element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 15:42:15 -122.990073 21.664272 BFGS: 1 15:42:16 -142.332204 19.886261 BFGS: 2 15:42:17 -152.332909 13.897189 BFGS: 3 15:42:17 -163.426156 11.175890 BFGS: 4 15:42:18 -170.523260 8.655327 BFGS: 5 15:42:19 -175.775664 6.673985 BFGS: 6 15:42:20 -179.694574 6.042206 BFGS: 7 15:42:21 -182.347715 5.513060 BFGS: 8 15:42:22 -184.330330 5.045536 BFGS: 9 15:42:23 -185.933669 4.614444 BFGS: 10 15:42:24 -187.318921 4.203776 BFGS: 11 15:42:25 -188.577786 4.772500 BFGS: 12 15:42:26 -189.740989 5.337468 BFGS: 13 15:42:27 -190.818813 5.786441 BFGS: 14 15:42:28 -191.804196 6.092405 BFGS: 15 15:42:29 -192.687107 6.244026 BFGS: 16 15:42:30 -193.458510 6.231284 BFGS: 17 15:42:31 -194.153389 6.091802 BFGS: 18 15:42:32 -194.836376 5.856770 BFGS: 19 15:42:33 -195.538543 5.581417 BFGS: 20 15:42:34 -196.260072 5.319412 BFGS: 21 15:42:35 -196.991710 5.291670 BFGS: 22 15:42:36 -197.721842 5.247479 BFGS: 23 15:42:36 -198.441971 5.451015 BFGS: 24 15:42:37 -199.146786 5.629115 BFGS: 25 15:42:37 -199.832983 5.731949 BFGS: 26 15:42:38 -200.499072 5.767502 BFGS: 27 15:42:38 -201.142106 5.759720 BFGS: 28 15:42:39 -201.763002 5.704831 BFGS: 29 15:42:40 -202.360392 5.610576 BFGS: 30 15:42:40 -202.933841 5.481113 BFGS: 31 15:42:41 -203.481983 5.330487 BFGS: 32 15:42:41 -204.005528 5.155025 BFGS: 33 15:42:42 -204.504346 4.960364 BFGS: 34 15:42:43 -204.978904 4.750888 BFGS: 35 15:42:43 -205.430109 4.530277 BFGS: 36 15:42:43 -205.854822 4.304227 BFGS: 37 15:42:44 -206.252011 4.077791 BFGS: 38 15:42:45 -206.625199 3.846889 BFGS: 39 15:42:45 -206.977758 3.641136 BFGS: 40 15:42:46 -207.313366 3.432420 BFGS: 41 15:42:46 -207.633739 3.227869 BFGS: 42 15:42:47 -207.942216 3.034249 BFGS: 43 15:42:47 -208.240170 2.850309 BFGS: 44 15:42:48 -208.530452 2.671802 BFGS: 45 15:42:48 -208.814840 2.512181 BFGS: 46 15:42:49 -209.095006 2.415421 BFGS: 47 15:42:50 -209.372406 2.324935 BFGS: 48 15:42:51 -209.648264 2.240402 BFGS: 49 15:42:52 -209.923820 2.171654 BFGS: 50 15:42:53 -210.199096 2.097931 BFGS: 51 15:42:54 -210.475849 2.028694 BFGS: 52 15:42:55 -210.753104 1.998330 BFGS: 53 15:42:56 -211.031695 2.123558 BFGS: 54 15:42:56 -211.310120 2.239963 BFGS: 55 15:42:57 -211.588604 2.406802 BFGS: 56 15:42:58 -211.868092 2.576332 BFGS: 57 15:42:59 -212.149358 2.749658 BFGS: 58 15:43:00 -212.431487 2.925948 BFGS: 59 15:43:01 -212.714370 3.104979 BFGS: 60 15:43:02 -212.998322 3.286748 BFGS: 61 15:43:03 -213.283627 3.471786 BFGS: 62 15:43:03 -213.569798 3.659330 BFGS: 63 15:43:04 -213.857554 3.849565 BFGS: 64 15:43:04 -214.147723 