element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 13:12:24 -404.069597 12.209009 BFGS: 1 13:12:24 -405.804103 11.870485 BFGS: 2 13:12:24 -407.538587 11.753187 BFGS: 3 13:12:24 -409.227195 11.522094 BFGS: 4 13:12:24 -410.894564 11.341459 BFGS: 5 13:12:24 -412.521650 11.105040 BFGS: 6 13:12:25 -414.122447 10.921093 BFGS: 7 13:12:25 -415.676710 10.685927 BFGS: 8 13:12:25 -417.197240 10.452478 BFGS: 9 13:12:25 -418.675544 10.184558 BFGS: 10 13:12:25 -420.116339 9.927230 BFGS: 11 13:12:26 -421.513847 9.646445 BFGS: 12 13:12:26 -422.867750 9.347330 BFGS: 13 13:12:26 -424.179108 9.062284 BFGS: 14 13:12:26 -425.438573 8.724477 BFGS: 15 13:12:26 -426.654238 8.426880 BFGS: 16 13:12:27 -427.812553 8.052220 BFGS: 17 13:12:27 -428.924705 7.738759 BFGS: 18 13:12:27 -429.975334 7.337187 BFGS: 19 13:12:28 -430.972678 6.976056 BFGS: 20 13:12:28 -431.913814 6.601922 BFGS: 21 13:12:28 -432.792302 6.171001 BFGS: 22 13:12:28 -433.616710 5.790262 BFGS: 23 13:12:28 -434.380885 5.373168 BFGS: 24 13:12:28 -435.078753 4.875631 BFGS: 25 13:12:28 -435.712055 4.452341 BFGS: 26 13:12:28 -436.271930 3.967358 BFGS: 27 13:12:28 -436.761791 3.480881 BFGS: 28 13:12:28 -437.177557 3.009801 BFGS: 29 13:12:28 -437.517519 2.423208 BFGS: 30 13:12:28 -437.784842 2.073548 BFGS: 31 13:12:29 -437.974176 1.290141 BFGS: 32 13:12:29 -438.095774 1.091406 BFGS: 33 13:12:29 -438.147108 0.315956 BFGS: 34 13:12:29 -438.152855 0.315133 BFGS: 35 13:12:29 -438.156717 0.302252 BFGS: 36 13:12:29 -438.164048 0.272050 BFGS: 37 13:12:29 -438.190833 0.853908 BFGS: 38 13:12:29 -438.217046 1.476385 BFGS: 39 13:12:29 -438.297409 1.133911 BFGS: 40 13:12:29 -438.368173 1.602709 BFGS: 41 13:12:29 -438.439153 2.040171 BFGS: 42 13:12:29 -438.519150 2.292742 BFGS: 43 13:12:29 -438.611087 2.418511 BFGS: 44 13:12:29 -438.717087 2.459389 BFGS: 45 13:12:29 -438.837411 2.450065 BFGS: 46 13:12:29 -438.971619 2.408780 BFGS: 47 13:12:29 -439.118973 2.347567 BFGS: 48 13:12:29 -439.278755 2.498647 BFGS: 49 13:12:29 -439.450374 2.656050 BFGS: 50 13:12:29 -439.633389 2.810749 BFGS: 51 13:12:29 -439.827491 2.964181 BFGS: 52 13:12:29 -440.032600 3.125465 BFGS: 53 13:12:30 -440.248115 3.275084 BFGS: 54 13:12:30 -440.475083 3.438330 BFGS: 55 13:12:30 -440.712233 3.591635 BFGS: 56 13:12:30 -440.960927 3.758130 BFGS: 57 13:12:30 -441.219809 3.914692 BFGS: 58 13:12:30 -441.490253 4.077316 BFGS: 59 13:12:30 -441.771653 4.242302 BFGS: 60 13:12:30 -442.070303 4.425759 BFGS: 61 13:12:30 -442.375110 4.593651 BFGS: 62 13:12:30 -442.691529 4.766446 BFGS: 63 13:12:30 -443.019366 4.942276 BFGS: 64 13:12:30 -443.358808 5.121146 BFGS: 65 13:12:30 -443.710065 5.320402 BFGS: 66 13:12:30 -444.072790 5.500766 BFGS: 67 13:12:30 -444.449222 5.690145 