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 09:27:02 -122.990073 21.664272 BFGS: 1 09:27:02 -142.332204 19.886261 BFGS: 2 09:27:02 -152.332909 13.897189 BFGS: 3 09:27:02 -163.426156 11.175890 BFGS: 4 09:27:03 -170.523260 8.655327 BFGS: 5 09:27:03 -175.775664 6.673985 BFGS: 6 09:27:03 -179.694574 6.042206 BFGS: 7 09:27:03 -182.347715 5.513060 BFGS: 8 09:27:03 -184.330330 5.045536 BFGS: 9 09:27:03 -185.933669 4.614444 BFGS: 10 09:27:03 -187.318921 4.203776 BFGS: 11 09:27:03 -188.577786 4.772500 BFGS: 12 09:27:03 -189.740989 5.337468 BFGS: 13 09:27:03 -190.818813 5.786441 BFGS: 14 09:27:04 -191.804196 6.092405 BFGS: 15 09:27:04 -192.687107 6.244026 BFGS: 16 09:27:04 -193.458510 6.231284 BFGS: 17 09:27:04 -194.153389 6.091802 BFGS: 18 09:27:04 -194.836376 5.856770 BFGS: 19 09:27:04 -195.538543 5.581417 BFGS: 20 09:27:04 -196.260072 5.319412 BFGS: 21 09:27:04 -196.991710 5.291670 BFGS: 22 09:27:04 -197.721842 5.247479 BFGS: 23 09:27:04 -198.441971 5.451015 BFGS: 24 09:27:04 -199.146786 5.629115 BFGS: 25 09:27:04 -199.832983 5.731949 BFGS: 26 09:27:04 -200.499072 5.767502 BFGS: 27 09:27:04 -201.142106 5.759720 BFGS: 28 09:27:04 -201.763002 5.704831 BFGS: 29 09:27:05 -202.360392 5.610576 BFGS: 30 09:27:05 -202.933841 5.481113 BFGS: 31 09:27:05 -203.481983 5.330487 BFGS: 32 09:27:05 -204.005528 5.155025 BFGS: 33 09:27:05 -204.504346 4.960364 BFGS: 34 09:27:05 -204.978904 4.750888 BFGS: 35 09:27:05 -205.430109 4.530277 BFGS: 36 09:27:05 -205.854822 4.304227 BFGS: 37 09:27:05 -206.252011 4.077791 BFGS: 38 09:27:05 -206.625199 3.846889 BFGS: 39 09:27:05 -206.977758 3.641136 BFGS: 40 09:27:05 -207.313366 3.432420 BFGS: 41 09:27:06 -207.633739 3.227869 BFGS: 42 09:27:06 -207.942216 3.034249 BFGS: 43 09:27:06 -208.240170 2.850309 BFGS: 44 09:27:06 -208.530452 2.671802 BFGS: 45 09:27:06 -208.814840 2.512181 BFGS: 46 09:27:06 -209.095006 2.415421 BFGS: 47 09:27:06 -209.372406 2.324935 BFGS: 48 09:27:07 -209.648264 2.240402 BFGS: 49 09:27:07 -209.923820 2.171654 BFGS: 50 09:27:07 -210.199096 2.097931 BFGS: 51 09:27:07 -210.475849 2.028694 BFGS: 52 09:27:07 -210.753104 1.998330 BFGS: 53 09:27:08 -211.031695 2.123558 BFGS: 54 09:27:08 -211.310120 2.239963 BFGS: 55 09:27:08 -211.588604 2.406802 BFGS: 56 09:27:08 -211.868092 2.576332 BFGS: 57 09:27:08 -212.149358 2.749658 BFGS: 58 09:27:08 -212.431487 2.925948 BFGS: 59 09:27:09 -212.714370 3.104979 BFGS: 60 09:27:09 -212.998322 3.286748 BFGS: 61 09:27:09 -213.283627 3.471786 BFGS: 62 09:27:09 -213.569798 3.659330 BFGS: 63 09:27:09 -213.857554 3.849565 BFGS: 64 09:27:10 -214.147723 4.043726 BFGS: 65 09:27:10 -214.439366 4.240259 BFGS: 66 09:27:10 -214.735012 4.448523 BFGS: 67 