element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 09:40:10 -286.312111 17.813400 BFGS: 1 09:40:11 -289.519856 16.453726 BFGS: 2 09:40:11 -291.777393 16.224690 BFGS: 3 09:40:11 -293.943864 15.956864 BFGS: 4 09:40:11 -296.053199 15.384034 BFGS: 5 09:40:11 -298.084062 14.867907 BFGS: 6 09:40:11 -299.998093 14.213923 BFGS: 7 09:40:11 -301.853377 13.443377 BFGS: 8 09:40:11 -303.613322 12.762085 BFGS: 9 09:40:11 -305.215039 11.870059 BFGS: 10 09:40:11 -306.715185 11.016093 BFGS: 11 09:40:11 -308.066018 10.059662 BFGS: 12 09:40:11 -309.278741 9.067426 BFGS: 13 09:40:11 -310.340123 8.008170 BFGS: 14 09:40:11 -311.248057 6.941771 BFGS: 15 09:40:11 -311.992604 5.807204 BFGS: 16 09:40:11 -312.576815 4.644589 BFGS: 17 09:40:11 -313.003418 3.490868 BFGS: 18 09:40:11 -313.285609 2.390998 BFGS: 19 09:40:11 -313.447542 1.402798 BFGS: 20 09:40:11 -313.538530 1.621282 BFGS: 21 09:40:11 -313.616199 2.663024 BFGS: 22 09:40:12 -313.707211 3.627368 BFGS: 23 09:40:12 -313.801855 4.616680 BFGS: 24 09:40:12 -313.939090 5.378015 BFGS: 25 09:40:12 -314.147713 6.989076 BFGS: 26 09:40:13 -314.353088 8.652128 BFGS: 27 09:40:13 -314.549717 10.387382 BFGS: 28 09:40:13 -314.731145 12.209275 BFGS: 29 09:40:14 -314.890844 14.096390 BFGS: 30 09:40:14 -315.020223 17.205262 BFGS: 31 09:40:14 -315.113025 21.605697 BFGS: 32 09:40:14 -315.174827 26.225029 BFGS: 33 09:40:15 -315.225941 29.036705 BFGS: 34 09:40:15 -315.351736 32.677733 BFGS: 35 09:40:15 -315.553090 35.953037 BFGS: 36 09:40:16 -315.747133 36.622591 BFGS: 37 09:40:16 -315.950145 36.891775 BFGS: 38 09:40:16 -316.168660 37.218496 BFGS: 39 09:40:16 -316.400063 37.649053 BFGS: 40 09:40:17 -316.637686 38.127879 BFGS: 41 09:40:17 -316.879408 38.627673 BFGS: 42 09:40:18 -317.122017 39.119868 BFGS: 43 09:40:18 -317.365316 39.596864 BFGS: 44 09:40:18 -317.609339 40.054188 BFGS: 45 09:40:18 -317.854555 40.494606 BFGS: 46 09:40:19 -318.100060 40.909668 BFGS: 47 09:40:19 -318.346995 41.323168 BFGS: 48 09:40:19 -318.595227 41.725948 BFGS: 49 09:40:19 -318.845401 42.121666 BFGS: 50 09:40:20 -319.097499 42.533367 BFGS: 51 09:40:20 -319.351374 42.914986 BFGS: 52 09:40:20 -319.607887 43.293699 BFGS: 53 09:40:20 -319.867882 43.723963 BFGS: 54 09:40:21 -320.130260 44.099490 BFGS: 55 09:40:21 -320.396181 44.482386 BFGS: 56 09:40:21 -320.665950 44.867838 BFGS: 57 09:40:21 -320.940977 45.384240 BFGS: 58 09:40:22 -321.218466 45.763974 BFGS: 59 09:40:22 -321.502738 46.166223 BFGS: 60 09:40:22 -321.788049 46.539276 BFGS: 61 09:40:22 -322.078682 46.946220 BFGS: 62 09:40:23 -322.374433 47.358542 BFGS: 63 09:40:23 -322.675871 47.779936 BFGS: 64 09:40:23 -322.982614 48.247662 BFGS: 65 09:40:24 -323.294468 48.681706 BFGS: 66 09:40:24 -323.612428 49.124891 BFGS: 67 09:40:24 -323.935536 49.606814 BFGS: 68 09:40:25 -324.254720 