element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:36:50 -269.444269 12.159578 BFGS: 1 11:36:50 -271.169294 11.757741 BFGS: 2 11:36:50 -272.880166 11.608645 BFGS: 3 11:36:51 -274.517780 11.184710 BFGS: 4 11:36:51 -276.133561 10.957273 BFGS: 5 11:36:51 -277.670804 10.552568 BFGS: 6 11:36:51 -279.164791 10.219378 BFGS: 7 11:36:51 -280.586532 9.773191 BFGS: 8 11:36:51 -281.953370 9.374482 BFGS: 9 11:36:51 -283.244301 8.892701 BFGS: 10 11:36:51 -284.466981 8.410800 BFGS: 11 11:36:51 -285.613640 7.914907 BFGS: 12 11:36:51 -286.675944 7.335000 BFGS: 13 11:36:51 -287.658192 6.788929 BFGS: 14 11:36:51 -288.547802 6.189152 BFGS: 15 11:36:51 -289.355238 5.555868 BFGS: 16 11:36:51 -290.069834 4.890003 BFGS: 17 11:36:51 -290.678327 4.227156 BFGS: 18 11:36:51 -291.177923 3.438008 BFGS: 19 11:36:51 -291.577577 2.682338 BFGS: 20 11:36:52 -291.858929 2.001184 BFGS: 21 11:36:52 -292.027274 1.130999 BFGS: 22 11:36:52 -292.089427 1.267233 BFGS: 23 11:36:52 -292.070317 2.267200 BFGS: 24 11:36:52 -292.088123 1.585956 BFGS: 25 11:36:52 -292.086146 1.404572 BFGS: 26 11:36:52 -292.103786 0.874605 BFGS: 27 11:36:52 -292.090185 1.820667 BFGS: 28 11:36:52 -292.111715 0.702079 BFGS: 29 11:36:52 -292.113726 0.968001 BFGS: 30 11:36:52 -292.122523 1.004333 BFGS: 31 11:36:52 -292.161713 1.122857 BFGS: 32 11:36:52 -292.203611 1.951515 BFGS: 33 11:36:52 -292.249255 2.953846 BFGS: 34 11:36:52 -291.358112 10.203637 BFGS: 35 11:36:52 -292.148059 5.639758 BFGS: 36 11:36:52 -292.316392 2.701366 BFGS: 37 11:36:52 -292.367437 1.509631 BFGS: 38 11:36:52 -292.408302 1.651649 BFGS: 39 11:36:52 -292.494948 2.322912 BFGS: 40 11:36:52 -292.639880 3.883203 BFGS: 41 11:36:53 -292.624348 6.692744 BFGS: 42 11:36:53 -292.834208 4.917066 BFGS: 43 11:36:53 -292.988050 4.289231 BFGS: 44 11:36:53 -293.139825 3.838006 BFGS: 45 11:36:53 -293.289041 3.258750 BFGS: 46 11:36:53 -293.611629 3.248791 BFGS: 47 11:36:53 -293.938165 3.315703 BFGS: 48 11:36:53 -294.213938 3.087370 BFGS: 49 11:36:53 -294.410364 2.921738 BFGS: 50 11:36:53 -294.743973 3.357932 BFGS: 51 11:36:53 -295.090487 3.770762 BFGS: 52 11:36:53 -295.413076 4.311138 BFGS: 53 11:36:53 -295.795185 4.821512 BFGS: 54 11:36:53 -296.167609 5.147507 BFGS: 55 11:36:53 -296.562282 5.467944 BFGS: 56 11:36:53 -296.972693 5.769863 BFGS: 57 11:36:53 -297.402743 6.077489 BFGS: 58 11:36:53 -297.852924 6.393160 BFGS: 59 11:36:53 -298.322066 6.711773 BFGS: 60 11:36:53 -298.813134 7.038815 BFGS: 61 11:36:53 -299.327245 7.385539 BFGS: 62 11:36:53 -299.863451 7.740416 BFGS: 63 11:36:54 -300.423002 8.098607 BFGS: 64 11:36:54 -301.009459 8.473048 BFGS: 65 11:36:54 -301.623266 8.849585 BFGS: 66 11:36:54 -302.268754 9.245406 BFGS: 67 11:36:54 -302.947290 9.651414 BFGS: 68 11:36:54 -303.664216 10.076053 BFGS: 69 11:36:54 -304.424281 10.525572 BFGS: 70 11:36:54 -305.234154 10.994506 BFGS: 71 11:36:54 -306.101789 11.490388 BFGS: 72 11:36:54 -307.037232 12.021634 BFGS: 73 11:36:54 -308.051951 12.578067 BFGS: 74 11:36:54 -309.159607 13.186652 BFGS: 75 11:36:54 -310.373957 13.800690 BFGS: 76 11:36:55 -311.706536 14.440815 BFGS: 77 11:36:55 -313.169025 15.075470 BFGS: 78 11:36:55 -314.767957 15.691984 BFGS: 79 11:36:55 -316.501189 16.258513 BFGS: 80 11:36:55 -318.358795 16.767351 BFGS: 81 11:36:55 -320.316593 17.208636 BFGS: 82 11:36:55 -322.307235 17.530116 BFGS: 83 11:36:55 -323.828608 17.702756 BFGS: 84 11:36:55 -325.079474 17.839853 BFGS: 85 11:36:55 -326.210695 17.951685 BFGS: 86 11:36:55 -327.293976 18.046932 BFGS: 87 11:36:55 -328.359303 18.112996 BFGS: 88 11:36:55 -329.419048 18.161451 BFGS: 89 11:36:55 -330.476475 18.197719 BFGS: 90 11:36:55 -331.531217 18.209243 BFGS: 91 11:36:55 -332.584617 18.202827 BFGS: 92 11:36:55 -333.637061 18.181949 BFGS: 93 11:36:55 -334.689053 18.151564 BFGS: 94 11:36:55 -335.740914 18.107960 BFGS: 95 11:36:56 -336.793347 