09:27:10 -215.034256 4.652783 BFGS: 68 09:27:10 -215.334877 4.857980 BFGS: 69 09:27:10 -215.638044 5.064435 BFGS: 70 09:27:11 -215.944397 5.276746 BFGS: 71 09:27:11 -216.252072 5.490428 BFGS: 72 09:27:11 -216.561737 5.706123 BFGS: 73 09:27:11 -216.873601 5.924178 BFGS: 74 09:27:11 -217.187793 6.144259 BFGS: 75 09:27:11 -217.505040 6.366763 BFGS: 76 09:27:12 -217.824402 6.591107 BFGS: 77 09:27:12 -218.146174 6.817522 BFGS: 78 09:27:12 -218.470475 7.046012 BFGS: 79 09:27:12 -218.799019 7.276534 BFGS: 80 09:27:13 -219.132562 7.511085 BFGS: 81 09:27:13 -219.468585 7.746852 BFGS: 82 09:27:13 -219.807383 7.984137 BFGS: 83 09:27:13 -220.149085 8.223011 BFGS: 84 09:27:13 -220.493782 8.463478 BFGS: 85 09:27:14 -220.841552 8.705511 BFGS: 86 09:27:14 -221.192471 8.949067 BFGS: 87 09:27:14 -221.546609 9.194092 BFGS: 88 09:27:14 -221.904035 9.440524 BFGS: 89 09:27:14 -222.265096 9.699138 BFGS: 90 09:27:14 -222.632502 9.950443 BFGS: 91 09:27:14 -223.003219 10.208682 BFGS: 92 09:27:14 -223.379212 10.462286 BFGS: 93 09:27:14 -223.758607 10.716573 BFGS: 94 09:27:14 -224.141691 10.971702 BFGS: 95 09:27:14 -224.528575 11.227675 BFGS: 96 09:27:15 -224.919334 11.484456 BFGS: 97 09:27:15 -225.314038 11.741993 BFGS: 98 09:27:15 -225.712753 12.000227 BFGS: 99 09:27:15 -226.115546 12.259096 BFGS: 100 09:27:15 -226.522486 12.518534 BFGS: 101 09:27:15 -226.933640 12.778477 BFGS: 102 09:27:15 -227.349188 13.037949 BFGS: 103 09:27:15 -227.769036 13.298534 BFGS: 104 09:27:15 -228.193383 13.559313 BFGS: 105 09:27:15 -228.622234 13.820268 BFGS: 106 09:27:15 -229.055654 14.081364 BFGS: 107 09:27:15 -229.493720 14.342559 BFGS: 108 09:27:15 -229.936511 14.603807 BFGS: 109 09:27:15 -230.384106 14.865057 BFGS: 110 09:27:15 -230.836588 15.126260 BFGS: 111 09:27:15 -231.294042 15.387368 BFGS: 112 09:27:15 -231.756554 15.648332 BFGS: 113 09:27:15 -232.224328 15.906307 BFGS: 114 09:27:15 -232.697012 16.166634 BFGS: 115 09:27:16 -233.175219 16.426477 BFGS: 116 09:27:16 -233.658887 16.685967 BFGS: 117 09:27:16 -234.148091 16.945097 BFGS: 118 09:27:16 -234.642926 17.203836 BFGS: 119 09:27:16 -235.143495 17.462149 BFGS: 120 09:27:16 -235.649902 17.720005 BFGS: 121 09:27:17 -236.162256 17.977373 BFGS: 122 09:27:17 -236.680666 18.234225 BFGS: 123 09:27:17 -237.205243 18.490532 BFGS: 124 09:27:17 -237.736101 18.746271 BFGS: 125 09:27:17 -238.273676 19.001417 BFGS: 126 09:27:17 -238.818421 19.255569 BFGS: 127 09:27:17 -239.369634 19.509524 BFGS: 128 09:27:18 -239.929758 19.766022 BFGS: 129 09:27:18 -240.496782 20.019433 BFGS: 130 09:27:18 -241.070685 20.271917 BFGS: 131 09:27:18 -241.651711 20.523417 BFGS: 132 09:27:18 -242.240011 20.774015 BFGS: 133 09:27:18 -242.835724 