BFGS: 68 13:12:30 -444.838177 5.899941 BFGS: 69 13:12:30 -445.238703 6.092204 BFGS: 70 13:12:30 -445.654035 6.291338 BFGS: 71 13:12:30 -446.083764 6.497652 BFGS: 72 13:12:30 -446.525785 6.704674 BFGS: 73 13:12:30 -446.981813 6.915260 BFGS: 74 13:12:31 -447.453675 7.132937 BFGS: 75 13:12:31 -447.940887 7.364766 BFGS: 76 13:12:31 -448.443392 7.593379 BFGS: 77 13:12:31 -448.962002 7.825266 BFGS: 78 13:12:31 -449.499669 8.075712 BFGS: 79 13:12:31 -450.053618 8.320445 BFGS: 80 13:12:31 -450.628149 8.574510 BFGS: 81 13:12:31 -451.224361 8.846357 BFGS: 82 13:12:31 -451.843034 9.117964 BFGS: 83 13:12:31 -452.488764 9.401718 BFGS: 84 13:12:31 -453.164540 9.698016 BFGS: 85 13:12:31 -453.875655 10.009691 BFGS: 86 13:12:31 -454.629439 10.340076 BFGS: 87 13:12:31 -455.436669 10.701993 BFGS: 88 13:12:31 -456.312066 11.084822 BFGS: 89 13:12:31 -457.272480 11.499950 BFGS: 90 13:12:31 -458.340304 11.956002 BFGS: 91 13:12:31 -459.535486 12.447075 BFGS: 92 13:12:31 -460.874729 12.969784 BFGS: 93 13:12:31 -462.375607 13.532042 BFGS: 94 13:12:31 -464.056277 14.097996 BFGS: 95 13:12:31 -465.928492 14.661189 BFGS: 96 13:12:31 -468.009876 15.220706 BFGS: 97 13:12:31 -470.303342 15.773294 BFGS: 98 13:12:31 -472.781720 16.299489 BFGS: 99 13:12:31 -475.147116 16.852268 BFGS: 100 13:12:31 -477.467691 17.236643 BFGS: 101 13:12:32 -479.564768 17.462437 BFGS: 102 13:12:32 -481.432433 17.601953 BFGS: 103 13:12:32 -483.093176 17.691587 BFGS: 104 13:12:32 -484.596321 17.763236 BFGS: 105 13:12:32 -485.987441 17.832960 BFGS: 106 13:12:32 -487.303112 17.923062 BFGS: 107 13:12:32 -488.573423 18.000139 BFGS: 108 13:12:32 -489.813629 18.085322 BFGS: 109 13:12:32 -491.036063 18.157358 BFGS: 110 13:12:32 -492.248713 18.226223 BFGS: 111 13:12:32 -493.453882 18.294576 BFGS: 112 13:12:32 -494.650662 18.345058 BFGS: 113 13:12:32 -495.840878 18.406826 BFGS: 114 13:12:32 -497.020181 18.441249 BFGS: 115 13:12:32 -498.193306 18.482649 BFGS: 116 13:12:32 -499.357639 18.498163 BFGS: 117 13:12:33 -500.512302 18.519850 BFGS: 118 13:12:33 -501.656312 18.515314 BFGS: 119 13:12:33 -502.788511 18.501370 BFGS: 120 13:12:33 -503.909084 18.477839 BFGS: 121 13:12:33 -505.019246 18.444627 BFGS: 122 13:12:33 -506.121126 18.401525 BFGS: 123 13:12:33 -507.217288 18.348050 BFGS: 124 13:12:33 -508.310013 18.283411 BFGS: 125 13:12:33 -509.400720 18.206654 BFGS: 126 13:12:34 -510.489830 18.116888 BFGS: 127 13:12:34 -511.577473 18.029195 BFGS: 128 13:12:34 -512.662073 17.912265 BFGS: 129 13:12:34 -513.742085 17.780621 BFGS: 130 13:12:34 -514.816191 17.635105 BFGS: 131 13:12:34 -515.882996 17.487641 BFGS: 132 13:12:34 -516.939488 17.318158 BFGS: 133 13:12:34 -517.986467 17.141595 BFGS: 134 13:12:34 -519.023039 16.962048 BFGS: 135 