50.186243 BFGS: 69 09:40:25 -324.586791 50.644140 BFGS: 70 09:40:25 -324.923022 51.091549 BFGS: 71 09:40:25 -325.270099 51.287962 BFGS: 72 09:40:25 -325.619117 51.709873 BFGS: 73 09:40:26 -325.967967 52.159794 BFGS: 74 09:40:26 -326.320614 52.610751 BFGS: 75 09:40:26 -326.681530 53.046112 BFGS: 76 09:40:26 -327.053334 53.460235 BFGS: 77 09:40:26 -327.435405 53.852400 BFGS: 78 09:40:27 -327.829027 54.226061 BFGS: 79 09:40:27 -328.235675 54.581339 BFGS: 80 09:40:27 -328.656713 54.919649 BFGS: 81 09:40:27 -329.094016 55.236393 BFGS: 82 09:40:27 -329.551335 55.543446 BFGS: 83 09:40:27 -330.027218 55.847244 BFGS: 84 09:40:28 -330.525094 56.126240 BFGS: 85 09:40:28 -331.042929 56.405839 BFGS: 86 09:40:28 -331.584313 56.680611 BFGS: 87 09:40:28 -332.148221 56.943028 BFGS: 88 09:40:28 -332.736261 57.193461 BFGS: 89 09:40:28 -333.348030 57.461253 BFGS: 90 09:40:29 -333.985714 57.703132 BFGS: 91 09:40:29 -334.648668 57.933600 BFGS: 92 09:40:29 -335.337252 58.154445 BFGS: 93 09:40:30 -336.051911 58.365570 BFGS: 94 09:40:30 -336.793040 58.566549 BFGS: 95 09:40:30 -337.561091 58.746178 BFGS: 96 09:40:31 -338.355834 58.935353 BFGS: 97 09:40:31 -339.178479 59.104195 BFGS: 98 09:40:31 -340.030860 59.259470 BFGS: 99 09:40:32 -340.911337 59.409432 BFGS: 100 09:40:32 -341.819957 59.538440 BFGS: 101 09:40:32 -342.755846 59.651940 BFGS: 102 09:40:32 -343.719218 59.735727 BFGS: 103 09:40:32 -344.713245 59.811791 BFGS: 104 09:40:33 -345.741365 59.790014 BFGS: 105 09:40:33 -346.786034 59.856138 BFGS: 106 09:40:33 -347.858193 59.874617 BFGS: 107 09:40:33 -348.956861 59.883835 BFGS: 108 09:40:33 -350.081776 59.873831 BFGS: 109 09:40:34 -351.232303 59.803489 BFGS: 110 09:40:34 -352.405218 59.713831 BFGS: 111 09:40:34 -353.600607 59.582436 BFGS: 112 09:40:34 -354.817463 59.407334 BFGS: 113 09:40:34 -356.055655 59.181705 BFGS: 114 09:40:34 -357.315688 58.896300 BFGS: 115 09:40:34 -358.599175 58.538441 BFGS: 116 09:40:34 -359.910460 58.089510 BFGS: 117 09:40:34 -361.256426 57.524870 BFGS: 118 09:40:34 -362.652308 56.813719 BFGS: 119 09:40:34 -364.133631 55.840211 BFGS: 120 09:40:34 -365.754826 54.470806 BFGS: 121 09:40:34 -367.604149 53.221195 BFGS: 122 09:40:34 -369.714597 52.262678 BFGS: 123 09:40:34 -372.012268 51.038505 BFGS: 124 09:40:34 -374.324403 49.569704 BFGS: 125 09:40:35 -376.237847 48.121731 BFGS: 126 09:40:35 -378.330124 46.241920 BFGS: 127 09:40:35 -379.943211 44.522286 BFGS: 128 09:40:35 -381.696695 42.337232 BFGS: 129 09:40:35 -383.161911 40.144743 BFGS: 130 09:40:35 -384.667897 37.489332 BFGS: 131 09:40:35 -385.954171 34.696582 BFGS: 132 09:40:35 -387.212246 31.386874 BFGS: 133 09:40:35 -388.233070 27.894785 BFGS: 134 09:40:35 -389.180244 23.719157 BFGS: 135 09:40:35 -389.835953 20.777170 BFGS: 136 09:40:35 -390.317192 16.341129 BFGS: 137 09:40:35 -390.541401 14.942999 BFGS: 138 09:40:35 -390.596400 10.295164 BFGS: 139 09:40:35 -390.637299 11.211768 BFGS: 140 09:40:35 -390.777145 12.859760 BFGS: 141 09:40:35 -391.079024 14.544581 BFGS: 142 09:40:35 -391.363687 15.544058 BFGS: 143 09:40:36 -391.645543 16.275414 BFGS: 144 09:40:36 -391.930339 16.946680 BFGS: 145 09:40:36 -392.242979 17.418794 BFGS: 146 09:40:36 -392.603265 17.677318 BFGS: 147 09:40:36 -393.014450 17.696522 BFGS: 148 09:40:36 -393.469784 17.595192 BFGS: 149 09:40:36 -393.971945 17.381043 BFGS: 150 09:40:36 -394.523354 17.075158 BFGS: 151 09:40:36 -395.127582 16.694369 BFGS: 152 09:40:36 -395.789793 16.252730 BFGS: 153 09:40:36 -396.517206 15.762728 BFGS: 154 09:40:36 -397.319640 15.236778 BFGS: 155 09:40:36 -398.210208 14.688850 BFGS: 156 09:40:36 -399.206114 14.900991 BFGS: 157 09:40:36 -400.329442 15.641464 BFGS: 158 09:40:36 -401.608600 16.455771 BFGS: 159 09:40:36 -403.078100 17.342335 BFGS: 160 09:40:36 -404.770600 18.315256 BFGS: 161 09:40:36 -406.721355 19.318727 BFGS: 162 09:40:36 -408.951697 20.361872 BFGS: 163 09:40:37 -411.438354 21.336700 BFGS: 164 09:40:37 -414.027860 22.134331 BFGS: 165 09:40:37 -416.077653 22.539243 BFGS: 166 09:40:37 -417.614614 22.711772 BFGS: 167 09:40:37 -418.935905 22.798902 BFGS: 168 09:40:37 -420.159314 22.854972 BFGS: 169 09:40:37 -421.331502 22.940853 BFGS: 170 09:40:37 -422.475936 22.962585 BFGS: 171 09:40:37 -423.603024 22.978763 BFGS: 172 09:40:37 -424.716924 22.992467 BFGS: 173 09:40:37 -425.821666 23.004974 BFGS: 174 09:40:38 -426.919953 23.017252 BFGS: 175 09:40:38 -428.013718 23.029951 BFGS: 176 09:40:38 -429.104370 23.043479 BFGS: 177 09:40:38 -430.192953 23.058012 BFGS: 178 09:40:38 -431.280237 23.073447 BFGS: 179 09:40:38 -432.366799 23.089196 BFGS: 180 09:40:38 -433.453282 23.102882 BFGS: 181 09:40:38 -434.538082 23.118610 BFGS: 182 09:40:38 -435.623025 23.135908 BFGS: 183 09:40:38 -436.708100 23.172309 BFGS: 184 09:40:38 -437.795545 23.193154 BFGS: 185 09:40:38 -438.881238 23.220668 BFGS: 186 09:40:38 -439.969796 23.250028 BFGS: 187 09:40:38 -441.059751 23.386534 BFGS: 188 09:40:38 -442.163462 23.414368 BFGS: 189 09:40:38 -443.255004 23.472001 BFGS: 190 09:40:38 -444.369359 23.504215 BFGS: 191 09:40:38 -445.443198 23.617740 BFGS: 192 09:40:39 -446.500310 23.759936 BFGS: 193 09:40:39 -447.596083 23.886809 BFGS: 194 09:40:39 -448.713703 23.966889 BFGS: 195 09:40:39 -449.844852 24.081190 BFGS: 196 09:40:39 -450.986718 24.174010 BFGS: 197 09:40:39 -452.137591 24.300628 BFGS: 198 09:40:39 -453.299441 24.411757 BFGS: 199 09:40:39 -454.471106 24.534170 BFGS: 200 09:40:39 -455.654507 24.677605 BFGS: 201 09:40:39 -456.852148 24.822902 BFGS: 202 09:40:39 -458.063783 24.981889 BFGS: 203 09:40:39 -459.291378 25.154613 BFGS: 204 09:40:39 -460.536879 25.340323 BFGS: 205 09:40:39 -461.804268 25.580049 BFGS: 206 09:40:39 -463.093680 25.800851 BFGS: 207 09:40:40 -464.408054 26.039926 BFGS: 208 09:40:40 -465.748994 26.297051 BFGS: 209 09:40:40 -467.119843 26.574251 BFGS: 210 09:40:40 -468.523823 26.872678 BFGS: 211 09:40:40 -469.966349 27.489214 BFGS: 212 09:40:40 -471.452890 28.839281 BFGS: 213 09:40:40 -472.985207 30.199573 BFGS: 214 09:40:40 -474.569967 31.558070 BFGS: 215 09:40:40 -476.214431 32.918951 BFGS: 216 09:40:41 -477.927996 34.263611 BFGS: 217 09:40:41 -479.720577 35.593573 BFGS: 218 09:40:41 -481.603726 36.891860 BFGS: 219 09:40:42 -483.596936 38.139501 BFGS: 220 09:40:42 -485.713299 39.307527 BFGS: 221 09:40:42 -487.981612 40.377941 BFGS: 222 09:40:42 -490.433004 41.309169 BFGS: 223 09:40:42 -493.105626 42.010976 BFGS: 224 09:40:42 -496.045337 42.408283 BFGS: 225 09:40:42 -499.304493 42.379392 BFGS: 226 09:40:42 -502.936928 41.762677 BFGS: 227 09:40:42 -506.984509 40.309886 BFGS: 228 09:40:43 -511.478844 37.716987 BFGS: 229 09:40:43 -516.401722 34.405226 BFGS: 230 09:40:43 -521.417362 32.928226 BFGS: 231 09:40:43 -525.593584 30.609527 BFGS: 232 09:40:43 -528.608686 27.949757 BFGS: 233 09:40:43 -530.637981 25.620603 BFGS: 234 09:40:43 -532.145488 23.851491 BFGS: 235 09:40:43 -533.427609 22.603719 BFGS: 236 09:40:43 -534.618636 21.649248 BFGS: 237 09:40:43 -535.774361 21.590771 BFGS: 238 09:40:43 -536.918187 22.044661 BFGS: 239 09:40:43 -538.058128 22.493738 BFGS: 240 09:40:43 -539.199073 22.938852 BFGS: 241 09:40:43 -540.343442 23.412823 BFGS: 242 09:40:44 -541.491619 23.899061 BFGS: 243 09:40:44 -542.643739 24.405546 BFGS: 244 09:40:44 -543.799403 24.936882 BFGS: 245 09:40:44 -544.958001 25.495889 BFGS: 246 09:40:44 -546.118881 26.084303 BFGS: 247 09:40:44 -547.281552 27.024623 BFGS: 248 09:40:44 -548.445715 28.285270 BFGS: 249 09:40:44 -549.613879 29.565900 BFGS: 250 09:40:45 -550.791416 30.832257 BFGS: 251 09:40:45 -551.963252 32.150397 BFGS: 252 09:40:45 -553.139908 33.458753 BFGS: 253 09:40:45 -554.315902 34.815588 BFGS: 254 09:40:46 -555.493947 36.168080 BFGS: 255 09:40:46 -556.672421 37.531531 BFGS: 256 09:40:46 -557.851592 38.904232 BFGS: 257 09:40:46 -559.030906 40.286007 BFGS: 258 09:40:47 -560.211641 41.673427 BFGS: 259 09:40:47 -561.390772 43.075847 BFGS: 260 09:40:47 -562.570118 44.474680 BFGS: 261 09:40:47 -563.747898 45.895362 BFGS: 262 09:40:48 -564.925636 47.280625 BFGS: 263 09:40:48 -566.099658 48.689512 BFGS: 264 09:40:48 -567.270602 50.087881 BFGS: 265 09:40:48 -568.437311 51.480124 BFGS: 266 09:40:49 -569.599484 52.867933 BFGS: 267 09:40:49 -570.757858 54.222602 BFGS: 268 09:40:49 -571.907870 55.589001 BFGS: 269 09:40:49 -573.052042 56.913012 BFGS: 270 09:40:49 -574.185872 58.235847 BFGS: 271 09:40:50 -575.311703 59.521933 BFGS: 272 09:40:50 -576.425763 60.781084 BFGS: 273 