21.023770 BFGS: 134 09:27:19 -243.440190 21.272715 BFGS: 135 09:27:19 -244.051461 21.520169 BFGS: 136 09:27:19 -244.670568 21.766732 BFGS: 137 09:27:19 -245.298059 22.012416 BFGS: 138 09:27:19 -245.936238 22.259660 BFGS: 139 09:27:19 -246.584307 22.513754 BFGS: 140 09:27:19 -247.243245 22.756650 BFGS: 141 09:27:20 -247.910023 23.000842 BFGS: 142 09:27:20 -248.585377 23.244279 BFGS: 143 09:27:20 -249.270316 23.489249 BFGS: 144 09:27:20 -249.964407 23.731661 BFGS: 145 09:27:20 -250.667502 23.972885 BFGS: 146 09:27:20 -251.379711 24.213099 BFGS: 147 09:27:21 -252.101414 24.452335 BFGS: 148 09:27:21 -252.832901 24.689864 BFGS: 149 09:27:21 -253.573898 24.926796 BFGS: 150 09:27:21 -254.324552 25.162909 BFGS: 151 09:27:21 -255.084994 25.398121 BFGS: 152 09:27:22 -255.855436 25.632382 BFGS: 153 09:27:22 -256.635963 25.865687 BFGS: 154 09:27:22 -257.427107 26.103253 BFGS: 155 09:27:22 -258.230430 26.337617 BFGS: 156 09:27:22 -259.045577 26.568060 BFGS: 157 09:27:22 -259.871475 26.798053 BFGS: 158 09:27:23 -260.707988 27.026816 BFGS: 159 09:27:23 -261.555196 27.254480 BFGS: 160 09:27:23 -262.413715 27.481007 BFGS: 161 09:27:23 -263.284126 27.707977 BFGS: 162 09:27:23 -264.165601 27.932935 BFGS: 163 09:27:23 -265.058169 28.156467 BFGS: 164 09:27:24 -265.961936 28.378636 BFGS: 165 09:27:24 -266.877008 28.599447 BFGS: 166 09:27:24 -267.803486 28.818892 BFGS: 167 09:27:24 -268.741468 29.036956 BFGS: 168 09:27:24 -269.691048 29.253619 BFGS: 169 09:27:24 -270.652313 29.468853 BFGS: 170 09:27:24 -271.625349 29.682633 BFGS: 171 09:27:25 -272.610236 29.894928 BFGS: 172 09:27:25 -273.607050 30.105706 BFGS: 173 09:27:25 -274.615863 30.314933 BFGS: 174 09:27:25 -275.636744 30.522574 BFGS: 175 09:27:25 -276.669852 30.728593 BFGS: 176 09:27:25 -277.715257 30.931828 BFGS: 177 09:27:26 -278.772953 31.133796 BFGS: 178 09:27:26 -279.843010 31.334180 BFGS: 179 09:27:26 -280.926191 31.532878 BFGS: 180 09:27:26 -282.021545 31.729866 BFGS: 181 09:27:26 -283.130369 31.926241 BFGS: 182 09:27:26 -284.251845 32.119698 BFGS: 183 09:27:26 -285.385892 32.311084 BFGS: 184 09:27:26 -286.532535 32.500413 BFGS: 185 09:27:26 -287.691798 32.687665 BFGS: 186 09:27:26 -288.863702 32.872809 BFGS: 187 09:27:27 -290.048263 33.055804 BFGS: 188 09:27:27 -291.245809 33.235526 BFGS: 189 09:27:27 -292.455984 33.414289 BFGS: 190 09:27:27 -293.679550 33.590256 BFGS: 191 09:27:27 -294.916140 33.763997 BFGS: 192 09:27:28 -296.165603 33.935061 BFGS: 193 09:27:28 -297.427888 34.103719 BFGS: 194 09:27:28 -298.703719 34.270248 BFGS: 195 09:27:28 -299.992482 34.433760 BFGS: 196 09:27:28 -301.294123 34.594673 BFGS: 197 09:27:28 -302.608626 34.752979 BFGS: 198 09:27:29 -303.935980 