13:12:34 -520.049295 16.772180 BFGS: 136 13:12:35 -521.064757 16.586652 BFGS: 137 13:12:35 -522.067967 16.389260 BFGS: 138 13:12:35 -523.064468 16.224938 BFGS: 139 13:12:35 -524.053643 16.032838 BFGS: 140 13:12:35 -525.035429 15.842615 BFGS: 141 13:12:35 -526.010394 15.654976 BFGS: 142 13:12:35 -526.979771 15.470395 BFGS: 143 13:12:35 -527.945133 15.290990 BFGS: 144 13:12:35 -528.905245 15.478580 BFGS: 145 13:12:35 -529.863258 15.906746 BFGS: 146 13:12:35 -530.820128 16.334214 BFGS: 147 13:12:35 -531.777003 16.767341 BFGS: 148 13:12:35 -532.733886 17.204609 BFGS: 149 13:12:35 -533.690468 17.647461 BFGS: 150 13:12:35 -534.646650 18.095991 BFGS: 151 13:12:36 -535.602290 18.550507 BFGS: 152 13:12:36 -536.557257 19.011202 BFGS: 153 13:12:36 -537.511411 19.478260 BFGS: 154 13:12:36 -538.464609 19.951838 BFGS: 155 13:12:36 -539.416854 20.432077 BFGS: 156 13:12:36 -540.368431 20.915342 BFGS: 157 13:12:36 -541.317925 21.410904 BFGS: 158 13:12:36 -542.266118 21.911333 BFGS: 159 13:12:36 -543.213159 22.419605 BFGS: 160 13:12:36 -544.157174 22.942156 BFGS: 161 13:12:36 -545.099645 23.462697 BFGS: 162 13:12:36 -546.040135 23.977666 BFGS: 163 13:12:36 -546.977107 24.521503 BFGS: 164 13:12:36 -547.913133 25.062253 BFGS: 165 13:12:36 -548.846163 25.615657 BFGS: 166 13:12:36 -549.776355 26.173191 BFGS: 167 13:12:37 -550.702927 26.739970 BFGS: 168 13:12:37 -551.626053 27.313087 BFGS: 169 13:12:37 -552.543896 27.900643 BFGS: 170 13:12:37 -553.458971 28.483750 BFGS: 171 13:12:37 -554.368759 29.081489 BFGS: 172 13:12:37 -555.274046 29.681722 BFGS: 173 13:12:37 -556.173672 30.292446 BFGS: 174 13:12:37 -557.067782 30.907868 BFGS: 175 13:12:37 -557.955012 31.535577 BFGS: 176 13:12:37 -558.836518 32.162245 BFGS: 177 13:12:37 -559.710674 32.804052 BFGS: 178 13:12:37 -560.578376 33.454831 BFGS: 179 13:12:37 -561.436311 34.112302 BFGS: 180 13:12:37 -562.286941 34.759101 BFGS: 181 13:12:37 -563.127831 35.426502 BFGS: 182 13:12:37 -563.954864 36.111550 BFGS: 183 13:12:37 -564.775113 36.763817 BFGS: 184 13:12:37 -565.581480 37.455427 BFGS: 185 13:12:37 -566.378988 38.115438 BFGS: 186 13:12:37 -567.161728 38.810398 BFGS: 187 13:12:38 -567.932197 39.478798 BFGS: 188 13:12:38 -568.684670 40.198874 BFGS: 189 13:12:38 -569.425760 40.836968 BFGS: 190 13:12:38 -570.142879 41.586046 BFGS: 191 13:12:38 -570.849090 42.198670 BFGS: 192 13:12:38 -571.525165 42.992129 BFGS: 193 13:12:38 -572.192636 43.547588 BFGS: 194 13:12:38 -572.821213 44.398505 BFGS: 195 13:12:38 -573.443007 44.849172 BFGS: 196 13:12:38 -574.014392 45.814509 BFGS: 197 13:12:39 -574.584411 46.104808 BFGS: 198 13:12:39 -575.091645 47.199480 BFGS: 199 13:12:39 -575.599083 47.397154 BFGS: 200 13:12:39 -576.044035 48.481228 BFGS: 201 