18.047961 BFGS: 96 11:36:56 -337.847851 17.974748 BFGS: 97 11:36:56 -338.903476 17.875249 BFGS: 98 11:36:56 -339.962534 17.765710 BFGS: 99 11:36:56 -341.023864 17.627007 BFGS: 100 11:36:56 -342.089369 17.486547 BFGS: 101 11:36:56 -343.155409 17.316413 BFGS: 102 11:36:56 -344.222355 17.129710 BFGS: 103 11:36:56 -345.289014 16.923422 BFGS: 104 11:36:56 -346.356170 16.719098 BFGS: 105 11:36:56 -347.420458 16.486339 BFGS: 106 11:36:56 -348.484591 16.252228 BFGS: 107 11:36:56 -349.546261 16.006335 BFGS: 108 11:36:56 -350.607569 15.742300 BFGS: 109 11:36:56 -351.667933 15.449381 BFGS: 110 11:36:57 -352.733875 15.336871 BFGS: 111 11:36:57 -353.795150 16.102770 BFGS: 112 11:36:57 -354.857169 16.677025 BFGS: 113 11:36:57 -355.918718 17.446724 BFGS: 114 11:36:57 -356.981831 18.015337 BFGS: 115 11:36:57 -358.045072 18.790313 BFGS: 116 11:36:57 -359.110580 19.428317 BFGS: 117 11:36:57 -360.178123 20.501899 BFGS: 118 11:36:57 -361.247110 21.777857 BFGS: 119 11:36:57 -362.321612 22.911087 BFGS: 120 11:36:57 -363.398662 24.255635 BFGS: 121 11:36:57 -364.481978 25.459463 BFGS: 122 11:36:57 -365.569220 26.883632 BFGS: 123 11:36:57 -366.663908 28.152814 BFGS: 124 11:36:57 -367.763181 29.664653 BFGS: 125 11:36:58 -368.871081 30.998478 BFGS: 126 11:36:58 -369.983202 32.615295 BFGS: 127 11:36:58 -371.106593 33.994099 BFGS: 128 11:36:58 -372.231207 35.734372 BFGS: 129 11:36:58 -373.370175 37.135090 BFGS: 130 11:36:58 -374.506709 39.001629 BFGS: 131 11:36:58 -375.660284 40.391127 BFGS: 132 11:36:58 -376.803799 42.392316 BFGS: 133 11:36:58 -377.967350 43.725611 BFGS: 134 11:36:58 -379.110350 45.845584 BFGS: 135 11:36:58 -380.277013 47.164908 BFGS: 136 11:36:58 -381.417709 49.304614 BFGS: 137 11:36:58 -382.579552 50.628858 BFGS: 138 11:36:59 -383.707967 52.737970 BFGS: 139 11:36:59 -384.859115 54.126132 BFGS: 140 11:36:59 -385.975098 56.118798 BFGS: 141 11:36:59 -387.118923 57.630594 BFGS: 142 11:36:59 -388.230626 59.435344 BFGS: 143 11:36:59 -389.379733 61.128287 BFGS: 144 11:36:59 -390.508197 62.693908 BFGS: 145 11:36:59 -391.684004 64.598603 BFGS: 146 11:36:59 -392.821990 65.944652 BFGS: 147 11:37:00 -393.919694 67.735390 BFGS: 148 11:37:00 -394.986905 68.861496 BFGS: 149 11:37:00 -396.026786 70.459761 BFGS: 150 11:37:00 -397.038455 71.332377 BFGS: 151 11:37:00 -398.008996 72.725563 BFGS: 152 11:37:00 -398.927791 73.009655 BFGS: 153 11:37:00 -399.777653 74.215045 BFGS: 154 11:37:00 -400.644354 73.566544 BFGS: 155 11:37:00 -401.750105 75.547456 BFGS: 156 11:37:00 -403.016072 74.219972 BFGS: 157 11:37:01 -404.535546 75.166479 BFGS: 158 11:37:01 -406.266379 73.348979 BFGS: 159 11:37:01 -408.259709 73.081679 BFGS: 160 11:37:01 -410.409577 71.217343 BFGS: 161 11:37:01 -412.557620 70.050363 BFGS: 162 11:37:01 -414.754688 68.233953 BFGS: 163 11:37:01 -416.977824 66.524367 BFGS: 164 11:37:01 -419.255053 64.537580 BFGS: 165 11:37:01 -421.584063 62.448278 BFGS: 166 11:37:02 -423.971965 60.213000 BFGS: 167 11:37:02 -426.311682 57.973440 BFGS: 168 11:37:02 -428.489961 55.851663 BFGS: 169 11:37:02 -430.542274 53.837812 BFGS: 170 11:37:02 -432.496368 51.920420 BFGS: 171 11:37:02 -434.373469 50.077143 BFGS: 172 11:37:02 -436.190156 48.312013 BFGS: 173 11:37:02 -437.959073 46.564938 BFGS: 174 11:37:02 -439.685471 44.853820 BFGS: 175 11:37:02 -441.374035 43.150816 BFGS: 176 11:37:03 -443.024677 41.446177 BFGS: 177 11:37:03 -444.638986 39.722592 BFGS: 178 11:37:03 -446.219424 37.975041 BFGS: 179 11:37:03 -447.769606 36.204194 BFGS: 180 11:37:03 -449.301191 34.422045 BFGS: 181 11:37:03 -450.821474 32.651777 BFGS: 182 11:37:03 -452.337503 30.894615 BFGS: 183 11:37:03 -453.853013 29.165259 BFGS: 184 11:37:03 -455.368660 27.472246 BFGS: 185 11:37:03 -456.885169 25.809336 BFGS: 186 11:37:03 -458.403291 24.167366 BFGS: 187 11:37:04 -459.925477 22.528327 BFGS: 188 11:37:04 -461.451414 