34.908632 BFGS: 199 09:27:29 -305.277098 35.063850 BFGS: 200 09:27:29 -306.634715 35.212643 BFGS: 201 09:27:29 -308.006348 35.362468 BFGS: 202 09:27:29 -309.391089 35.510613 BFGS: 203 09:27:29 -310.789968 35.654621 BFGS: 204 09:27:30 -312.201135 35.795307 BFGS: 205 09:27:30 -313.624674 35.932699 BFGS: 206 09:27:30 -315.060652 36.066819 BFGS: 207 09:27:30 -316.509131 36.197674 BFGS: 208 09:27:30 -317.970169 36.325260 BFGS: 209 09:27:30 -319.443815 36.449568 BFGS: 210 09:27:30 -320.930119 36.570585 BFGS: 211 09:27:30 -322.429126 36.688295 BFGS: 212 09:27:31 -323.940879 36.802681 BFGS: 213 09:27:31 -325.465421 36.913726 BFGS: 214 09:27:31 -327.002793 37.021412 BFGS: 215 09:27:32 -328.553037 37.125720 BFGS: 216 09:27:32 -330.116196 37.226632 BFGS: 217 09:27:32 -331.692311 37.324130 BFGS: 218 09:27:32 -333.281424 37.418198 BFGS: 219 09:27:32 -334.883580 37.508817 BFGS: 220 09:27:32 -336.498822 37.595973 BFGS: 221 09:27:32 -338.127495 37.679649 BFGS: 222 09:27:33 -339.773200 37.760951 BFGS: 223 09:27:33 -341.431628 37.838675 BFGS: 224 09:27:33 -343.102919 37.912720 BFGS: 225 09:27:33 -344.787879 37.983090 BFGS: 226 09:27:33 -346.487420 38.047387 BFGS: 227 09:27:33 -348.202584 38.110681 BFGS: 228 09:27:34 -349.932623 38.171059 BFGS: 229 09:27:34 -351.675620 38.227369 BFGS: 230 09:27:34 -353.431725 38.279997 BFGS: 231 09:27:34 -355.202292 38.330585 BFGS: 232 09:27:35 -356.987511 38.375397 BFGS: 233 09:27:35 -358.785687 38.417575 BFGS: 234 09:27:35 -360.597217 38.455385 BFGS: 235 09:27:35 -362.422661 38.489383 BFGS: 236 09:27:35 -364.262193 38.519811 BFGS: 237 09:27:35 -366.115201 38.545864 BFGS: 238 09:27:35 -367.982755 38.564214 BFGS: 239 09:27:36 -369.866340 38.583595 BFGS: 240 09:27:36 -371.765364 38.593801 BFGS: 241 09:27:36 -373.685358 38.608948 BFGS: 242 09:27:36 -375.619596 38.616957 BFGS: 243 09:27:36 -377.566785 38.628670 BFGS: 244 09:27:36 -379.528642 38.628082 BFGS: 245 09:27:36 -381.501777 38.625725 BFGS: 246 09:27:36 -383.489464 38.620932 BFGS: 247 09:27:37 -385.490072 38.609339 BFGS: 248 09:27:37 -387.501595 38.593618 BFGS: 249 09:27:37 -389.524863 38.575382 BFGS: 250 09:27:37 -391.564488 38.550066 BFGS: 251 09:27:37 -393.614334 38.521356 BFGS: 252 09:27:37 -395.675430 38.486370 BFGS: 253 09:27:37 -397.745948 38.446682 BFGS: 254 09:27:37 -399.825883 38.400980 BFGS: 255 09:27:38 -401.914743 38.349856 BFGS: 256 09:27:38 -404.012116 38.292839 BFGS: 257 09:27:38 -406.117390 38.229926 BFGS: 258 09:27:38 -408.229908 38.160793 BFGS: 259 09:27:38 -410.348879 38.085226 BFGS: 260 09:27:38 -412.474248 38.002876 BFGS: 261 09:27:38 -414.607077 37.914349 BFGS: 262 09:27:38 -416.746603 37.819192 BFGS: 263 09:27:38 -418.889712 