09:40:50 -577.526972 62.014751 BFGS: 274 09:40:50 -578.614478 63.191713 BFGS: 275 09:40:51 -579.687036 64.322330 BFGS: 276 09:40:51 -580.745354 65.405726 BFGS: 277 09:40:51 -581.784186 66.433142 BFGS: 278 09:40:51 -582.807179 67.386487 BFGS: 279 09:40:51 -583.810771 68.270240 BFGS: 280 09:40:52 -584.793912 69.062077 BFGS: 281 09:40:52 -585.760430 69.784901 BFGS: 282 09:40:52 -586.704729 70.413791 BFGS: 283 09:40:52 -587.634339 70.942934 BFGS: 284 09:40:52 -588.537261 71.405547 BFGS: 285 09:40:52 -589.430821 71.743021 BFGS: 286 09:40:53 -590.301807 71.980235 BFGS: 287 09:40:53 -591.166593 72.116269 BFGS: 288 09:40:53 -592.014747 72.151333 BFGS: 289 09:40:53 -592.863313 72.099474 BFGS: 290 09:40:53 -593.702198 71.988617 BFGS: 291 09:40:53 -594.549625 71.807309 BFGS: 292 09:40:53 -595.391074 71.572767 BFGS: 293 09:40:53 -596.251498 71.324625 BFGS: 294 09:40:53 -597.108800 71.073063 BFGS: 295 09:40:53 -597.991532 70.868070 BFGS: 296 09:40:53 -598.867555 70.705370 BFGS: 297 09:40:53 -599.773644 70.620300 BFGS: 298 09:40:53 -600.675964 70.568584 BFGS: 299 09:40:53 -601.606000 70.645126 BFGS: 300 09:40:53 -602.530067 70.760318 BFGS: 301 09:40:53 -603.483029 70.975584 BFGS: 302 09:40:54 -604.470858 71.202368 BFGS: 303 09:40:54 -605.554333 71.546182 BFGS: 304 09:40:54 -606.759353 71.866280 BFGS: 305 09:40:54 -608.119911 72.338194 BFGS: 306 09:40:54 -609.655568 72.778200 BFGS: 307 09:40:54 -611.384390 73.355238 BFGS: 308 09:40:54 -613.320499 73.865888 BFGS: 309 09:40:54 -615.464915 74.490380 BFGS: 310 09:40:54 -617.822020 74.986808 BFGS: 311 09:40:54 -620.376325 75.586641 BFGS: 312 09:40:54 -623.119847 76.002244 BFGS: 313 09:40:54 -626.013707 76.443898 BFGS: 314 09:40:54 -629.026758 76.652870 BFGS: 315 09:40:54 -632.083310 76.843095 BFGS: 316 09:40:54 -635.102556 76.676038 BFGS: 317 09:40:55 -638.020464 76.520431 BFGS: 318 09:40:55 -640.774803 75.867585 BFGS: 319 09:40:55 -643.266632 75.293432 BFGS: 320 09:40:55 -645.381053 73.930252 BFGS: 321 09:40:55 -647.037124 73.107082 BFGS: 322 09:40:55 -648.417837 70.086950 BFGS: 323 09:40:55 -650.330086 69.074759 BFGS: 324 09:40:55 -654.462947 60.967994 BFGS: 325 09:40:55 -658.125785 53.293044 BFGS: 326 09:40:55 -659.668279 46.730165 BFGS: 327 09:40:56 -660.403638 40.630392 BFGS: 328 09:40:56 -660.548779 39.470435 BFGS: 329 09:40:56 -661.073773 36.559162 BFGS: 330 09:40:56 -661.940699 32.888019 BFGS: 331 09:40:56 -663.516912 27.059149 BFGS: 332 09:40:56 -665.699573 19.506866 BFGS: 333 09:40:56 -668.128673 19.796596 BFGS: 334 09:40:56 -669.646567 16.563486 BFGS: 335 09:40:56 -670.334782 9.413865 BFGS: 336 09:40:56 -670.618397 7.743407 BFGS: 337 09:40:56 -670.818936 5.347319 BFGS: 338 09:40:56 -670.876703 4.116703 BFGS: 339 09:40:57 -670.904322 4.253190 BFGS: 340 09:40:57 -670.910478 4.309722 BFGS: 341 