4.043726 BFGS: 65 15:43:05 -214.439366 4.240259 BFGS: 66 15:43:05 -214.735012 4.448523 BFGS: 67 15:43:06 -215.034256 4.652783 BFGS: 68 15:43:08 -215.334877 4.857980 BFGS: 69 15:43:09 -215.638044 5.064435 BFGS: 70 15:43:10 -215.944397 5.276746 BFGS: 71 15:43:11 -216.252072 5.490428 BFGS: 72 15:43:12 -216.561737 5.706123 BFGS: 73 15:43:12 -216.873601 5.924178 BFGS: 74 15:43:13 -217.187793 6.144259 BFGS: 75 15:43:14 -217.505040 6.366763 BFGS: 76 15:43:15 -217.824402 6.591107 BFGS: 77 15:43:17 -218.146174 6.817522 BFGS: 78 15:43:18 -218.470475 7.046012 BFGS: 79 15:43:20 -218.799019 7.276534 BFGS: 80 15:43:21 -219.132562 7.511085 BFGS: 81 15:43:22 -219.468585 7.746852 BFGS: 82 15:43:23 -219.807383 7.984137 BFGS: 83 15:43:23 -220.149085 8.223011 BFGS: 84 15:43:24 -220.493782 8.463478 BFGS: 85 15:43:25 -220.841552 8.705511 BFGS: 86 15:43:25 -221.192471 8.949067 BFGS: 87 15:43:26 -221.546609 9.194092 BFGS: 88 15:43:26 -221.904035 9.440524 BFGS: 89 15:43:27 -222.265096 9.699138 BFGS: 90 15:43:27 -222.632502 9.950443 BFGS: 91 15:43:27 -223.003219 10.208682 BFGS: 92 15:43:28 -223.379212 10.462286 BFGS: 93 15:43:28 -223.758607 10.716573 BFGS: 94 15:43:29 -224.141691 10.971702 BFGS: 95 15:43:29 -224.528575 11.227675 BFGS: 96 15:43:29 -224.919334 11.484456 BFGS: 97 15:43:30 -225.314038 11.741993 BFGS: 98 15:43:30 -225.712753 12.000227 BFGS: 99 15:43:31 -226.115546 12.259096 BFGS: 100 15:43:31 -226.522486 12.518534 BFGS: 101 15:43:31 -226.933640 12.778477 BFGS: 102 15:43:32 -227.349188 13.037949 BFGS: 103 15:43:32 -227.769036 13.298534 BFGS: 104 15:43:32 -228.193383 13.559313 BFGS: 105 15:43:33 -228.622234 13.820268 BFGS: 106 15:43:33 -229.055654 14.081364 BFGS: 107 15:43:33 -229.493720 14.342559 BFGS: 108 15:43:33 -229.936511 14.603807 BFGS: 109 15:43:33 -230.384106 14.865057 BFGS: 110 15:43:34 -230.836588 15.126260 BFGS: 111 15:43:34 -231.294042 15.387368 BFGS: 112 15:43:34 -231.756554 15.648332 BFGS: 113 15:43:34 -232.224328 15.906307 BFGS: 114 15:43:35 -232.697012 16.166634 BFGS: 115 15:43:35 -233.175219 16.426477 BFGS: 116 15:43:35 -233.658887 16.685967 BFGS: 117 15:43:36 -234.148091 16.945097 BFGS: 118 15:43:36 -234.642926 17.203836 BFGS: 119 15:43:37 -235.143495 17.462149 BFGS: 120 15:43:37 -235.649902 17.720005 BFGS: 121 15:43:37 -236.162256 17.977373 BFGS: 122 15:43:37 -236.680666 18.234225 BFGS: 123 15:43:38 -237.205243 18.490532 BFGS: 124 15:43:38 -237.736101 18.746271 BFGS: 125 15:43:39 -238.273676 19.001417 BFGS: 126 15:43:39 -238.818421 19.255569 BFGS: 127 15:43:39 -239.369634 19.509524 BFGS: 128 15:43:39 -239.929758 19.766022 BFGS: 