37.715709 BFGS: 264 09:27:38 -421.032944 37.604742 BFGS: 265 09:27:39 -423.181386 37.494772 BFGS: 266 09:27:39 -425.330950 37.366368 BFGS: 267 09:27:39 -427.473512 37.228275 BFGS: 268 09:27:39 -429.608388 37.074456 BFGS: 269 09:27:39 -431.731727 36.908123 BFGS: 270 09:27:39 -433.840747 36.722926 BFGS: 271 09:27:39 -435.926101 36.517023 BFGS: 272 09:27:39 -438.003029 36.301590 BFGS: 273 09:27:39 -440.071281 36.075136 BFGS: 274 09:27:39 -442.129451 35.838155 BFGS: 275 09:27:40 -444.177463 35.589672 BFGS: 276 09:27:40 -446.212403 35.331372 BFGS: 277 09:27:40 -448.234279 35.058830 BFGS: 278 09:27:40 -450.240375 34.780292 BFGS: 279 09:27:40 -452.230782 34.482798 BFGS: 280 09:27:40 -454.200591 34.174450 BFGS: 281 09:27:40 -456.146992 33.853686 BFGS: 282 09:27:40 -458.070161 33.515887 BFGS: 283 09:27:40 -459.964243 33.167016 BFGS: 284 09:27:41 -461.830112 32.803292 BFGS: 285 09:27:41 -463.661594 32.424328 BFGS: 286 09:27:41 -465.457963 32.025978 BFGS: 287 09:27:41 -467.213407 31.613260 BFGS: 288 09:27:41 -468.928048 31.179452 BFGS: 289 09:27:41 -470.594658 30.730002 BFGS: 290 09:27:41 -472.213173 30.265158 BFGS: 291 09:27:41 -473.777109 29.777127 BFGS: 292 09:27:41 -475.284722 29.264870 BFGS: 293 09:27:42 -476.728888 28.734793 BFGS: 294 09:27:42 -478.110024 28.177470 BFGS: 295 09:27:42 -479.419477 27.604506 BFGS: 296 09:27:42 -480.661803 26.997232 BFGS: 297 09:27:42 -481.821294 26.379475 BFGS: 298 09:27:42 -482.909728 25.719839 BFGS: 299 09:27:42 -483.904682 25.066816 BFGS: 300 09:27:42 -484.828259 24.350948 BFGS: 301 09:27:42 -485.648206 23.667670 BFGS: 302 09:27:42 -486.397527 22.905125 BFGS: 303 09:27:43 -487.036984 22.184408 BFGS: 304 09:27:43 -487.598239 21.380224 BFGS: 305 09:27:43 -488.053864 20.613676 BFGS: 306 09:27:43 -488.422427 19.781676 BFGS: 307 09:27:43 -488.692804 18.965438 BFGS: 308 09:27:43 -488.876259 18.100691 BFGS: 309 09:27:43 -488.978272 17.243133 BFGS: 310 09:27:43 -489.024150 16.656469 BFGS: 311 09:27:43 -489.083670 16.128645 BFGS: 312 09:27:43 -489.153664 15.736445 BFGS: 313 09:27:43 -489.223466 15.497364 BFGS: 314 09:27:43 -489.275913 15.408476 BFGS: 315 09:27:43 -489.284925 15.488956 BFGS: 316 09:27:43 -489.287350 15.543425 BFGS: 317 09:27:43 -489.295894 15.721819 BFGS: 318 09:27:43 -489.310962 15.910315 BFGS: 319 09:27:44 -489.355913 16.304242 BFGS: 320 09:27:44 -489.454936 16.749854 BFGS: 321 09:27:44 -489.622403 17.125903 BFGS: 322 09:27:44 -489.854090 17.408515 BFGS: 323 09:27:44 -490.136762 17.617373 BFGS: 324 09:27:44 -490.473195 17.764974 BFGS: 325 09:27:44 -490.849677 17.867610 BFGS: 326 09:27:44 -491.256173 17.939761 BFGS: 327 09:27:44 -491.685153 17.993097 BFGS: 328 09:27:44 -492.111857 