20.874165 BFGS: 189 11:37:04 -462.986541 19.240667 BFGS: 190 11:37:04 -464.534850 18.066925 BFGS: 191 11:37:04 -466.099901 16.849469 BFGS: 192 11:37:04 -467.683880 15.580611 BFGS: 193 11:37:04 -469.157480 14.362160 BFGS: 194 11:37:04 -470.487558 13.230715 BFGS: 195 11:37:04 -471.697651 12.172467 BFGS: 196 11:37:04 -472.808435 11.183705 BFGS: 197 11:37:04 -473.835976 10.233502 BFGS: 198 11:37:04 -474.794855 9.328641 BFGS: 199 11:37:04 -475.694714 8.466175 BFGS: 200 11:37:04 -476.544284 7.631843 BFGS: 201 11:37:04 -477.351252 7.347033 BFGS: 202 11:37:04 -478.121025 7.431919 BFGS: 203 11:37:04 -478.859591 7.363556 BFGS: 204 11:37:04 -479.571865 7.115357 BFGS: 205 11:37:04 -480.260707 6.666411 BFGS: 206 11:37:04 -480.928765 5.985334 BFGS: 207 11:37:04 -481.573757 5.399602 BFGS: 208 11:37:04 -482.201681 6.123436 BFGS: 209 11:37:04 -482.812252 6.866348 BFGS: 210 11:37:04 -483.409023 7.531057 BFGS: 211 11:37:05 -483.997705 8.006241 BFGS: 212 11:37:05 -484.525500 8.055450 BFGS: 213 11:37:05 -485.012393 7.684315 BFGS: 214 11:37:05 -485.514433 7.273675 BFGS: 215 11:37:05 -486.069501 7.751854 BFGS: 216 11:37:05 -486.718047 7.947006 BFGS: 217 11:37:05 -487.515195 7.742405 BFGS: 218 11:37:05 -488.221435 7.241565 BFGS: 219 11:37:05 -488.862425 6.656147 BFGS: 220 11:37:05 -489.462813 6.531162 BFGS: 221 11:37:05 -490.029656 6.235887 BFGS: 222 11:37:05 -490.564316 5.787575 BFGS: 223 11:37:05 -491.064363 5.254697 BFGS: 224 11:37:05 -491.526478 5.532454 BFGS: 225 11:37:05 -491.943134 6.672372 BFGS: 226 11:37:05 -492.311587 7.935168 BFGS: 227 11:37:05 -492.631039 10.198089 BFGS: 228 11:37:05 -492.898969 12.375787 BFGS: 229 11:37:05 -493.153933 14.041386 BFGS: 230 11:37:05 -493.448555 15.277809 BFGS: 231 11:37:05 -493.798400 15.952845 BFGS: 232 11:37:05 -494.197056 16.322347 BFGS: 233 11:37:05 -494.642564 15.885350 BFGS: 234 11:37:05 -495.050176 15.509643 BFGS: 235 11:37:06 -495.423142 14.143972 BFGS: 236 11:37:06 -495.770508 12.762214 BFGS: 237 11:37:06 -496.169553 10.550050 BFGS: 238 11:37:06 -496.609496 7.675421 BFGS: 239 11:37:06 -497.016654 5.278089 BFGS: 240 11:37:06 -497.258702 3.495399 BFGS: 241 11:37:06 -497.392379 3.699167 BFGS: 242 11:37:06 -497.514949 3.309803 BFGS: 243 11:37:06 -497.673113 3.391701 BFGS: 244 11:37:06 -497.816426 3.868072 BFGS: 245 11:37:06 -497.957576 4.293818 BFGS: 246 11:37:06 -498.090993 4.645664 BFGS: 247 11:37:06 -498.219767 4.982717 BFGS: 248 11:37:06 -498.344052 5.312107 BFGS: 249 11:37:06 -498.462311 5.634710 BFGS: 250 11:37:06 -498.581270 5.920387 BFGS: 251 11:37:06 -498.709919 6.174705 BFGS: 252 11:37:06 -499.033279 5.987613 BFGS: 253 11:37:06 -499.234081 6.199013 BFGS: 254 11:37:06 -499.439857 6.213002 BFGS: 255 11:37:06 -499.859202 7.262251 BFGS: 256 11:37:07 -500.263844 8.145547 BFGS: 257 11:37:07 -500.674413 9.144348 BFGS: 258 11:37:07 -501.062072 10.231974 BFGS: 259 11:37:07 -501.730939 10.200262 BFGS: 260 11:37:07 -502.271263 11.005581 BFGS: 261 11:37:07 -502.865075 11.729267 BFGS: 262 11:37:07 -503.488054 12.462887 BFGS: 263 11:37:07 -504.134020 13.169275 BFGS: 264 11:37:07 -504.801358 13.858277 BFGS: 265 11:37:07 -505.486829 14.536490 BFGS: 266 11:37:07 -506.187095 15.185396 BFGS: 267 11:37:07 -506.901530 15.847671 BFGS: 268 11:37:07 -507.624163 16.450544 BFGS: 269 11:37:07 -508.354440 17.055863 BFGS: 270 11:37:07 -509.086491 17.596788 BFGS: 271 11:37:07 -509.819028 18.113010 BFGS: 272 11:37:07 -510.542631 18.559684 BFGS: 273 11:37:07 -511.257766 18.963088 BFGS: 274 11:37:07 -511.955506 19.301983 BFGS: 275 11:37:07 -512.640696 19.585394 BFGS: 276 11:37:07 -513.299797 19.779761 BFGS: 277 11:37:07 -513.957245 19.908318 BFGS: 278 11:37:08 -514.575876 19.942819 BFGS: 279 11:37:08 -515.215378 19.914053 BFGS: 280 11:37:08 -515.835587 19.784147 BFGS: 281 11:37:08 -516.480420 19.564804 BFGS: 282 11:37:08 -517.160109 