGS: 6 15:48:06 -151.779413 5.1384 BFGS: 7 15:48:07 -154.515854 3.2790 BFGS: 8 15:48:07 -156.111497 2.2203 BFGS: 9 15:48:08 -156.902863 2.6242 BFGS: 10 15:48:09 -157.284800 3.1974 BFGS: 11 15:48:09 -157.642765 3.5383 BFGS: 12 15:48:10 -158.013328 3.7913 BFGS: 13 15:48:10 -158.398462 4.0089 BFGS: 14 15:48:11 -158.795927 4.2140 BFGS: 15 15:48:11 -159.201511 4.4119 BFGS: 16 15:48:12 -159.612203 4.6098 BFGS: 17 15:48:12 -160.024532 4.8117 BFGS: 18 15:48:13 -160.437242 5.0182 BFGS: 19 15:48:13 -160.849976 5.2277 BFGS: 20 15:48:14 -161.262435 5.4392 BFGS: 21 15:48:14 -161.674396 5.6516 BFGS: 22 15:48:15 -162.085709 5.8640 BFGS: 23 15:48:15 -162.496279 6.0757 BFGS: 24 15:48:15 -162.906037 6.2860 BFGS: 25 15:48:16 -163.314912 6.4939 BFGS: 26 15:48:16 -163.722797 6.6988 BFGS: 27 15:48:18 -164.129528 6.8998 BFGS: 28 15:48:18 -164.534856 7.0959 BFGS: 29 15:48:18 -164.938424 7.2862 BFGS: 30 15:48:19 -165.339755 7.4697 BFGS: 31 15:48:20 -165.738234 7.6453 BFGS: 32 15:48:21 -166.133115 7.8118 BFGS: 33 15:48:21 -166.523533 7.9683 BFGS: 34 15:48:22 -166.908538 8.1136 BFGS: 35 15:48:23 -167.287155 8.2468 BFGS: 36 15:48:24 -167.658508 8.3698 BFGS: 37 15:48:24 -168.021842 8.4787 BFGS: 38 15:48:25 -168.377368 8.5744 BFGS: 39 15:48:26 -168.724852 8.6604 BFGS: 40 15:48:26 -169.064747 8.7333 BFGS: 41 15:48:27 -169.398188 8.7902 BFGS: 42 15:48:27 -169.725335 8.8345 BFGS: 43 15:48:28 -170.049040 8.8716 BFGS: 44 15:48:28 -170.369445 8.8920 BFGS: 45 15:48:29 -170.688051 8.9096 BFGS: 46 15:48:30 -171.005802 8.9133 BFGS: 47 15:48:30 -171.324527 8.9103 BFGS: 48 15:48:31 -171.643567 8.9011 BFGS: 49 15:48:31 -171.965693 8.8899 BFGS: 50 15:48:32 -172.290804 8.8872 BFGS: 51 15:48:33 -172.619749 8.9814 BFGS: 52 15:48:33 -172.952175 9.0753 BFGS: 53 15:48:34 -173.287029 9.1710 BFGS: 54 15:48:34 -173.623857 9.2642 BFGS: 55 15:48:35 -173.962515 9.3586 BFGS: 56 15:48:36 -174.302906 9.4569 BFGS: 57 15:48:36 -174.644790 9.5546 BFGS: 58 15:48:37 -174.987956 9.6543 BFGS: 59 15:48:37 -175.332268 9.7562 BFGS: 60 15:48:38 -175.677718 9.8674 BFGS: 61 15:48:38 -176.023612 9.9770 BFGS: 62 15:48:38 -176.370180 10.0870 BFGS: 63 15:48:39 -176.716717 10.3379 BFGS: 64 15:48:39 -177.063007 10.9641 BFGS: 65 15:48:40 -177.408751 11.6238 BFGS: 66 15:48:40 -177.754314 12.3204 BFGS: 67 15:48:41 -178.098808 13.0515 BFGS: 68 15:48:41 -178.442727 13.8198 BFGS: 69 15:48:42 -178.785328 14.6231 BFGS: 70 15:48:43 -179.127662 15.4612 BFGS: 71 15:48:43 -179.469429 16.3416 BFGS: 72 15:48:44 -179.811064 17.2581 BFGS: 73 15:48:44 -180.152541 18.2135 BFGS: 74 15:48:45 -180.494212 