129 15:43:40 -240.496782 20.019433 BFGS: 130 15:43:40 -241.070685 20.271917 BFGS: 131 15:43:41 -241.651711 20.523417 BFGS: 132 15:43:41 -242.240011 20.774015 BFGS: 133 15:43:42 -242.835724 21.023770 BFGS: 134 15:43:43 -243.440190 21.272715 BFGS: 135 15:43:43 -244.051461 21.520169 BFGS: 136 15:43:44 -244.670568 21.766732 BFGS: 137 15:43:45 -245.298059 22.012416 BFGS: 138 15:43:45 -245.936238 22.259660 BFGS: 139 15:43:46 -246.584307 22.513754 BFGS: 140 15:43:47 -247.243245 22.756650 BFGS: 141 15:43:47 -247.910023 23.000842 BFGS: 142 15:43:48 -248.585377 23.244279 BFGS: 143 15:43:48 -249.270316 23.489249 BFGS: 144 15:43:49 -249.964407 23.731661 BFGS: 145 15:43:50 -250.667502 23.972885 BFGS: 146 15:43:50 -251.379711 24.213099 BFGS: 147 15:43:51 -252.101414 24.452335 BFGS: 148 15:43:52 -252.832901 24.689864 BFGS: 149 15:43:52 -253.573898 24.926796 BFGS: 150 15:43:53 -254.324552 25.162909 BFGS: 151 15:43:53 -255.084994 25.398121 BFGS: 152 15:43:54 -255.855436 25.632382 BFGS: 153 15:43:55 -256.635963 25.865687 BFGS: 154 15:43:55 -257.427107 26.103253 BFGS: 155 15:43:56 -258.230430 26.337617 BFGS: 156 15:43:57 -259.045577 26.568060 BFGS: 157 15:43:57 -259.871475 26.798053 BFGS: 158 15:43:58 -260.707988 27.026816 BFGS: 159 15:43:58 -261.555196 27.254480 BFGS: 160 15:43:59 -262.413715 27.481007 BFGS: 161 15:44:00 -263.284126 27.707977 BFGS: 162 15:44:01 -264.165601 27.932935 BFGS: 163 15:44:02 -265.058169 28.156467 BFGS: 164 15:44:03 -265.961936 28.378636 BFGS: 165 15:44:04 -266.877008 28.599447 BFGS: 166 15:44:05 -267.803486 28.818892 BFGS: 167 15:44:06 -268.741468 29.036956 BFGS: 168 15:44:06 -269.691048 29.253618 BFGS: 169 15:44:07 -270.652313 29.468853 BFGS: 170 15:44:08 -271.625349 29.682633 BFGS: 171 15:44:09 -272.610236 29.894928 BFGS: 172 15:44:09 -273.607050 30.105706 BFGS: 173 15:44:10 -274.615864 30.314933 BFGS: 174 15:44:11 -275.636744 30.522574 BFGS: 175 15:44:12 -276.669852 30.728593 BFGS: 176 15:44:12 -277.715257 30.931828 BFGS: 177 15:44:13 -278.772953 31.133796 BFGS: 178 15:44:14 -279.843010 31.334180 BFGS: 179 15:44:15 -280.926191 31.532878 BFGS: 180 15:44:16 -282.021545 31.729866 BFGS: 181 15:44:17 -283.130369 31.926241 BFGS: 182 15:44:17 -284.251846 32.119698 BFGS: 183 15:44:18 -285.385892 32.311084 BFGS: 184 15:44:19 -286.532535 32.500413 BFGS: 185 15:44:19 -287.691798 32.687665 BFGS: 186 15:44:20 -288.863702 32.872809 BFGS: 187 15:44:21 -290.048263 33.055804 BFGS: 188 15:44:22 -291.245809 33.235526 BFGS: 189 15:44:22 -292.455984 33.414289 BFGS: 190 15:44:23 -293.679550 33.590256 BFGS: 191 15:44:24 -294.916141 33.763997 