09:40:57 -670.926287 4.316560 BFGS: 342 09:40:57 -670.958189 4.114053 BFGS: 343 09:40:57 -671.024231 3.392567 BFGS: 344 09:40:57 -671.108973 3.394248 BFGS: 345 09:40:57 -671.174200 2.064729 BFGS: 346 09:40:57 -671.192066 0.597371 BFGS: 347 09:40:57 -671.193619 0.084542 BFGS: 348 09:40:57 -671.193713 0.035367 BFGS: 349 09:40:57 -671.193725 0.022104 BFGS: 350 09:40:57 -671.193730 0.002863 BFGS: 351 09:40:57 -671.193730 0.000349 BFGS: 352 09:40:57 -671.193730 0.000022 BFGS: 353 09:40:58 -671.193730 0.000002 BFGS: 354 09:40:58 -671.193730 0.000000 BFGS: 355 09:40:58 -671.193730 0.000000 BFGS: 356 09:40:58 -671.193730 0.000000 Minimization converged after 356 steps. Maximum force component: 1.6238320992207659e-09 eV/Angstrom Maximum stress component: 2.701645221803681e-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', 'C'] basis = [[1.32791024e-01 1.32791024e-01 2.61957282e-32] [8.67208976e-01 8.67208976e-01 0.00000000e+00] [8.67208976e-01 1.32791024e-01 1.74165405e-32] [1.32791024e-01 8.67208976e-01 0.00000000e+00] [6.32791024e-01 6.32791024e-01 2.64396817e-32] [3.67208976e-01 3.67208976e-01 0.00000000e+00] [3.67208976e-01 6.32791024e-01 1.71604344e-32] [6.32791024e-01 3.67208976e-01 0.00000000e+00] [1.32791024e-01 3.67208976e-01 5.00000000e-01] [8.67208976e-01 6.32791024e-01 5.00000000e-01] [8.67208976e-01 3.67208976e-01 5.00000000e-01] [1.32791024e-01 6.32791024e-01 5.00000000e-01] [6.32791024e-01 8.67208976e-01 5.00000000e-01] [3.67208976e-01 1.32791024e-01 5.00000000e-01] [3.67208976e-01 8.67208976e-01 5.00000000e-01] [6.32791024e-01 1.32791024e-01 5.00000000e-01]] cellpar = Cell([[5.4161768952435745, 5.845730016598458e-36, 0.0], [7.347503608908403e-36, 5.416176895243209, 0.0], [0.0, 0.0, 1.4698160699278104]]) forces = [[ 1.61812910e-10 1.62383210e-09 0.00000000e+00] [-1.61812910e-10 -1.62383210e-09 0.00000000e+00] [-1.61812910e-10 1.62383210e-09 0.00000000e+00] [ 1.61812910e-10 -1.62383210e-09 0.00000000e+00] [ 1.61812910e-10 1.62383210e-09 0.00000000e+00] [-1.61812910e-10 -1.62383210e-09 0.00000000e+00] [-1.61812910e-10 1.62383210e-09 0.00000000e+00] [ 1.61812910e-10 -1.62383210e-09 0.00000000e+00] [ 1.23396316e-09 -1.15294338e-09 0.00000000e+00] [-1.23396316e-09 1.15294338e-09 0.00000000e+00] [-1.23396316e-09 -1.15294338e-09 0.00000000e+00] [ 1.23396316e-09 1.15294338e-09 0.00000000e+00] [ 1.23396316e-09 -1.15294338e-09 0.00000000e+00] [-1.23396316e-09 1.15294338e-09 0.00000000e+00] [-1.23396316e-09 -1.15294338e-09 0.00000000e+00] [ 1.23396316e-09 1.15294338e-09 0.00000000e+00]] stress = [-2.39735795e-10 -2.70164522e-10 -3.73888041e-11 0.00000000e+00 0.00000000e+00 1.07565932e-31] energy per atom = -41.94960814793116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_pq, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.