19.2082 BFGS: 75 15:48:46 -180.836496 20.2432 BFGS: 76 15:48:47 -181.184920 21.3186 BFGS: 77 15:48:47 -181.543180 22.4151 BFGS: 78 15:48:48 -181.920894 23.5171 BFGS: 79 15:48:49 -182.336294 24.5812 BFGS: 80 15:48:49 -182.826164 25.5288 BFGS: 81 15:48:50 -183.470221 26.2005 BFGS: 82 15:48:50 -184.378650 26.4199 BFGS: 83 15:48:51 -185.631279 26.1144 BFGS: 84 15:48:51 -187.262524 25.3003 BFGS: 85 15:48:52 -189.239881 24.0937 BFGS: 86 15:48:52 -191.490084 22.6524 BFGS: 87 15:48:52 -193.927476 21.1362 BFGS: 88 15:48:53 -196.463131 19.6627 BFGS: 89 15:48:53 -199.006307 18.3439 BFGS: 90 15:48:54 -201.457923 17.2623 BFGS: 91 15:48:54 -203.704377 16.5239 BFGS: 92 15:48:55 -205.909793 16.4935 BFGS: 93 15:48:56 -207.903160 16.6591 BFGS: 94 15:48:57 -209.713937 16.8088 BFGS: 95 15:48:57 -211.359653 16.9439 BFGS: 96 15:48:58 -212.864381 17.0698 BFGS: 97 15:48:58 -214.258739 17.1814 BFGS: 98 15:48:58 -215.575453 17.2911 BFGS: 99 15:48:58 -216.846168 17.4006 BFGS: 100 15:48:58 -218.094517 17.5167 BFGS: 101 15:48:58 -219.336810 17.6606 BFGS: 102 15:48:59 -220.583889 18.4183 BFGS: 103 15:48:59 -221.840257 19.2490 BFGS: 104 15:48:59 -223.107857 20.1551 BFGS: 105 15:48:59 -224.385474 21.1391 BFGS: 106 15:49:00 -225.666734 22.2048 BFGS: 107 15:49:01 -226.944884 23.3552 BFGS: 108 15:49:02 -228.207164 24.5874 BFGS: 109 15:49:02 -229.435155 25.8912 BFGS: 110 15:49:03 -230.603741 27.2457 BFGS: 111 15:49:04 -231.684053 28.6161 BFGS: 112 15:49:04 -232.657116 29.9609 BFGS: 113 15:49:05 -233.518026 31.2346 BFGS: 114 15:49:05 -234.287432 32.3976 BFGS: 115 15:49:06 -234.999543 33.4332 BFGS: 116 15:49:06 -235.686736 34.3446 BFGS: 117 15:49:07 -236.370822 35.1462 BFGS: 118 15:49:08 -237.063553 35.8583 BFGS: 119 15:49:08 -237.767365 36.5011 BFGS: 120 15:49:08 -238.483092 37.0910 BFGS: 121 15:49:09 -239.208288 37.6520 BFGS: 122 15:49:10 -239.938710 38.2013 BFGS: 123 15:49:10 -240.670743 38.7516 BFGS: 124 15:49:11 -241.401868 39.3197 BFGS: 125 15:49:11 -242.133206 39.8941 BFGS: 126 15:49:11 -242.864791 40.4687 BFGS: 127 15:49:11 -243.596118 41.0409 BFGS: 128 15:49:12 -244.326714 41.6081 BFGS: 129 15:49:12 -245.056304 42.1653 BFGS: 130 15:49:14 -245.784642 42.7147 BFGS: 131 15:49:15 -246.510887 43.2559 BFGS: 132 15:49:15 -247.235366 43.7853 BFGS: 133 15:49:16 -247.958270 44.3017 BFGS: 134 15:49:16 -248.681126 44.8153 BFGS: 135 15:49:16 -249.402762 45.3229 BFGS: 136 15:49:16 -250.123413 45.8193 BFGS: 137 15:49:17 -250.842135 46.3022 BFGS: 138 15:49:17 -251.556813 46.7661 BFGS: 139 15:49:18 -252.267709 47.2091 BFGS: 140 15:49:19 -252.974379 