BFGS: 192 15:44:24 -296.165603 33.935061 BFGS: 193 15:44:25 -297.427888 34.103719 BFGS: 194 15:44:25 -298.703719 34.270248 BFGS: 195 15:44:26 -299.992482 34.433760 BFGS: 196 15:44:27 -301.294123 34.594673 BFGS: 197 15:44:27 -302.608626 34.752979 BFGS: 198 15:44:28 -303.935980 34.908632 BFGS: 199 15:44:29 -305.277099 35.063850 BFGS: 200 15:44:29 -306.634715 35.212643 BFGS: 201 15:44:30 -308.006348 35.362468 BFGS: 202 15:44:31 -309.391089 35.510613 BFGS: 203 15:44:31 -310.789968 35.654621 BFGS: 204 15:44:32 -312.201135 35.795307 BFGS: 205 15:44:33 -313.624674 35.932699 BFGS: 206 15:44:33 -315.060652 36.066819 BFGS: 207 15:44:34 -316.509131 36.197674 BFGS: 208 15:44:36 -317.970169 36.325260 BFGS: 209 15:44:37 -319.443815 36.449568 BFGS: 210 15:44:37 -320.930119 36.570585 BFGS: 211 15:44:38 -322.429126 36.688295 BFGS: 212 15:44:39 -323.940879 36.802681 BFGS: 213 15:44:39 -325.465421 36.913726 BFGS: 214 15:44:40 -327.002793 37.021412 BFGS: 215 15:44:40 -328.553037 37.125720 BFGS: 216 15:44:41 -330.116196 37.226632 BFGS: 217 15:44:42 -331.692311 37.324130 BFGS: 218 15:44:42 -333.281424 37.418198 BFGS: 219 15:44:43 -334.883580 37.508817 BFGS: 220 15:44:44 -336.498822 37.595973 BFGS: 221 15:44:45 -338.127495 37.679649 BFGS: 222 15:44:46 -339.773200 37.760951 BFGS: 223 15:44:46 -341.431628 37.838675 BFGS: 224 15:44:47 -343.102919 37.912720 BFGS: 225 15:44:48 -344.787879 37.983090 BFGS: 226 15:44:49 -346.487420 38.047387 BFGS: 227 15:44:49 -348.202584 38.110681 BFGS: 228 15:44:50 -349.932623 38.171059 BFGS: 229 15:44:50 -351.675620 38.227369 BFGS: 230 15:44:51 -353.431725 38.279997 BFGS: 231 15:44:51 -355.202292 38.330585 BFGS: 232 15:44:52 -356.987511 38.375397 BFGS: 233 15:44:53 -358.785687 38.417575 BFGS: 234 15:44:55 -360.597217 38.455385 BFGS: 235 15:44:56 -362.422661 38.489383 BFGS: 236 15:44:57 -364.262193 38.519811 BFGS: 237 15:44:57 -366.115201 38.545864 BFGS: 238 15:44:57 -367.982755 38.564214 BFGS: 239 15:44:57 -369.866340 38.583595 BFGS: 240 15:44:57 -371.765364 38.593801 BFGS: 241 15:44:58 -373.685358 38.608948 BFGS: 242 15:44:58 -375.619596 38.616956 BFGS: 243 15:44:58 -377.566785 38.628670 BFGS: 244 15:44:58 -379.528642 38.628082 BFGS: 245 15:44:58 -381.501777 38.625725 BFGS: 246 15:44:58 -383.489464 38.620932 BFGS: 247 15:44:58 -385.490072 38.609339 BFGS: 248 15:44:58 -387.501595 38.593618 BFGS: 249 15:44:58 -389.524863 38.575382 BFGS: 250 15:44:58 -391.564488 38.550066 BFGS: 251 15:44:58 -393.614334 38.521356 BFGS: 252 15:44:58 -395.675430 38.486370 BFGS: 253 15:44:58 -397.745948 38.446682 BFGS: 254 15:44:59 -399.825883 