13:12:39 -576.485133 48.752525 BFGS: 202 13:12:39 -576.877692 49.746633 BFGS: 203 13:12:39 -577.270572 50.104668 BFGS: 204 13:12:39 -577.645121 51.035749 BFGS: 205 13:12:39 -578.054939 51.475598 BFGS: 206 13:12:39 -578.513261 52.414391 BFGS: 207 13:12:39 -579.112779 52.929750 BFGS: 208 13:12:39 -579.749985 53.724399 BFGS: 209 13:12:39 -580.476631 54.143141 BFGS: 210 13:12:39 -581.297809 54.652440 BFGS: 211 13:12:39 -582.220259 54.989797 BFGS: 212 13:12:39 -583.219752 55.357609 BFGS: 213 13:12:39 -584.477276 55.468281 BFGS: 214 13:12:39 -586.052962 55.516370 BFGS: 215 13:12:39 -587.952632 55.295402 BFGS: 216 13:12:39 -590.159435 55.040096 BFGS: 217 13:12:39 -592.635413 54.643915 BFGS: 218 13:12:39 -595.343993 54.269830 BFGS: 219 13:12:39 -598.246297 53.830413 BFGS: 220 13:12:39 -601.304336 53.446096 BFGS: 221 13:12:39 -604.479929 53.076319 BFGS: 222 13:12:40 -607.736867 52.761554 BFGS: 223 13:12:40 -611.047836 52.516370 BFGS: 224 13:12:40 -614.374924 52.329132 BFGS: 225 13:12:40 -617.705934 52.219516 BFGS: 226 13:12:40 -621.023511 52.137620 BFGS: 227 13:12:40 -624.318589 52.052396 BFGS: 228 13:12:40 -627.573034 51.851883 BFGS: 229 13:12:40 -630.455306 51.481216 BFGS: 230 13:12:40 -632.750877 50.853437 BFGS: 231 13:12:40 -634.686418 50.042372 BFGS: 232 13:12:40 -636.343272 48.982394 BFGS: 233 13:12:40 -637.809310 47.826796 BFGS: 234 13:12:40 -639.078593 46.444888 BFGS: 235 13:12:40 -640.202656 45.078744 BFGS: 236 13:12:40 -641.143713 43.452717 BFGS: 237 13:12:40 -641.953370 42.002798 BFGS: 238 13:12:40 -642.585854 40.239191 BFGS: 239 13:12:40 -643.108782 38.832834 BFGS: 240 13:12:40 -643.485901 37.002684 BFGS: 241 13:12:40 -643.799066 35.758769 BFGS: 242 13:12:40 -644.052274 34.037952 BFGS: 243 13:12:40 -644.356085 33.031603 BFGS: 244 13:12:40 -644.769755 31.911890 BFGS: 245 13:12:40 -645.478038 31.747770 BFGS: 246 13:12:40 -646.544515 32.785158 BFGS: 247 13:12:40 -647.822760 36.440201 BFGS: 248 13:12:40 -648.652907 39.882256 BFGS: 249 13:12:41 -649.240624 42.626388 BFGS: 250 13:12:41 -649.749215 45.212249 BFGS: 251 13:12:41 -650.193316 47.928983 BFGS: 252 13:12:41 -650.595575 51.026990 BFGS: 253 13:12:41 -650.905175 52.267739 BFGS: 254 13:12:41 -651.476616 52.718725 BFGS: 255 13:12:41 -651.996618 52.045031 BFGS: 256 13:12:41 -652.386087 50.863537 BFGS: 257 13:12:41 -652.692897 49.648207 BFGS: 258 13:12:41 -652.944453 48.418008 BFGS: 259 13:12:41 -653.104034 48.006033 BFGS: 260 13:12:41 -653.256595 48.290992 BFGS: 261 13:12:41 -653.374688 49.288046 BFGS: 262 13:12:41 -653.448327 50.183789 BFGS: 263 13:12:41 -653.516886 50.791779 BFGS: 264 13:12:41 -653.596074 50.755722 BFGS: 265 13:12:41 -653.672962 49.980034 BFGS: 266 13:12:41 -653.713735 48.853453 BFGS: 267 