47.6260 BFGS: 141 15:49:19 -253.676221 48.0180 BFGS: 142 15:49:20 -254.370456 48.3831 BFGS: 143 15:49:21 -255.058843 48.7147 BFGS: 144 15:49:21 -255.741364 49.0101 BFGS: 145 15:49:21 -256.418875 49.2662 BFGS: 146 15:49:22 -257.090633 49.4840 BFGS: 147 15:49:22 -257.758423 49.6579 BFGS: 148 15:49:22 -258.423610 49.7850 BFGS: 149 15:49:22 -259.085922 49.8662 BFGS: 150 15:49:22 -259.747164 49.8996 BFGS: 151 15:49:22 -260.407193 49.8808 BFGS: 152 15:49:23 -261.066495 49.8075 BFGS: 153 15:49:25 -261.726091 49.6789 BFGS: 154 15:49:25 -262.386388 49.4941 BFGS: 155 15:49:26 -263.046371 49.2520 BFGS: 156 15:49:27 -263.707217 48.9515 BFGS: 157 15:49:27 -264.368909 48.5916 BFGS: 158 15:49:28 -265.032107 48.1727 BFGS: 159 15:49:29 -265.695347 47.6989 BFGS: 160 15:49:29 -266.360778 47.1708 BFGS: 161 15:49:30 -267.028002 46.5920 BFGS: 162 15:49:31 -267.697951 45.9643 BFGS: 163 15:49:31 -268.371368 45.2940 BFGS: 164 15:49:32 -269.049051 44.5780 BFGS: 165 15:49:33 -269.730675 43.8248 BFGS: 166 15:49:34 -270.416354 43.0400 BFGS: 167 15:49:35 -271.106659 42.2179 BFGS: 168 15:49:35 -271.801752 41.3632 BFGS: 169 15:49:36 -272.500293 40.4724 BFGS: 170 15:49:37 -273.199940 39.5513 BFGS: 171 15:49:37 -273.902154 38.5900 BFGS: 172 15:49:38 -274.605995 37.5974 BFGS: 173 15:49:39 -275.311356 36.5671 BFGS: 174 15:49:40 -276.017936 35.5013 BFGS: 175 15:49:40 -276.725670 34.4034 BFGS: 176 15:49:41 -277.433645 33.2718 BFGS: 177 15:49:41 -278.142389 32.1129 BFGS: 178 15:49:42 -278.852004 30.9216 BFGS: 179 15:49:43 -279.562180 29.7062 BFGS: 180 15:49:43 -280.273588 28.4691 BFGS: 181 15:49:44 -280.984085 27.2200 BFGS: 182 15:49:45 -281.693207 25.9569 BFGS: 183 15:49:46 -282.403237 24.6865 BFGS: 184 15:49:47 -283.114497 23.4078 BFGS: 185 15:49:48 -283.827352 22.1284 BFGS: 186 15:49:49 -284.540612 20.8585 BFGS: 187 15:49:51 -285.255616 20.6459 BFGS: 188 15:49:51 -285.972560 21.3775 BFGS: 189 15:49:52 -286.690417 22.1359 BFGS: 190 15:49:53 -287.408760 22.9290 BFGS: 191 15:49:53 -288.128764 23.7510 BFGS: 192 15:49:54 -288.862863 24.5998 BFGS: 193 15:49:55 -289.629544 25.4793 BFGS: 194 15:49:55 -290.449400 26.3924 BFGS: 195 15:49:56 -291.356386 27.3528 BFGS: 196 15:49:56 -292.406807 28.3713 BFGS: 197 15:49:57 -293.692853 29.4644 BFGS: 198 15:49:58 -295.361671 30.6439 BFGS: 199 15:49:59 -297.637660 31.8942 BFGS: 200 15:50:00 -300.833370 33.1408 BFGS: 201 15:50:00 -305.340049 34.2339 BFGS: 202 15:50:02 -311.579893 34.9391 BFGS: 203 15:50:02 -319.719274 35.0134 BFGS: 204 15:50:03 -329.133611 34.4388 BFGS: 205 15:50:04 -339.864097 33.3347 BFGS: 206 