38.400980 BFGS: 255 15:44:59 -401.914743 38.349856 BFGS: 256 15:44:59 -404.012116 38.292839 BFGS: 257 15:44:59 -406.117390 38.229926 BFGS: 258 15:44:59 -408.229908 38.160793 BFGS: 259 15:44:59 -410.348879 38.085226 BFGS: 260 15:44:59 -412.474248 38.002875 BFGS: 261 15:44:59 -414.607077 37.914349 BFGS: 262 15:44:59 -416.746603 37.819192 BFGS: 263 15:44:59 -418.889713 37.715709 BFGS: 264 15:44:59 -421.032944 37.604742 BFGS: 265 15:44:59 -423.181386 37.494772 BFGS: 266 15:44:59 -425.330950 37.366368 BFGS: 267 15:45:00 -427.473513 37.228275 BFGS: 268 15:45:00 -429.608388 37.074456 BFGS: 269 15:45:00 -431.731727 36.908123 BFGS: 270 15:45:00 -433.840747 36.722926 BFGS: 271 15:45:00 -435.926101 36.517023 BFGS: 272 15:45:00 -438.003029 36.301590 BFGS: 273 15:45:00 -440.071281 36.075136 BFGS: 274 15:45:00 -442.129451 35.838155 BFGS: 275 15:45:00 -444.177463 35.589672 BFGS: 276 15:45:00 -446.212403 35.331372 BFGS: 277 15:45:00 -448.234279 35.058830 BFGS: 278 15:45:00 -450.240375 34.780292 BFGS: 279 15:45:00 -452.230782 34.482798 BFGS: 280 15:45:00 -454.200591 34.174450 BFGS: 281 15:45:00 -456.146992 33.853686 BFGS: 282 15:45:00 -458.070162 33.515887 BFGS: 283 15:45:00 -459.964243 33.167016 BFGS: 284 15:45:01 -461.830112 32.803292 BFGS: 285 15:45:01 -463.661594 32.424328 BFGS: 286 15:45:01 -465.457964 32.025978 BFGS: 287 15:45:01 -467.213407 31.613260 BFGS: 288 15:45:01 -468.928048 31.179452 BFGS: 289 15:45:01 -470.594658 30.730001 BFGS: 290 15:45:01 -472.213173 30.265158 BFGS: 291 15:45:01 -473.777109 29.777127 BFGS: 292 15:45:01 -475.284722 29.264870 BFGS: 293 15:45:01 -476.728888 28.734793 BFGS: 294 15:45:01 -478.110024 28.177469 BFGS: 295 15:45:01 -479.419477 27.604506 BFGS: 296 15:45:02 -480.661803 26.997232 BFGS: 297 15:45:02 -481.821294 26.379475 BFGS: 298 15:45:02 -482.909728 25.719839 BFGS: 299 15:45:03 -483.904682 25.066816 BFGS: 300 15:45:04 -484.828259 24.350948 BFGS: 301 15:45:04 -485.648206 23.667670 BFGS: 302 15:45:05 -486.397527 22.905125 BFGS: 303 15:45:06 -487.036984 22.184408 BFGS: 304 15:45:06 -487.598239 21.380224 BFGS: 305 15:45:07 -488.053864 20.613676 BFGS: 306 15:45:08 -488.422427 19.781676 BFGS: 307 15:45:09 -488.692804 18.965438 BFGS: 308 15:45:09 -488.876259 18.100691 BFGS: 309 15:45:09 -488.978272 17.243133 BFGS: 310 15:45:10 -489.024150 16.656469 BFGS: 311 15:45:11 -489.083670 16.128645 BFGS: 312 15:45:12 -489.153664 15.736445 BFGS: 313 15:45:12 -489.223466 15.497364 BFGS: 314 15:45:13 -489.275913 15.408476 BFGS: 315 15:45:14 -489.284925 15.488956 BFGS: 316 15:45:16 -489.287350 15.543425 BFGS: 317 15:45:16 -489.295894 15.721819 BFGS: 318 15:45:17 -489.310962 15.910315 BFGS: 319 15:45:18 -489.355913 16.304242 BFGS: 320 15:45:19 -489.454936 16.749854 BFGS: 321 15:45:20 -489.622403 17.125903 BFGS: 322 15:45:21 -489.854090 17.408515 BFGS: 323 15:45:22 -490.136762 17.617373 BFGS: 324 15:45:23 -490.473195 17.764974 BFGS: 325 15:45:24 -490.849677 17.867610 BFGS: 326 15:45:25 -491.256173 17.939761 BFGS: 327 15:45:26 -491.685153 17.993097 BFGS: 328 15:45:27 -492.111857 18.049374 BFGS: 329 15:45:28 -492.559502 18.098983 BFGS: 330 15:45:29 -493.008149 18.155168 BFGS: 331 15:45:30 -493.466035 18.215202 BFGS: 332 15:45:31 -493.923593 18.277431 BFGS: 333 15:45:31 -494.406816 18.341688 BFGS: 334 15:45:31 -494.890436 18.408684 BFGS: 335 15:45:31 -495.390515 18.479959 BFGS: 336 15:45:32 -495.903001 18.553364 BFGS: 337 15:45:32 -496.441458 18.627434 BFGS: 338 15:45:32 -496.986386 18.700914 BFGS: 339 15:45:33 -497.537556 18.782182 BFGS: 340 15:45:33 -498.090248 18.872504 BFGS: 341 15:45:33 -498.645712 18.974063 BFGS: 342 15:45:34 -499.198951 19.089820 BFGS: 343 15:45:34 -499.760446 19.431904 BFGS: 344 15:45:34 -500.349079 19.701657 BFGS: 345 15:45:34 -501.036491 19.844799 BFGS: 346 15:45:34 -501.727198 20.083643 BFGS: 347 15:45:35 -502.442469 20.281333 BFGS: 348 15:45:35 -503.186285 20.559096 BFGS: 349 15:45:35 -504.108215 20.668664 BFGS: 350 15:45:36 -505.067912 20.766543 BFGS: 351 15:45:36 -506.065637 20.890090 BFGS: 352 15:45:36 -507.116032 20.985820 BFGS: 353 15:45:37 -508.192121 21.072364 BFGS: 354 15:45:37 -509.271334 21.166241 BFGS: 355 15:45:37 -510.366118 21.267271 BFGS: 356 15:45:38 -511.495153 21.364587 BFGS: 357 15:45:38 -512.660052 21.457553 BFGS: 358 15:45:39 -513.863162 21.539492 BFGS: 359 15:45:39 -515.100145 21.623281 BFGS: 360 15:45:40 -516.380956 21.698583 BFGS: 361 15:45:40 -517.701272 21.767069 BFGS: 362 15:45:41 -519.069667 21.837880 BFGS: 363 15:45:41 -520.475324 21.887622 BFGS: 364 15:45:42 -521.931534 21.925660 BFGS: 365 15:45:42 -523.441191 21.953217 BFGS: 366 15:45:42 -525.009393 21.960869 BFGS: 367 15:45:43 -526.639525 21.957230 BFGS: 368 15:45:43 -528.330988 21.943287 BFGS: 369 15:45:44 -530.081383 21.898757 BFGS: 370 15:45:44 -531.925106 21.821037 BFGS: 371 15:45:45 -533.864444 21.712637 BFGS: 372 15:45:46 -535.891274 21.546218 BFGS: 373 15:45:46 -538.082161 21.293420 BFGS: 374 15:45:47 -540.507835 20.913622 BFGS: 375 15:45:48 -543.279383 20.374939 BFGS: 376 15:45:48 -546.656725 20.971833 BFGS: 377 15:45:49 -550.841797 21.691622 BFGS: 378 15:45:50 -553.817473 22.084749 BFGS: 379 15:45:50 -556.172073 22.233900 BFGS: 380 