19.254410 BFGS: 283 11:37:08 -517.853968 19.336426 BFGS: 284 11:37:08 -518.615690 19.787772 BFGS: 285 11:37:08 -519.378814 19.664313 BFGS: 286 11:37:08 -520.225932 20.035096 BFGS: 287 11:37:08 -521.055007 19.320767 BFGS: 288 11:37:08 -521.955517 19.373936 BFGS: 289 11:37:08 -522.843986 18.226541 BFGS: 290 11:37:08 -523.759893 17.954656 BFGS: 291 11:37:08 -524.645240 16.686526 BFGS: 292 11:37:08 -525.529752 15.764196 BFGS: 293 11:37:08 -526.364706 14.747428 BFGS: 294 11:37:08 -527.193272 13.514945 BFGS: 295 11:37:08 -527.960081 12.618520 BFGS: 296 11:37:08 -528.712835 11.576377 BFGS: 297 11:37:08 -529.422735 10.769324 BFGS: 298 11:37:08 -530.115004 10.028762 BFGS: 299 11:37:08 -530.778772 9.409504 BFGS: 300 11:37:09 -531.428060 9.658695 BFGS: 301 11:37:09 -532.054617 9.995765 BFGS: 302 11:37:09 -532.667154 10.280230 BFGS: 303 11:37:09 -533.259386 10.560665 BFGS: 304 11:37:09 -533.840281 10.731940 BFGS: 305 11:37:09 -534.402085 10.994962 BFGS: 306 11:37:09 -534.955961 11.052698 BFGS: 307 11:37:09 -535.493537 11.312757 BFGS: 308 11:37:09 -536.025315 11.308618 BFGS: 309 11:37:09 -536.547375 11.522579 BFGS: 310 11:37:09 -537.063078 11.501709 BFGS: 311 11:37:09 -537.572779 11.671792 BFGS: 312 11:37:09 -538.078605 11.617639 BFGS: 313 11:37:09 -538.580735 11.761554 BFGS: 314 11:37:09 -539.078504 11.652327 BFGS: 315 11:37:09 -539.573032 11.749033 BFGS: 316 11:37:09 -540.065365 11.603989 BFGS: 317 11:37:09 -540.556336 11.661310 BFGS: 318 11:37:09 -541.046125 11.521652 BFGS: 319 11:37:09 -541.535493 11.529136 BFGS: 320 11:37:09 -542.024245 11.676853 BFGS: 321 11:37:10 -542.515726 11.878195 BFGS: 322 11:37:10 -543.007572 12.069089 BFGS: 323 11:37:10 -543.502815 12.238498 BFGS: 324 11:37:10 -544.000562 12.405415 BFGS: 325 11:37:10 -544.506197 12.564609 BFGS: 326 11:37:10 -545.013342 12.705802 BFGS: 327 11:37:10 -545.532342 12.850394 BFGS: 328 11:37:10 -546.051028 12.969393 BFGS: 329 11:37:10 -546.585213 13.095040 BFGS: 330 11:37:10 -547.118858 13.209229 BFGS: 331 11:37:10 -547.674044 13.319132 BFGS: 332 11:37:10 -548.223832 13.413572 BFGS: 333 11:37:10 -548.800007 13.503089 BFGS: 334 11:37:10 -549.369682 13.572509 BFGS: 335 11:37:10 -549.962627 13.572383 BFGS: 336 11:37:10 -550.560069 13.552111 BFGS: 337 11:37:10 -551.166056 13.446799 BFGS: 338 11:37:10 -551.791498 13.197692 BFGS: 339 11:37:10 -552.388178 12.919699 BFGS: 340 11:37:10 -553.010270 12.207752 BFGS: 341 11:37:11 -553.574035 11.504857 BFGS: 342 11:37:11 -554.122914 10.140014 BFGS: 343 11:37:11 -554.586081 8.889191 BFGS: 344 11:37:11 -554.979364 7.060252 BFGS: 345 11:37:11 -555.280216 5.785435 BFGS: 346 11:37:11 -555.505477 4.941354 BFGS: 347 11:37:11 -555.675264 5.197728 BFGS: 348 11:37:11 -555.805819 5.486587 BFGS: 349 11:37:11 -555.920711 5.629723 BFGS: 350 11:37:11 -556.026831 5.582014 BFGS: 351 11:37:11 -556.130563 5.572879 BFGS: 352 11:37:11 -556.237065 5.336198 BFGS: 353 11:37:11 -556.339685 5.249086 BFGS: 354 11:37:11 -556.441134 4.983504 BFGS: 355 11:37:11 -556.536514 5.571426 BFGS: 356 11:37:11 -556.625719 5.897187 BFGS: 357 11:37:11 -556.711345 6.300062 BFGS: 358 11:37:11 -556.792144 6.612318 BFGS: 359 11:37:11 -556.872439 6.885313 BFGS: 360 11:37:11 -556.962966 7.232531 BFGS: 361 11:37:11 -557.078513 7.522609 BFGS: 362 11:37:12 -557.220356 7.951335 BFGS: 363 11:37:12 -557.400067 7.934668 BFGS: 364 11:37:12 -557.572361 8.026693 BFGS: 365 11:37:12 -557.833675 8.069550 BFGS: 366 11:37:12 -558.131928 8.484520 BFGS: 367 11:37:12 -558.471985 8.584181 BFGS: 368 11:37:12 -558.851649 9.154706 BFGS: 369 11:37:12 -559.231282 11.623436 BFGS: 370 11:37:12 -559.609819 14.769590 BFGS: 371 11:37:12 -559.985863 17.961259 BFGS: 372 11:37:12 -560.358035 21.156411 BFGS: 373 11:37:12 -560.723503 24.327648 BFGS: 374 11:37:12 -561.082201 27.449720 BFGS: 375 11:37:12 -561.431987 30.479292 BFGS: 376 11:37:12 -561.772877 33.404784 BFGS: 377 11:37:12 -562.106135 36.213497 BFGS: 378 11:37:12 -562.428917 38.865500 BFGS: 379 11:37:12 -562.739242 41.276850 BFGS: 380 11:37:12 -563.040333 43.454911 BFGS: 381 11:37:12 -563.330132 45.748691 BFGS: 382 11:37:13 -563.609023 48.064142 BFGS: 383 11:37:13 -563.878677 50.033665 BFGS: 384 11:37:13 -564.141947 51.535817 BFGS: 385 11:37:13 -564.400881 52.780138 BFGS: 386 11:37:13 -564.664640 53.101518 BFGS: 387 11:37:13 -564.942557 53.445613 BFGS: 388 11:37:13 -565.254496 52.154343 BFGS: 389 11:37:13 -565.601165 51.447144 BFGS: 390 11:37:13 -566.023624 47.932718 BFGS: 391 11:37:13 -566.523715 44.915974 BFGS: 392 11:37:13 -567.168557 38.581222 BFGS: 393 11:37:13 -568.007901 29.591439 BFGS: 394 11:37:13 -569.034609 12.158718 BFGS: 395 11:37:13 -569.364000 6.206752 BFGS: 396 11:37:13 -569.489031 7.323355 BFGS: 397 11:37:13 -569.570705 5.914531 BFGS: 398 11:37:13 -569.601293 5.709548 BFGS: 399 11:37:14 -569.623216 5.775032 BFGS: 400 11:37:14 -569.644678 6.020400 BFGS: 401 11:37:14 -569.670049 5.652562 BFGS: 402 11:37:14 -569.682777 5.298038 BFGS: 403 11:37:14 -569.688940 5.265693 BFGS: 404 11:37:14 -569.692116 4.934772 BFGS: 405 11:37:14 -569.694133 4.867404 BFGS: 406 11:37:14 -569.695479 4.830272 BFGS: 407 11:37:14 -569.696269 4.837322 BFGS: 408 11:37:14 -569.696708 4.865334 BFGS: 409 11:37:14 -569.697073 4.929253 BFGS: 410 11:37:14 -569.697251 4.949147 BFGS: 411 11:37:14 -569.697389 4.981664 BFGS: 412 11:37:14 -569.697437 5.000716 BFGS: 413 11:37:14 -569.697461 5.019315 BFGS: 414 11:37:14 -569.697463 5.021978 BFGS: 415 11:37:14 -569.697466 5.025456 BFGS: 416 11:37:15 -569.697467 5.026992 BFGS: 417 11:37:15 -569.697475 5.031681 BFGS: 418 11:37:15 -569.697490 5.037683 BFGS: 419 11:37:15 -569.697535 5.046801 BFGS: 420 11:37:15 -569.697645 5.060345 BFGS: 421 11:37:15 -569.697938 5.080231 BFGS: 422 11:37:15 -569.698698 5.110025 BFGS: 423 11:37:15 -569.700688 5.153392 BFGS: 424 11:37:15 -569.705896 5.401179 BFGS: 425 11:37:15 -569.712595 5.650908 BFGS: 426 11:37:15 -569.720248 5.816077 BFGS: 427 11:37:15 -569.728657 5.931901 BFGS: 428 11:37:15 -569.737620 6.019065 BFGS: 429 11:37:15 -569.746997 6.086083 BFGS: 430 11:37:15 -569.756693 6.138649 BFGS: 431 11:37:15 -569.766643 6.180201 BFGS: 432 11:37:15 -569.776797 6.213088 BFGS: 433 11:37:16 -569.787119 6.238946 BFGS: 434 11:37:16 -569.797582 6.258972 BFGS: 435 11:37:16 -569.808159 6.274065 BFGS: 436 11:37:16 -569.818815 6.282479 BFGS: 437 11:37:16 -569.829553 6.289908 BFGS: 438 11:37:16 -569.840358 6.294340 BFGS: 439 11:37:16 -569.851221 6.295757 BFGS: 440 11:37:16 -569.862132 6.294644 BFGS: 441 11:37:16 -569.873082 6.291233 BFGS: 442 11:37:16 -569.884063 6.285774 BFGS: 443 11:37:16 -569.895069 6.278469 BFGS: 444 11:37:16 -569.906093 6.269498 BFGS: 445 11:37:16 -569.917131 6.259022 BFGS: 446 11:37:16 -569.928176 6.247181 BFGS: 447 11:37:16 -569.939225 6.234102 BFGS: 448 11:37:17 -569.950272 6.219897 BFGS: 449 11:37:17 -569.961314 6.204670 BFGS: 450 11:37:17 -569.972348 6.188512 BFGS: 451 11:37:17 -569.983370 6.171506 BFGS: 452 11:37:17 -569.994376 6.153728 BFGS: 453 11:37:17 -570.005365 6.135246 BFGS: 454 11:37:17 -570.016334 6.116122 BFGS: 455 11:37:17 -570.027279 6.096412 BFGS: 456 11:37:17 -570.038200 6.076167 BFGS: 457 11:37:17 -570.049094 6.055434 BFGS: 458 11:37:17 -570.059960 6.034255 BFGS: 459 11:37:17 -570.070795 6.012668 BFGS: 460 11:37:17 -570.081599 5.990709 BFGS: 461 11:37:17 -570.092369 5.968409 BFGS: 462 11:37:17 -570.103105 5.945798 BFGS: 463 11:37:17 -570.113805 5.922901 BFGS: 464 11:37:17 -570.124469 5.899742 BFGS: 465 11:37:17 -570.135095 5.876343 BFGS: 466 11:37:17 -570.145683 5.852725 BFGS: 467 11:37:18 -570.156232 5.828904 BFGS: 468 11:37:18 -570.166740 5.804898 BFGS: 469 11:37:18 -570.177208 5.780720 BFGS: 470 11:37:18 -570.187635 5.756386 BFGS: 