15:50:04 -351.935418 31.8126 BFGS: 207 15:50:05 -364.991516 30.0676 BFGS: 208 15:50:05 -378.511806 28.3050 BFGS: 209 15:50:06 -392.304051 26.6567 BFGS: 210 15:50:07 -405.684187 25.2440 BFGS: 211 15:50:08 -417.888217 24.1644 BFGS: 212 15:50:09 -428.520075 23.4635 BFGS: 213 15:50:10 -438.439178 22.9925 BFGS: 214 15:50:10 -449.595849 22.3668 BFGS: 215 15:50:12 -462.617276 20.7474 BFGS: 216 15:50:13 -472.211112 21.7561 BFGS: 217 15:50:14 -481.064428 22.7422 BFGS: 218 15:50:14 -489.024162 23.6280 BFGS: 219 15:50:15 -495.977961 24.4211 BFGS: 220 15:50:16 -501.883220 25.0988 BFGS: 221 15:50:17 -506.800526 25.6597 BFGS: 222 15:50:17 -510.852275 26.1102 BFGS: 223 15:50:18 -514.198157 26.4393 BFGS: 224 15:50:19 -516.989007 26.6933 BFGS: 225 15:50:20 -519.350418 26.8756 BFGS: 226 15:50:22 -521.388770 26.9947 BFGS: 227 15:50:23 -523.189189 27.0550 BFGS: 228 15:50:25 -524.813060 27.0644 BFGS: 229 15:50:26 -526.306887 27.0536 BFGS: 230 15:50:27 -527.701377 26.9945 BFGS: 231 15:50:27 -529.026089 26.9053 BFGS: 232 15:50:27 -530.293329 26.8092 BFGS: 233 15:50:28 -531.522356 26.6714 BFGS: 234 15:50:29 -532.715220 26.5139 BFGS: 235 15:50:30 -533.891689 26.3428 BFGS: 236 15:50:31 -535.039730 26.1418 BFGS: 237 15:50:32 -536.188866 25.9256 BFGS: 238 15:50:32 -537.308073 25.6923 BFGS: 239 15:50:33 -538.442393 25.4174 BFGS: 240 15:50:33 -539.548509 25.1212 BFGS: 241 15:50:35 -540.668655 24.8323 BFGS: 242 15:50:35 -541.773627 24.4996 BFGS: 243 15:50:36 -542.884947 24.1421 BFGS: 244 15:50:37 -543.990035 23.7445 BFGS: 245 15:50:38 -545.097727 23.2941 BFGS: 246 15:50:39 -546.203761 22.7936 BFGS: 247 15:50:40 -547.314136 22.2650 BFGS: 248 15:50:40 -548.424834 21.7302 BFGS: 249 15:50:41 -549.535074 21.1082 BFGS: 250 15:50:42 -550.645791 20.4160 BFGS: 251 15:50:43 -551.759453 19.6616 BFGS: 252 15:50:43 -552.873833 18.8277 BFGS: 253 15:50:44 -553.991374 18.6632 BFGS: 254 15:50:44 -555.110007 18.7125 BFGS: 255 15:50:44 -556.231308 18.7516 BFGS: 256 15:50:45 -557.354495 18.7812 BFGS: 257 15:50:45 -558.480626 18.7990 BFGS: 258 15:50:46 -559.612085 18.8074 BFGS: 259 15:50:46 -560.753365 18.8055 BFGS: 260 15:50:48 -561.908694 18.7951 BFGS: 261 15:50:49 -563.095006 18.7776 BFGS: 262 15:50:49 -564.329863 18.7564 BFGS: 263 15:50:50 -565.669824 18.7267 BFGS: 264 15:50:51 -567.222374 18.6791 BFGS: 265 15:50:52 -569.249048 18.4875 BFGS: 266 15:50:53 -571.206918 18.9911 BFGS: 267 15:50:54 -573.174577 20.9973 BFGS: 268 15:50:55 -575.161401 22.9006 BFGS: 269 15:50:55 -577.094567 24.0742 BFGS: 270 15:50:56 -578.922437 24.1183 BFGS: 271 15:50:56 -580.765832 