18.049374 BFGS: 329 09:27:44 -492.559501 18.098984 BFGS: 330 09:27:44 -493.008149 18.155168 BFGS: 331 09:27:44 -493.466035 18.215202 BFGS: 332 09:27:44 -493.923592 18.277431 BFGS: 333 09:27:44 -494.406816 18.341688 BFGS: 334 09:27:44 -494.890436 18.408684 BFGS: 335 09:27:44 -495.390514 18.479960 BFGS: 336 09:27:44 -495.903001 18.553364 BFGS: 337 09:27:45 -496.441458 18.627435 BFGS: 338 09:27:45 -496.986386 18.700914 BFGS: 339 09:27:45 -497.537557 18.782182 BFGS: 340 09:27:45 -498.090250 18.872505 BFGS: 341 09:27:45 -498.645714 18.974063 BFGS: 342 09:27:45 -499.198955 19.089820 BFGS: 343 09:27:45 -499.760419 19.431247 BFGS: 344 09:27:45 -500.348796 19.701068 BFGS: 345 09:27:46 -501.036005 19.844663 BFGS: 346 09:27:46 -501.726889 20.079302 BFGS: 347 09:27:46 -502.440066 20.277781 BFGS: 348 09:27:46 -503.099079 20.568034 BFGS: 349 09:27:46 -504.055949 20.640470 BFGS: 350 09:27:46 -505.011264 20.731205 BFGS: 351 09:27:46 -505.970064 20.819622 BFGS: 352 09:27:46 -506.940815 20.916383 BFGS: 353 09:27:46 -507.921339 20.996219 BFGS: 354 09:27:46 -508.931677 21.075111 BFGS: 355 09:27:46 -509.983477 21.137326 BFGS: 356 09:27:46 -511.084472 21.177813 BFGS: 357 09:27:46 -512.232156 21.197800 BFGS: 358 09:27:46 -513.419331 21.197898 BFGS: 359 09:27:47 -514.645061 21.181426 BFGS: 360 09:27:47 -515.906885 21.142606 BFGS: 361 09:27:47 -517.182308 21.103510 BFGS: 362 09:27:47 -518.473812 21.067968 BFGS: 363 09:27:47 -519.766916 21.017133 BFGS: 364 09:27:47 -521.077051 20.957883 BFGS: 365 09:27:47 -522.393343 20.896573 BFGS: 366 09:27:47 -523.709946 20.834162 BFGS: 367 09:27:47 -525.021771 20.771604 BFGS: 368 09:27:47 -526.329885 20.714554 BFGS: 369 09:27:47 -527.603605 20.657565 BFGS: 370 09:27:47 -528.886657 20.578612 BFGS: 371 09:27:47 -530.179934 20.470632 BFGS: 372 09:27:47 -531.486146 20.330786 BFGS: 373 09:27:47 -532.795005 20.126513 BFGS: 374 09:27:48 -534.149559 19.815474 BFGS: 375 09:27:48 -535.591720 19.352521 BFGS: 376 09:27:48 -537.174442 18.648898 BFGS: 377 09:27:48 -538.980307 17.562340 BFGS: 378 09:27:48 -541.125709 15.838230 BFGS: 379 09:27:48 -543.364064 13.580912 BFGS: 380 09:27:48 -545.813851 10.770479 BFGS: 381 09:27:48 -548.572927 11.291520 BFGS: 382 09:27:48 -550.968819 12.885383 BFGS: 383 09:27:48 -552.243478 13.853490 BFGS: 384 09:27:48 -553.143538 16.278173 BFGS: 385 09:27:48 -553.605880 17.964104 BFGS: 386 09:27:48 -553.957585 19.694949 BFGS: 387 09:27:48 -554.470425 18.904481 BFGS: 388 09:27:48 -554.908994 18.984435 BFGS: 389 09:27:48 -555.334463 16.952175 BFGS: 390 09:27:48 -555.679375 15.027567 BFGS: 391 09:27:49 -555.977126 12.679552 BFGS: 392 09:27:49 -556.348303 10.246005 BFGS: 393 09:27:49 -557.136296 7.642765 