15:45:51 -558.217442 22.241236 BFGS: 381 15:45:52 -560.088527 22.172477 BFGS: 382 15:45:52 -561.880910 22.050940 BFGS: 383 15:45:53 -563.612063 21.905336 BFGS: 384 15:45:54 -565.325840 21.750809 BFGS: 385 15:45:55 -567.015323 21.577533 BFGS: 386 15:45:55 -568.703783 21.395149 BFGS: 387 15:45:55 -570.378569 21.214721 BFGS: 388 15:45:56 -572.047650 21.031493 BFGS: 389 15:45:57 -573.713332 20.845970 BFGS: 390 15:45:58 -575.365713 20.660399 BFGS: 391 15:45:59 -577.026481 20.463190 BFGS: 392 15:46:00 -578.671988 20.262381 BFGS: 393 15:46:01 -580.329826 20.039362 BFGS: 394 15:46:02 -581.969525 19.801983 BFGS: 395 15:46:03 -583.627990 19.534272 BFGS: 396 15:46:04 -585.272696 19.258603 BFGS: 397 15:46:05 -586.954487 18.907159 BFGS: 398 15:46:06 -588.608016 18.551971 BFGS: 399 15:46:07 -590.346331 18.110701 BFGS: 400 15:46:08 -592.026553 17.660301 BFGS: 401 15:46:09 -593.855621 17.048876 BFGS: 402 15:46:11 -595.591500 16.457297 BFGS: 403 15:46:12 -597.549397 15.627350 BFGS: 404 15:46:13 -599.356250 14.869726 BFGS: 405 15:46:14 -601.128328 13.922783 BFGS: 406 15:46:15 -602.816870 12.995057 BFGS: 407 15:46:16 -604.226490 11.993679 BFGS: 408 15:46:16 -605.521273 10.980990 BFGS: 409 15:46:17 -606.598177 10.406430 BFGS: 410 15:46:18 -607.564402 9.605236 BFGS: 411 15:46:19 -608.368434 9.173106 BFGS: 412 15:46:20 -609.074283 8.093615 BFGS: 413 15:46:21 -609.645219 7.254511 BFGS: 414 15:46:22 -610.114819 5.821705 BFGS: 415 15:46:23 -610.457882 4.700284 BFGS: 416 15:46:24 -610.694202 2.892778 BFGS: 417 15:46:25 -610.800552 1.475777 BFGS: 418 15:46:26 -610.810906 0.376115 BFGS: 419 15:46:27 -610.814016 0.246406 BFGS: 420 15:46:28 -610.815734 0.054483 BFGS: 421 15:46:29 -610.815962 0.011652 BFGS: 422 15:46:29 -610.815963 0.003280 BFGS: 423 15:46:30 -610.815963 0.000333 BFGS: 424 15:46:30 -610.815963 0.000038 BFGS: 425 15:46:31 -610.815963 0.000002 BFGS: 426 15:46:32 -610.815963 0.000000 BFGS: 427 15:46:33 -610.815963 0.000000 Minimization converged after 427 steps. Maximum force component: 5.081865295851205e-09 eV/Angstrom Maximum stress component: 4.795066999339516e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.27105320e-01 3.56387482e-31 5.00000000e-01] [1.00000000e+00 1.27105320e-01 5.00000000e-01] [8.72894680e-01 8.72894680e-01 5.00000000e-01] [7.93771987e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 4.60438654e-01 8.33333333e-01] [5.39561346e-01 2.06228013e-01 8.33333333e-01] [4.60438654e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 7.93771987e-01 1.66666667e-01] [2.06228013e-01 5.39561346e-01 1.66666667e-01] [5.96767318e-01 