471 11:37:18 -570.198020 5.731906 BFGS: 472 11:37:18 -570.208362 5.707293 BFGS: 473 11:37:18 -570.218662 5.682555 BFGS: 474 11:37:18 -570.228919 5.657704 BFGS: 475 11:37:18 -570.239132 5.632746 BFGS: 476 11:37:18 -570.249301 5.607690 BFGS: 477 11:37:18 -570.259426 5.582542 BFGS: 478 11:37:18 -570.269506 5.557309 BFGS: 479 11:37:18 -570.279541 5.531997 BFGS: 480 11:37:18 -570.289531 5.506610 BFGS: 481 11:37:18 -570.299476 5.481154 BFGS: 482 11:37:18 -570.309376 5.455633 BFGS: 483 11:37:18 -570.319229 5.430051 BFGS: 484 11:37:19 -570.329037 5.404411 BFGS: 485 11:37:19 -570.338799 5.378717 BFGS: 486 11:37:19 -570.348514 5.352971 BFGS: 487 11:37:19 -570.358183 5.327176 BFGS: 488 11:37:19 -570.367805 5.301335 BFGS: 489 11:37:19 -570.377381 5.275450 BFGS: 490 11:37:19 -570.386910 5.249523 BFGS: 491 11:37:19 -570.396392 5.223556 BFGS: 492 11:37:19 -570.405827 5.197551 BFGS: 493 11:37:19 -570.415215 5.171508 BFGS: 494 11:37:19 -570.424556 5.145430 BFGS: 495 11:37:19 -570.433850 5.119318 BFGS: 496 11:37:19 -570.443096 5.093172 BFGS: 497 11:37:19 -570.452295 5.066995 BFGS: 498 11:37:19 -570.461446 5.040787 BFGS: 499 11:37:19 -570.470550 5.014548 BFGS: 500 11:37:20 -570.479606 4.988280 BFGS: 501 11:37:20 -570.488618 4.961984 BFGS: 502 11:37:20 -570.497595 4.940703 BFGS: 503 11:37:20 -570.506519 4.914722 BFGS: 504 11:37:20 -570.515395 4.887984 BFGS: 505 11:37:20 -570.524222 4.861469 BFGS: 506 11:37:20 -570.533001 4.834915 BFGS: 507 11:37:20 -570.541731 4.808374 BFGS: 508 11:37:20 -570.550414 4.781813 BFGS: 509 11:37:20 -570.559047 4.755238 BFGS: 510 11:37:20 -570.567633 4.728645 BFGS: 511 11:37:20 -570.576170 4.702033 BFGS: 512 11:37:20 -570.584658 4.675403 BFGS: 513 11:37:20 -570.593106 4.648755 BFGS: 514 11:37:20 -570.601519 4.626570 BFGS: 515 11:37:20 -570.609878 4.601446 BFGS: 516 11:37:20 -570.618188 4.574731 BFGS: 517 11:37:21 -570.626448 4.548047 BFGS: 518 11:37:21 -570.634659 4.521173 BFGS: 519 11:37:21 -570.642820 4.494276 BFGS: 520 11:37:21 -570.650933 4.467347 BFGS: 521 11:37:21 -570.658996 4.440406 BFGS: 522 11:37:21 -570.667009 4.413452 BFGS: 523 11:37:21 -570.674974 4.386490 BFGS: 524 11:37:21 -570.682890 4.359518 BFGS: 525 11:37:21 -570.690756 4.332536 BFGS: 526 11:37:21 -570.698573 4.305544 BFGS: 527 11:37:21 -570.706341 4.278540 BFGS: 528 11:37:21 -570.714060 4.251525 BFGS: 529 11:37:21 -570.721730 4.224497 BFGS: 530 11:37:21 -570.729350 4.197457 BFGS: 531 11:37:21 -570.736921 4.170402 BFGS: 532 11:37:21 -570.744443 4.143334 BFGS: 533 11:37:21 -570.751916 4.116251 BFGS: 534 11:37:21 -570.759340 4.089154 BFGS: 535 11:37:21 -570.766714 4.062041 BFGS: 536 11:37:22 -570.774039 4.034913 BFGS: 537 11:37:22 -570.781315 4.007769 BFGS: 538 11:37:22 -570.788541 3.980609 BFGS: 539 11:37:22 -570.795718 3.953433 BFGS: 540 11:37:22 -570.802845 3.926241 BFGS: 541 11:37:22 -570.809924 3.899033 BFGS: 542 11:37:22 -570.816952 3.871807 BFGS: 543 11:37:22 -570.823932 3.844565 BFGS: 544 11:37:22 -570.830861 3.817307 BFGS: 545 11:37:22 -570.837742 3.790031 BFGS: 546 11:37:22 -570.844572 3.762738 BFGS: 547 11:37:22 -570.851353 3.735429 BFGS: 548 11:37:22 -570.858085 3.708102 BFGS: 549 11:37:22 -570.864767 3.680758 BFGS: 550 11:37:22 -570.871399 3.653397 BFGS: 551 11:37:22 -570.877982 3.626019 BFGS: 552 11:37:23 -570.884515 3.598624 BFGS: 553 11:37:23 -570.890998 3.571212 BFGS: 554 11:37:23 -570.897431 3.543782 BFGS: 555 11:37:23 -570.903815 3.516336 BFGS: 556 11:37:23 -570.910149 3.488872 BFGS: 557 11:37:23 -570.916433 3.461391 BFGS: 558 11:37:23 -570.922667 3.433893 BFGS: 559 11:37:23 -570.928851 3.406379 BFGS: 560 11:37:23 -570.934986 3.378847 BFGS: 561 11:37:23 -570.941070 3.351298 BFGS: 562 11:37:23 -570.947105 3.323733 BFGS: 563 11:37:23 -570.953089 3.296151 BFGS: 564 11:37:23 -570.959023 3.268552 BFGS: 565 11:37:23 -570.964908 3.240936 BFGS: 566 11:37:23 -570.970742 3.213304 BFGS: 567 11:37:23 -570.976526 3.185655 BFGS: 568 11:37:23 -570.982260 3.157990 BFGS: 569 11:37:23 -570.987944 3.130308 BFGS: 570 11:37:23 -570.993578 3.102610 BFGS: 571 11:37:23 -570.999163 3.074895 BFGS: 572 11:37:24 -571.004715 3.052826 BFGS: 573 11:37:24 -571.010212 3.027004 BFGS: 574 11:37:24 -571.015657 2.999483 BFGS: 575 11:37:24 -571.021053 2.971933 BFGS: 576 11:37:24 -571.026398 2.944266 BFGS: 577 11:37:24 -571.031694 2.916593 BFGS: 578 11:37:24 -571.036939 2.888889 BFGS: 579 11:37:24 -571.042134 2.861162 BFGS: 580 11:37:24 -571.047279 2.833411 BFGS: 581 11:37:24 -571.052373 2.805635 BFGS: 582 11:37:24 -571.057418 2.777837 BFGS: 583 11:37:24 -571.062412 2.750016 BFGS: 584 11:37:24 -571.067355 2.722173 BFGS: 585 11:37:24 -571.072248 2.694309 BFGS: 586 11:37:24 -571.077091 2.666424 BFGS: 587 11:37:24 -571.081883 2.638519 BFGS: 588 11:37:24 -571.086625 2.610594 BFGS: 589 11:37:24 -571.091316 2.582650 BFGS: 590 11:37:24 -571.095957 2.554687 BFGS: 591 11:37:25 -571.100547 2.526706 BFGS: 592 11:37:25 -571.105086 2.498707 BFGS: 593 11:37:25 -571.109575 2.470691 BFGS: 594 11:37:25 -571.114013 2.442658 BFGS: 595 11:37:25 -571.118400 2.414607 BFGS: 596 11:37:25 -571.122736 2.386540 BFGS: 597 11:37:25 -571.127022 2.358457 BFGS: 598 11:37:25 -571.131257 2.330358 BFGS: 599 11:37:25 -571.135441 2.302244 BFGS: 600 11:37:25 -571.139574 2.274113 BFGS: 601 11:37:25 -571.143656 2.245968 BFGS: 602 11:37:25 -571.147688 2.217808 BFGS: 603 11:37:25 -571.151668 2.189632 BFGS: 604 11:37:25 -571.155597 2.161443 BFGS: 605 11:37:25 -571.159476 2.133238 BFGS: 606 11:37:25 -571.163303 2.105020 BFGS: 607 11:37:25 -571.167080 2.076788 BFGS: 608 11:37:25 -571.170805 2.048542 BFGS: 609 11:37:25 -571.174480 2.020282 BFGS: 610 11:37:25 -571.178103 1.992009 BFGS: 611 11:37:26 -571.181675 1.963722 BFGS: 612 11:37:26 -571.185197 1.935423 BFGS: 613 11:37:26 -571.188666 1.907110 BFGS: 614 11:37:26 -571.192085 1.878784 BFGS: 615 11:37:26 -571.195453 1.850446 BFGS: 616 11:37:26 -571.198769 1.822095 BFGS: 617 11:37:26 -571.202035 1.793732 BFGS: 618 11:37:26 -571.205248 1.765357 BFGS: 619 11:37:26 -571.208411 1.736970 BFGS: 620 11:37:26 -571.211523 1.708570 BFGS: 621 11:37:26 -571.214583 1.680159 BFGS: 622 11:37:26 -571.217592 1.651736 BFGS: 623 11:37:26 -571.220549 1.623302 BFGS: 624 11:37:26 -571.223455 1.594856 BFGS: 625 11:37:26 -571.226310 1.566399 BFGS: 626 11:37:26 -571.229114 1.537932 BFGS: 627 11:37:26 -571.231866 1.509453 BFGS: 628 11:37:26 -571.234567 1.480963 BFGS: 629 11:37:26 -571.237221 1.449928 BFGS: 630 11:37:27 -571.239821 1.418873 BFGS: 631 11:37:27 -571.242378 1.390668 BFGS: 632 11:37:27 -571.244886 1.365988 BFGS: 633 11:37:27 -571.247342 1.340962 BFGS: 634 11:37:27 -571.249747 1.313270 BFGS: 635 11:37:27 -571.252101 1.285908 BFGS: 636 11:37:27 -571.254405 1.258265 BFGS: 637 11:37:27 -571.256658 1.230597 BFGS: 638 11:37:27 -571.258869 1.202841 BFGS: 639 11:37:27 -571.261031 1.178242 BFGS: 640 11:37:27 -571.263142 1.151398 BFGS: 641 11:37:27 -571.265201 1.123575 BFGS: 642 11:37:27 -571.267209 1.095769 BFGS: 643 11:37:27 -571.269167 1.067845 BFGS: 644 11:37:27 -571.271073 1.039891 BFGS: 645 11:37:27 -571.272929 1.011878 BFGS: 646 11:37:27 -571.274733 0.983816 BFGS: 647 11:37:27 -571.276487 0.955702 BFGS: 648 11:37:27 -571.278189 0.927540 BFGS: 649 11:37:28 -571.279840 0.899331 BFGS: 650 11:37:28 -571.281440 0.871079 BFGS: 651 11:37:28 -571.282988 0.842785 BFGS: 652 11:37:28 -571.284485 0.814452 BFGS: 653 11:37:28 -571.285930 0.786082 BFGS: 654 11:37:28 -571.287325 0.757677 BFGS: 655 11:37:28 -571.288667 0.729240 BFGS: 656 11:37:28 -571.289958 0.700771 BFGS: 657 11:37:28 -571.291198 0.672272 BFGS: 658 11:37:28 -571.292386 0.643746 BFGS: 659 11:37:28 -571.293523 0.615193 BFGS: 660 11:37:28 -571.294608 0.586616 BFGS: 661 11:37:28 -571.295641 