13:12:41 -653.731073 48.201880 BFGS: 268 13:12:41 -653.738152 47.811911 BFGS: 269 13:12:41 -653.741234 47.640066 BFGS: 270 13:12:41 -653.742213 47.541342 BFGS: 271 13:12:41 -653.743677 47.461422 BFGS: 272 13:12:41 -653.744845 47.398575 BFGS: 273 13:12:41 -653.750334 47.283005 BFGS: 274 13:12:41 -653.762254 47.109690 BFGS: 275 13:12:41 -653.795844 46.840894 BFGS: 276 13:12:42 -653.881558 46.384943 BFGS: 277 13:12:42 -654.109072 45.597552 BFGS: 278 13:12:42 -654.703791 44.149164 BFGS: 279 13:12:42 -655.781221 42.373470 BFGS: 280 13:12:42 -657.398256 40.448956 BFGS: 281 13:12:42 -659.590828 38.385649 BFGS: 282 13:12:42 -662.292363 36.183261 BFGS: 283 13:12:42 -665.360953 33.936383 BFGS: 284 13:12:42 -668.790709 31.566473 BFGS: 285 13:12:42 -672.297118 29.265747 BFGS: 286 13:12:42 -676.214068 26.661029 BFGS: 287 13:12:42 -680.255475 24.099007 BFGS: 288 13:12:42 -684.447104 21.996824 BFGS: 289 13:12:42 -688.682545 19.655013 BFGS: 290 13:12:42 -693.068625 17.145220 BFGS: 291 13:12:42 -697.312334 13.942119 BFGS: 292 13:12:42 -701.282617 9.684113 BFGS: 293 13:12:42 -702.794155 6.778317 BFGS: 294 13:12:42 -703.850904 4.090797 BFGS: 295 13:12:42 -704.078859 2.410790 BFGS: 296 13:12:42 -704.171735 1.753032 BFGS: 297 13:12:42 -704.193427 1.314636 BFGS: 298 13:12:42 -704.216475 0.518560 BFGS: 299 13:12:42 -704.222475 0.227527 BFGS: 300 13:12:42 -704.224219 0.072367 BFGS: 301 13:12:42 -704.224422 0.024739 BFGS: 302 13:12:43 -704.224450 0.021918 BFGS: 303 13:12:43 -704.224456 0.011535 BFGS: 304 13:12:43 -704.224458 0.001996 BFGS: 305 13:12:43 -704.224458 0.000408 BFGS: 306 13:12:43 -704.224458 0.000100 BFGS: 307 13:12:43 -704.224458 0.000036 BFGS: 308 13:12:43 -704.224458 0.000010 BFGS: 309 13:12:43 -704.224458 0.000004 BFGS: 310 13:12:43 -704.224458 0.000001 BFGS: 311 13:12:43 -704.224458 0.000000 BFGS: 312 13:12:43 -704.224458 0.000000 BFGS: 313 13:12:43 -704.224458 0.000000 BFGS: 314 13:12:43 -704.224458 0.000000 Minimization converged after 314 steps. Maximum force component: 1.2321204735416157e-08 eV/Angstrom Maximum stress component: 2.6672640202374024e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.90237588e-01] [6.66666667e-01 3.33333333e-01 3.23570922e-01] [3.33333333e-01 6.66666667e-01 6.56904255e-01] [0.00000000e+00 0.00000000e+00 1.30822267e-01] [6.66666667e-01 3.33333333e-01 4.64155601e-01] [3.33333333e-01 6.66666667e-01 7.97488934e-01] [1.93704530e-18 0.00000000e+00 4.18734212e-01] [6.66666667e-01 3.33333333e-01 7.52067546e-01] [3.33333333e-01 6.66666667e-01 8.54008792e-02] [0.00000000e+00 0.00000000e+00 5.59953220e-01] [6.66666667e-01 3.33333333e-01 8.93286553e-01] [3.33333333e-01 6.66666667e-01 2.26619887e-01] [0.00000000e+00 1.00000000e+00 