1.00000000e+00 8.09764680e-32] [1.00000000e+00 5.96767318e-01 1.12068744e-16] [4.03232682e-01 4.03232682e-01 5.60343722e-17] [2.63433984e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 9.30100651e-01 3.33333333e-01] [6.98993489e-02 7.36566016e-01 3.33333333e-01] [9.30100651e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.63433984e-01 6.66666667e-01] [7.36566016e-01 6.98993489e-02 6.66666667e-01] [1.85265827e-01 1.00000000e+00 2.94459884e-32] [1.00000000e+00 1.85265827e-01 5.60343722e-17] [8.14734173e-01 8.14734173e-01 1.12068744e-16] [8.51932493e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.18599160e-01 3.33333333e-01] [4.81400840e-01 1.48067507e-01 3.33333333e-01] [5.18599160e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.51932493e-01 6.66666667e-01] [1.48067507e-01 4.81400840e-01 6.66666667e-01]] cellpar = Cell([[6.07031145698055, 1.7088876607872383e-16, 3.427243122332451e-16], [-3.035155728490275, 5.257043930628857, 2.0245785488790987e-16], [4.427501706799717e-16, -7.598870249295234e-16, 3.348762212734419]]) forces = [[ 2.45050657e-09 6.89855943e-26 1.38367481e-25] [-1.22525328e-09 2.12220094e-09 8.17084953e-26] [-1.22525328e-09 -2.12220094e-09 -2.20064235e-25] [ 2.45050657e-09 6.89855943e-26 1.38353392e-25] [-1.22525328e-09 2.12220094e-09 8.15417742e-26] [-1.22525328e-09 -2.12220094e-09 -2.19970308e-25] [ 2.45050657e-09 6.89855943e-26 1.38390963e-25] [-1.22525328e-09 2.12220094e-09 8.16920580e-26] [-1.22525328e-09 -2.12220094e-09 -2.20045450e-25] [ 1.50589272e-09 4.23932364e-26 8.49978634e-26] [-7.52946359e-10 1.30414135e-09 5.02529174e-26] [-7.52946359e-10 -1.30414135e-09 -1.35189728e-25] [ 1.50589272e-09 4.24006090e-26 8.49837743e-26] [-7.52946359e-10 1.30414135e-09 5.01871682e-26] [-7.52946359e-10 -1.30414135e-09 -1.35286004e-25] [ 1.50589272e-09 4.23932364e-26 8.50049080e-26] [-7.52946359e-10 1.30414135e-09 5.02529174e-26] [-7.52946359e-10 -1.30414135e-09 -1.35189728e-25] [ 5.08186530e-09 1.43121441e-25 2.86955104e-25] [-2.54093265e-09 4.40102444e-09 1.69528635e-25] [-2.54093265e-09 -4.40102444e-09 -4.56408597e-25] [ 5.08186530e-09 1.43121441e-25 2.86917533e-25] [-2.54093265e-09 4.40102444e-09 1.69491064e-25] [-2.54093265e-09 -4.40102444e-09 -4.56464953e-25] [ 5.08186530e-09 1.43121441e-25 2.86955104e-25] [-2.54093265e-09 4.40102444e-09 1.69542724e-25] [-2.54093265e-09 -4.40102444e-09 -4.56408597e-25]] stress = [-1.12166467e-10 -1.12166467e-10 4.79506700e-10 -2.58362906e-26 -5.64112997e-28 3.02511636e-26] energy per atom = -22.622813459134527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.