21.9922 BFGS: 272 15:50:57 -582.865555 18.0181 BFGS: 273 15:50:58 -584.519935 16.8882 BFGS: 274 15:50:58 -585.226233 16.2138 BFGS: 275 15:50:59 -586.116894 15.5220 BFGS: 276 15:51:00 -587.019681 14.9063 BFGS: 277 15:51:01 -587.916828 14.3375 BFGS: 278 15:51:02 -588.796142 13.8044 BFGS: 279 15:51:03 -589.655746 13.3070 BFGS: 280 15:51:04 -590.487928 12.8473 BFGS: 281 15:51:05 -591.297628 12.4254 BFGS: 282 15:51:06 -592.089191 12.0282 BFGS: 283 15:51:07 -592.863785 11.6573 BFGS: 284 15:51:08 -593.626496 11.3042 BFGS: 285 15:51:09 -594.378955 10.9696 BFGS: 286 15:51:10 -595.117309 10.6518 BFGS: 287 15:51:11 -595.851144 10.3355 BFGS: 288 15:51:11 -596.570227 10.1521 BFGS: 289 15:51:12 -597.287161 10.6172 BFGS: 290 15:51:14 -597.986772 11.0984 BFGS: 291 15:51:14 -598.681217 11.5190 BFGS: 292 15:51:15 -599.350758 11.9684 BFGS: 293 15:51:16 -600.013611 12.3119 BFGS: 294 15:51:17 -600.640799 12.7085 BFGS: 295 15:51:18 -601.258122 12.9434 BFGS: 296 15:51:18 -601.822276 13.2854 BFGS: 297 15:51:20 -602.376975 13.3233 BFGS: 298 15:51:20 -602.849899 13.6520 BFGS: 299 15:51:20 -603.320976 13.3540 BFGS: 300 15:51:20 -603.685666 13.6998 BFGS: 301 15:51:20 -604.084734 12.8606 BFGS: 302 15:51:20 -604.483793 13.4707 BFGS: 303 15:51:21 -605.197582 12.7975 BFGS: 304 15:51:22 -606.842580 14.1376 BFGS: 305 15:51:23 -608.593851 15.9729 BFGS: 306 15:51:24 -610.295344 18.8138 BFGS: 307 15:51:24 -611.396405 20.0401 BFGS: 308 15:51:25 -612.107059 20.5184 BFGS: 309 15:51:26 -612.661519 20.5853 BFGS: 310 15:51:27 -613.214509 20.4315 BFGS: 311 15:51:28 -613.832886 19.8169 BFGS: 312 15:51:29 -614.534284 18.8598 BFGS: 313 15:51:29 -615.270768 17.7854 BFGS: 314 15:51:30 -615.607152 17.3722 BFGS: 315 15:51:31 -615.755684 17.2633 BFGS: 316 15:51:32 -615.916202 17.0566 BFGS: 317 15:51:33 -616.160181 16.6580 BFGS: 318 15:51:33 -616.728343 16.2300 BFGS: 319 15:51:34 -617.891330 18.1908 BFGS: 320 15:51:35 -619.564758 20.0089 BFGS: 321 15:51:35 -621.396875 20.9861 BFGS: 322 15:51:36 -623.381660 21.3292 BFGS: 323 15:51:36 -625.477281 21.2267 BFGS: 324 15:51:37 -627.621356 20.6980 BFGS: 325 15:51:38 -629.739813 19.8619 BFGS: 326 15:51:39 -631.798588 18.6327 BFGS: 327 15:51:40 -633.726877 17.4724 BFGS: 328 15:51:40 -635.579878 15.7774 BFGS: 329 15:51:41 -637.254365 14.8208 BFGS: 330 15:51:41 -638.883473 13.4204 BFGS: 331 15:51:43 -640.409812 12.3469 BFGS: 332 15:51:43 -641.887565 11.1798 BFGS: 333 15:51:43 -643.296900 9.9461 BFGS: 334 15:51:44 -644.621326 8.5590 BFGS: 335 15:51:44 -645.776038 8.5948 BFGS: 336 15:51:45 -646.453664 9.9491 BFGS: 337 