8.45663266e-01] [6.66666667e-01 3.33333333e-01 1.78996599e-01] [3.33333333e-01 6.66666667e-01 5.12329933e-01] [0.00000000e+00 0.00000000e+00 6.00167441e-02] [6.66666667e-01 3.33333333e-01 3.93350077e-01] [3.33333333e-01 6.66666667e-01 7.26683411e-01] [0.00000000e+00 0.00000000e+00 2.03510151e-01] [6.66666667e-01 3.33333333e-01 5.36843484e-01] [3.33333333e-01 6.66666667e-01 8.70176817e-01] [0.00000000e+00 0.00000000e+00 4.87956041e-01] [6.66666667e-01 3.33333333e-01 8.21289374e-01] [3.33333333e-01 6.66666667e-01 1.54622707e-01] [0.00000000e+00 0.00000000e+00 6.34452234e-01] [6.66666667e-01 3.33333333e-01 9.67785568e-01] [3.33333333e-01 6.66666667e-01 3.01118901e-01] [0.00000000e+00 1.00000000e+00 9.18563717e-01] [6.66666667e-01 3.33333333e-01 2.51897051e-01] [3.33333333e-01 6.66666667e-01 5.85230384e-01]] cellpar = Cell([[2.952046047992935, -7.550592126089925e-17, -2.080694609509808e-16], [-1.4760230239964676, 2.556546870703339, -7.457181961065434e-15], [-2.5132001391287633e-15, -1.0118423243497836e-13, 25.61910139986578]]) forces = [[-1.20872295e-24 -4.86633348e-23 1.23212047e-08] [-1.20872709e-24 -4.86633348e-23 1.23212047e-08] [-1.20872399e-24 -4.86633348e-23 1.23212047e-08] [ 1.48616095e-25 5.98369928e-24 -1.51502853e-09] [ 1.48630585e-25 5.98369928e-24 -1.51502853e-09] [ 1.48622305e-25 5.98369928e-24 -1.51502853e-09] [ 2.86142303e-25 1.15197536e-23 -2.91672391e-09] [ 2.86143338e-25 1.15197536e-23 -2.91672391e-09] [ 2.86139198e-25 1.15197679e-23 -2.91672391e-09] [-2.55293557e-25 -1.02770547e-23 2.60207809e-09] [-2.55318397e-25 -1.02770404e-23 2.60207809e-09] [-2.55268717e-25 -1.02770691e-23 2.60207809e-09] [-6.26471905e-25 -2.52217836e-23 6.38596960e-09] [-6.26471776e-25 -2.52217836e-23 6.38596960e-09] [-6.26463496e-25 -2.52217550e-23 6.38596960e-09] [ 9.86348386e-25 3.97115246e-23 -1.00546651e-08] [ 9.86353561e-25 3.97115246e-23 -1.00546651e-08] [ 9.86349421e-25 3.97115246e-23 -1.00546651e-08] [ 4.93657212e-25 1.98765792e-23 -5.03258873e-09] [ 4.93657212e-25 1.98765792e-23 -5.03258873e-09] [ 4.93640652e-25 1.98765792e-23 -5.03258873e-09] [-2.86223224e-25 -1.15216078e-23 2.91720064e-09] [-2.86214944e-25 -1.15216078e-23 2.91720064e-09] [-2.86239784e-25 -1.15216364e-23 2.91720064e-09] [ 5.55446566e-26 2.23816616e-24 -5.66676272e-10] [ 5.55612166e-26 2.23815182e-24 -5.66676272e-10] [ 5.55570766e-26 2.23818050e-24 -5.66676272e-10] [ 4.06188960e-25 1.63543003e-23 -4.14078459e-09] [ 4.06172400e-25 1.63543433e-23 -4.14078459e-09] [ 4.06164120e-25 1.63543433e-23 -4.14078459e-09]] stress = [-7.94439362e-11 -7.94439362e-11 2.66726402e-10 9.30997117e-25 -7.78633203e-25 -3.61520046e-26] energy per atom = -23.47414859680179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0