BFGS: 394 09:27:49 -557.773989 7.510811 BFGS: 395 09:27:49 -558.392162 8.344060 BFGS: 396 09:27:49 -559.003645 9.154266 BFGS: 397 09:27:49 -559.606447 9.963275 BFGS: 398 09:27:49 -560.167126 10.426510 BFGS: 399 09:27:49 -560.749261 10.816365 BFGS: 400 09:27:49 -561.348234 11.339574 BFGS: 401 09:27:49 -561.952608 11.856164 BFGS: 402 09:27:49 -562.558537 12.371273 BFGS: 403 09:27:49 -563.167456 12.877508 BFGS: 404 09:27:49 -563.779254 13.399009 BFGS: 405 09:27:49 -564.393504 13.936391 BFGS: 406 09:27:49 -565.008463 14.438986 BFGS: 407 09:27:50 -565.625684 14.936178 BFGS: 408 09:27:50 -566.244027 15.454746 BFGS: 409 09:27:50 -566.862826 15.943720 BFGS: 410 09:27:50 -567.483580 16.486472 BFGS: 411 09:27:50 -568.102112 16.954729 BFGS: 412 09:27:50 -568.721634 17.445726 BFGS: 413 09:27:50 -569.339582 17.934224 BFGS: 414 09:27:50 -569.956358 18.408323 BFGS: 415 09:27:50 -570.571429 18.853004 BFGS: 416 09:27:50 -571.184365 19.305314 BFGS: 417 09:27:50 -571.793272 19.727754 BFGS: 418 09:27:50 -572.398939 20.154430 BFGS: 419 09:27:50 -572.998340 20.552996 BFGS: 420 09:27:50 -573.593598 20.969703 BFGS: 421 09:27:50 -574.183226 21.349826 BFGS: 422 09:27:50 -574.766618 21.739410 BFGS: 423 09:27:51 -575.339741 22.033375 BFGS: 424 09:27:51 -575.905527 22.339057 BFGS: 425 09:27:51 -576.460535 22.603962 BFGS: 426 09:27:51 -577.003922 22.871169 BFGS: 427 09:27:51 -577.533300 23.064386 BFGS: 428 09:27:51 -578.049163 23.243469 BFGS: 429 09:27:51 -578.550438 23.406743 BFGS: 430 09:27:51 -579.033791 23.499166 BFGS: 431 09:27:51 -579.500088 23.540010 BFGS: 432 09:27:51 -579.948626 23.537835 BFGS: 433 09:27:51 -580.378853 23.473669 BFGS: 434 09:27:51 -580.790978 23.359366 BFGS: 435 09:27:52 -581.187461 23.190298 BFGS: 436 09:27:52 -581.571240 22.947640 BFGS: 437 09:27:52 -581.949784 23.464664 BFGS: 438 09:27:52 -582.322926 24.680400 BFGS: 439 09:27:52 -582.711318 25.947012 BFGS: 440 09:27:52 -583.127543 27.242236 BFGS: 441 09:27:52 -583.591221 28.544584 BFGS: 442 09:27:52 -584.130558 29.862462 BFGS: 443 09:27:52 -584.774845 31.172473 BFGS: 444 09:27:52 -585.558238 32.460411 BFGS: 445 09:27:52 -586.518054 33.702822 BFGS: 446 09:27:52 -587.689553 34.857371 BFGS: 447 09:27:52 -589.135602 35.903357 BFGS: 448 09:27:52 -590.903793 36.716703 BFGS: 449 09:27:52 -593.100709 37.173594 BFGS: 450 09:27:52 -595.839783 36.882525 BFGS: 451 09:27:53 -598.757514 35.289166 BFGS: 452 09:27:53 -600.860579 32.885292 BFGS: 453 09:27:53 -602.638814 30.021195 BFGS: 454 09:27:53 -604.219827 26.847316 BFGS: 455 09:27:53 -605.727564 23.438322 BFGS: 456 09:27:53 -607.020770 19.848637 BFGS: 457 09:27:53 -608.285573 16.111346 BFGS: 458 09:27:53 -609.213001 12.196384 