15:51:45 -646.518021 10.1889 BFGS: 338 15:51:47 -646.533738 9.8107 BFGS: 339 15:51:48 -646.541229 9.6160 BFGS: 340 15:51:49 -646.553441 9.2822 BFGS: 341 15:51:50 -646.570612 8.9434 BFGS: 342 15:51:51 -646.598208 8.6479 BFGS: 343 15:51:51 -646.647979 8.4181 BFGS: 344 15:51:52 -646.726556 8.3523 BFGS: 345 15:51:52 -646.868625 8.4174 BFGS: 346 15:51:53 -647.065688 8.4666 BFGS: 347 15:51:54 -647.337339 8.1859 BFGS: 348 15:51:54 -647.588586 7.3813 BFGS: 349 15:51:55 -647.681438 6.6354 BFGS: 350 15:51:55 -647.696066 6.3845 BFGS: 351 15:51:56 -647.702563 6.3439 BFGS: 352 15:51:57 -647.716079 6.3960 BFGS: 353 15:51:58 -647.841836 6.6245 BFGS: 354 15:51:59 -648.220351 7.0552 BFGS: 355 15:51:59 -648.648103 7.0873 BFGS: 356 15:52:00 -648.752311 6.9582 BFGS: 357 15:52:00 -648.810263 6.2463 BFGS: 358 15:52:00 -648.822338 6.5374 BFGS: 359 15:52:00 -648.828993 6.6365 BFGS: 360 15:52:01 -648.847112 6.9083 BFGS: 361 15:52:01 -648.878658 7.0837 BFGS: 362 15:52:02 -648.961703 7.4751 BFGS: 363 15:52:03 -649.176904 7.8414 BFGS: 364 15:52:03 -649.594022 8.3675 BFGS: 365 15:52:04 -650.129703 8.7284 BFGS: 366 15:52:05 -650.712813 8.9826 BFGS: 367 15:52:06 -651.304015 9.0671 BFGS: 368 15:52:07 -651.831361 8.9202 BFGS: 369 15:52:08 -652.280998 8.5795 BFGS: 370 15:52:08 -652.660240 8.0723 BFGS: 371 15:52:09 -652.987359 7.4665 BFGS: 372 15:52:09 -653.273594 6.8215 BFGS: 373 15:52:10 -653.529921 6.1491 BFGS: 374 15:52:11 -653.759404 5.4699 BFGS: 375 15:52:11 -653.962566 4.7962 BFGS: 376 15:52:12 -654.138100 4.1464 BFGS: 377 15:52:13 -654.287467 3.5259 BFGS: 378 15:52:14 -654.409990 2.9372 BFGS: 379 15:52:15 -654.506325 2.3838 BFGS: 380 15:52:16 -654.574255 1.8847 BFGS: 381 15:52:16 -654.615415 1.4614 BFGS: 382 15:52:17 -654.620162 1.1168 BFGS: 383 15:52:18 -654.626085 1.1480 BFGS: 384 15:52:18 -654.629896 1.1700 BFGS: 385 15:52:18 -654.632020 1.1518 BFGS: 386 15:52:19 -654.635036 1.1631 BFGS: 387 15:52:20 -654.635571 1.1709 BFGS: 388 15:52:20 -654.635822 1.1842 BFGS: 389 15:52:21 -654.635962 1.1908 BFGS: 390 15:52:22 -654.636063 1.1960 BFGS: 391 15:52:23 -654.636120 1.1944 BFGS: 392 15:52:23 -654.636164 1.1922 BFGS: 393 15:52:24 -654.636192 1.1904 BFGS: 394 15:52:25 -654.636207 1.1917 BFGS: 395 15:52:25 -654.636215 1.1947 BFGS: 396 15:52:26 -654.636219 1.1989 BFGS: 397 15:52:26 -654.636221 1.2027 BFGS: 398 15:52:27 -654.636222 1.2064 BFGS: 399 15:52:28 -654.636223 1.2085 BFGS: 400 15:52:29 -654.636223 1.2103 BFGS: 401 15:52:29 -654.636223 1.2107 BFGS: 402 15:52:29 -654.636223 1.2114 BFGS: 403 15:52:30 -654.636223 1.2117 BFGS: 404 15:52:31 -654.636224 1.2123 BFGS: 405 15:52:31 -654.636225 1.2131 BFGS: 406 15:52:32 -654.636227 1.2146 BFGS: 407 15:52:32 -654.636234 1.2169 BFGS: 408 15:52:33 -654.636251 1.2206 BFGS: 409 15:52:33 -654.636297 1.2269 BFGS: 410 15:52:34 -654.636417 1.2376 BFGS: 411 15:52:34 -654.636732 1.2563 BFGS: 412 15:52:35 -654.637557 1.2898 BFGS: 413 15:52:35 -654.639722 1.3527 BFGS: 414 15:52:36 -654.645453 1.4754 BFGS: 415 15:52:37 -654.661050 1.7270 BFGS: 416 15:52:38 -654.709263 2.3402 BFGS: 417 15:52:38 -654.774742 2.9212 BFGS: 418 15:52:39 -654.848729 3.4421 BFGS: 419 15:52:40 -654.900666 5.7408 BFGS: 420 15:52:40 -655.154666 5.9021 BFGS: 421 15:52:41 -656.709459 4.6903 BFGS: 422 15:52:42 -658.495568 4.0423 BFGS: 423 15:52:42 -660.840122 3.9055 BFGS: 424 15:52:43 -663.812541 5.0488 BFGS: 425 15:52:44 -667.314031 6.1431 BFGS: 426 15:52:45 -671.283754 7.1469 BFGS: 427 15:52:45 -675.672516 8.0076 BFGS: 428 15:52:46 -680.395109 8.5806 BFGS: 429 15:52:47 -685.305079 8.5941 BFGS: 430 15:52:47 -689.545932 9.4302 BFGS: 431 15:52:48 -692.586506 8.9291 BFGS: 432 15:52:49 -695.175826 8.5735 BFGS: 433 15:52:50 -697.277248 7.8613 BFGS: 434 15:52:50 -699.112404 6.9790 BFGS: 435 15:52:50 -700.781517 5.9723 BFGS: 436 15:52:51 -702.180283 4.6486 BFGS: 437 15:52:52 -703.485612 3.3312 BFGS: 438 15:52:53 -704.314855 2.4428 BFGS: 439 15:52:54 -704.918103 1.9566 BFGS: 440 15:52:55 -704.952107 1.9808 BFGS: 441 15:52:55 -705.020666 0.4186 BFGS: 442 15:52:56 -705.026509 0.3522 BFGS: 443 15:52:57 -705.033717 0.2276 BFGS: 444 15:52:58 -705.035063 0.2006 BFGS: 445 15:52:58 -705.036316 0.2302 BFGS: 446 15:52:59 -705.039459 0.2607 BFGS: 447 15:52:59 -705.044802 0.3108 BFGS: 448 15:53:00 -705.052713 0.3627 BFGS: 449 15:53:00 -705.057962 0.1871 BFGS: 450 15:53:01 -705.059401 0.0731 BFGS: 451 15:53:01 -705.059536 0.0202 BFGS: 452 15:53:01 -705.059546 0.0031 BFGS: 453 15:53:02 -705.059546 0.0003 BFGS: 454 15:53:02 -705.059546 0.0001 BFGS: 455 15:53:03 -705.059546 0.0000 BFGS: 456 15:53:03 -705.059546 0.0000 BFGS: 457 15:53:04 -705.059546 0.0000 BFGS: 458 15:53:04 -705.059546 0.0000 Minimization converged after 458 steps. Maximum force component: 7.710625240020181e-09 eV/Angstrom Maximum stress component: 4.801024612437068e-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 = [[7.04884201e-01 2.04884201e-01 7.40697989e-01] [2.95115799e-01 7.95115799e-01 7.40697989e-01] [2.04884201e-01 2.95115799e-01 2.59302011e-01] [7.95115799e-01 7.04884201e-01 2.59302011e-01] [2.04884201e-01 7.04884201e-01 2.40697989e-01] [7.95115799e-01 2.95115799e-01 