0.558015 BFGS: 662 11:37:28 -571.296622 0.529393 BFGS: 663 11:37:28 -571.297555 0.500749 BFGS: 664 11:37:28 -571.298446 0.470391 BFGS: 665 11:37:28 -571.299285 0.439870 BFGS: 666 11:37:28 -571.300069 0.411266 BFGS: 667 11:37:28 -571.300802 0.383567 BFGS: 668 11:37:28 -571.301483 0.355689 BFGS: 669 11:37:29 -571.302113 0.328030 BFGS: 670 11:37:29 -571.302692 0.300354 BFGS: 671 11:37:29 -571.303219 0.272701 BFGS: 672 11:37:29 -571.303695 0.245018 BFGS: 673 11:37:29 -571.304120 0.217305 BFGS: 674 11:37:29 -571.304493 0.189549 BFGS: 675 11:37:29 -571.304815 0.161746 BFGS: 676 11:37:29 -571.305086 0.133892 BFGS: 677 11:37:29 -571.305305 0.105983 BFGS: 678 11:37:29 -571.305473 0.078014 BFGS: 679 11:37:29 -571.305589 0.049976 BFGS: 680 11:37:29 -571.305653 0.021851 BFGS: 681 11:37:29 -571.305668 0.000490 BFGS: 682 11:37:29 -571.305668 0.000414 BFGS: 683 11:37:29 -571.305668 0.000280 BFGS: 684 11:37:29 -571.305668 0.000215 BFGS: 685 11:37:29 -571.305668 0.000051 BFGS: 686 11:37:29 -571.305668 0.000020 BFGS: 687 11:37:29 -571.305668 0.000009 BFGS: 688 11:37:30 -571.305668 0.000002 BFGS: 689 11:37:30 -571.305668 0.000000 BFGS: 690 11:37:30 -571.305668 0.000000 BFGS: 691 11:37:30 -571.305668 0.000000 BFGS: 692 11:37:30 -571.305668 0.000000 BFGS: 693 11:37:30 -571.305668 0.000000 Minimization converged after 693 steps. Maximum force component: 3.9653288874024264e-09 eV/Angstrom Maximum stress component: 8.600800455234796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 8.03667082e-01] [0.00000000e+00 0.00000000e+00 9.50611302e-01] [0.00000000e+00 0.00000000e+00 1.46006551e-01] [0.00000000e+00 0.00000000e+00 4.06595608e-01] [3.33333333e-01 6.66666667e-01 7.02123428e-01] [3.33333333e-01 6.66666667e-01 1.16300119e-01] [3.33333333e-01 6.66666667e-01 4.35154516e-01] [6.66666667e-01 3.33333333e-01 3.78040133e-01] [6.66666667e-01 3.33333333e-01 9.20822300e-01] [6.66666667e-01 3.33333333e-01 6.01328615e-01] [0.00000000e+00 0.00000000e+00 2.62182891e-01] [0.00000000e+00 0.00000000e+00 6.67061242e-02] [0.00000000e+00 0.00000000e+00 8.70991686e-01] [0.00000000e+00 6.83501469e-30 6.51719873e-01] [3.33333333e-01 6.66666667e-01 3.28775367e-01] [3.33333333e-01 6.66666667e-01 2.29987445e-04] [3.33333333e-01 6.66666667e-01 5.50925083e-01] [6.66666667e-01 3.33333333e-01 7.52580854e-01] [6.66666667e-01 3.33333333e-01 4.84424230e-01] [6.66666667e-01 3.33333333e-01 1.95573092e-01]] cellpar = Cell([[2.132309944688929, 1.862468504798375e-16, 6.805021196691557e-15], [-1.0661549723444645, 1.8466345808428035, -1.1866777329587743e-15], [3.011779709866766e-14, -5.024419158818306e-15, 26.536111154363244]]) forces = [[ 7.11241990e-25 -1.18653362e-25 6.26659262e-10] [ 2.14262830e-24 -3.57445222e-25 1.88782143e-09] [-4.50054532e-24 7.50806112e-25 -3.96532889e-09] [ 1.81802666e-24 -3.03092639e-25 1.60207519e-09] [-1.23547273e-24 2.06108462e-25 -1.08854713e-09] [ 1.39285920e-24 -2.32163829e-25 1.22746974e-09] [ 2.15389064e-24 -3.59324069e-25 1.89774442e-09] [-1.22472016e-24 2.04314659e-25 -1.07907329e-09] [-2.86250575e-25 4.77539200e-26 -2.52208920e-10] [ 1.39789320e-24 -2.33204353e-25 1.23165214e-09] [ 1.92131790e-24 -3.20524985e-25 1.69282983e-09] [ 2.81175016e-24 -4.69071869e-25 2.47736959e-09] [-1.57742249e-24 2.63154432e-25 -1.38983135e-09] [ 4.59366709e-25 -7.66341206e-26 4.04737638e-10] [-1.08114786e-24 1.80363125e-25 -9.52574972e-10] [ 2.64954891e-25 -4.42012551e-26 2.33445774e-10] [-4.80522562e-25 8.01634581e-26 -4.23377582e-10] [-1.00303208e-24 1.67331415e-25 -8.83748926e-10] [-1.95168372e-24 3.25590781e-25 -1.71958447e-09] [-1.73382105e-24 2.89346076e-25 -1.52750412e-09]] stress = [-7.77068746e-11 -7.77068746e-11 -8.60080046e-11 8.84895257e-26 3.62679909e-25 -5.23315171e-25] energy per atom = -28.56528340834103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0