BFGS: 459 09:27:53 -610.094531 8.240802 BFGS: 460 09:27:53 -610.554161 4.151965 BFGS: 461 09:27:53 -610.797817 1.160631 BFGS: 462 09:27:53 -610.814321 0.422476 BFGS: 463 09:27:53 -610.815697 0.110706 BFGS: 464 09:27:53 -610.815931 0.037999 BFGS: 465 09:27:53 -610.815963 0.002190 BFGS: 466 09:27:53 -610.815963 0.001412 BFGS: 467 09:27:54 -610.815963 0.000073 BFGS: 468 09:27:54 -610.815963 0.000005 BFGS: 469 09:27:54 -610.815963 0.000000 BFGS: 470 09:27:54 -610.815963 0.000000 Minimization converged after 470 steps. Maximum force component: 3.4795300524864896e-10 eV/Angstrom Maximum stress component: 4.149304175919695e-11 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 0.00000000e+00 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 0.00000000e+00] [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 0.00000000e+00] [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([[6.070311456985095, 6.186986825721471e-17, 3.4664508900733463e-16], [-3.0351557284925477, 5.257043930632806, 1.8368700266428556e-16], [4.3625532388422716e-16, -7.625906607525713e-16, 3.3487622127216334]]) forces = [[ 9.05781801e-11 9.01073781e-28 5.22882271e-27] [-4.52890901e-11 7.84430050e-11 2.73149371e-27] [-4.52890901e-11 -7.84430050e-11 -7.85699630e-27] [ 9.05781801e-11 9.08446361e-28 5.17246628e-27] [-4.52890901e-11 7.84430050e-11 2.81602835e-27] [-4.52890901e-11 -7.84430050e-11 -7.87578177e-27] [ 9.05781801e-11 8.93701200e-28 5.22177815e-27] [-4.52890901e-11 7.84430050e-11 2.73619008e-27] [-4.52890901e-11 -7.84430050e-11 -7.85112584e-27] [ 2.19772722e-11 2.23996898e-28 1.24855445e-27] [-1.09886361e-11 1.90328760e-11 6.74422744e-28] [-1.09886361e-11 -1.90328760e-11 -1.92004197e-27] [ 2.19772722e-11 2.35055769e-28 1.27379744e-27] [-1.09886361e-11 1.90328760e-11 6.83815482e-28] [-1.09886361e-11 -1.90328760e-11 -1.86838191e-27] [ 2.19772722e-11 2.23996898e-28 1.24327104e-27] [-1.09886361e-11 1.90328760e-11 6.83815482e-28] [-1.09886361e-11 -1.90328760e-11 -1.92004197e-27] [ 3.47953005e-10 3.48742826e-27 1.98698537e-26] [-1.73976503e-10 3.01336142e-10 1.05290223e-26] [-1.73976503e-10 -3.01336142e-10 -3.04176614e-26] [ 3.47953005e-10 3.54640890e-27 1.98886392e-26] [-1.73976503e-10 3.01336142e-10 1.05419373e-26] [-1.73976503e-10 -3.01336142e-10 -3.02955559e-26] [ 3.47953005e-10 3.42844762e-27 1.98440237e-26] [-1.73976503e-10 3.01336142e-10 1.05290223e-26] [-1.73976503e-10 -3.01336142e-10 -3.03988760e-26]] stress = [-4.14930418e-11 -4.14930418e-11 1.95579981e-12 -9.44839423e-27 5.33995647e-27 -6.11043140e-28] energy per atom = -22.622813459134704 =============================================== 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.