2.40697989e-01] [7.04884201e-01 7.95115799e-01 7.59302011e-01] [2.95115799e-01 2.04884201e-01 7.59302011e-01] [4.30828636e-01 6.91713637e-02 5.17369745e-01] [5.69171364e-01 9.30828636e-01 5.17369745e-01] [6.91713637e-02 5.69171364e-01 4.82630255e-01] [9.30828636e-01 4.30828636e-01 4.82630255e-01] [9.30828636e-01 5.69171364e-01 1.73697447e-02] [6.91713637e-02 4.30828636e-01 1.73697447e-02] [5.69171364e-01 6.91713637e-02 9.82630255e-01] [4.30828636e-01 9.30828636e-01 9.82630255e-01] [6.98941179e-01 5.00000000e-01 7.50000000e-01] [3.01058821e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.01058821e-01 2.50000000e-01] [5.00000000e-01 6.98941179e-01 2.50000000e-01] [1.98941179e-01 5.16919840e-13 2.50000000e-01] [8.01058821e-01 1.00000000e+00 2.50000000e-01] [5.18252108e-13 8.01058821e-01 7.50000000e-01] [1.00000000e+00 1.98941179e-01 7.50000000e-01]] cellpar = Cell([[6.388515759957762, 4.672791923382813e-08, 1.5916998625231783e-25], [-4.672791923382832e-08, 6.3885157599577695, -1.0537951271064483e-17], [1.3787128040354352e-27, -8.07674939120886e-18, 2.045637580102815]]) forces = [[-4.27340975e-09 -3.36396994e-09 1.49311636e-09] [ 4.27340975e-09 3.36396994e-09 1.49311636e-09] [-3.36396994e-09 4.27340975e-09 -1.49311636e-09] [ 3.36396994e-09 -4.27340975e-09 -1.49311636e-09] [-4.27340975e-09 -3.36396994e-09 1.49311636e-09] [ 4.27340975e-09 3.36396994e-09 1.49311636e-09] [-3.36396994e-09 4.27340975e-09 -1.49311636e-09] [ 3.36396994e-09 -4.27340975e-09 -1.49311636e-09] [-2.56638086e-09 7.71062524e-09 -1.03414262e-09] [ 2.56638086e-09 -7.71062524e-09 -1.03414262e-09] [ 7.71062524e-09 2.56638086e-09 1.03414262e-09] [-7.71062524e-09 -2.56638086e-09 1.03414262e-09] [-2.56638086e-09 7.71062524e-09 -1.03414262e-09] [ 2.56638086e-09 -7.71062524e-09 -1.03414262e-09] [ 7.71062524e-09 2.56638086e-09 1.03414262e-09] [-7.71062524e-09 -2.56638086e-09 1.03414262e-09] [-2.08566744e-09 -7.19509505e-10 -5.44310214e-09] [ 2.08566744e-09 7.19509505e-10 -5.44310214e-09] [-7.19509505e-10 2.08566744e-09 5.44310214e-09] [ 7.19509505e-10 -2.08566744e-09 5.44310214e-09] [-2.08566744e-09 -7.19509505e-10 -5.44310214e-09] [ 2.08566744e-09 7.19509505e-10 -5.44310214e-09] [-7.19509505e-10 2.08566744e-09 5.44310214e-09] [ 7.19509505e-10 -2.08566744e-09 5.44310214e-09]] stress = [-6.71265181e-11 -6.71265181e-11 -4.80102461e-10 -1.08575546e-27 1.16232628e-38 -4.94813121e-30] energy per atom = -29.3774810867712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_82_2g_g, while relaxed is A2B_tI24_121_2i_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.