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 16:31:07 -286.312111 17.8134 BFGS: 1 16:31:07 -289.519856 16.4537 BFGS: 2 16:31:07 -291.777393 16.2247 BFGS: 3 16:31:07 -293.943864 15.9569 BFGS: 4 16:31:07 -296.053199 15.3840 BFGS: 5 16:31:07 -298.084062 14.8679 BFGS: 6 16:31:07 -299.998093 14.2139 BFGS: 7 16:31:07 -301.853377 13.4434 BFGS: 8 16:31:07 -303.613322 12.7621 BFGS: 9 16:31:07 -305.215039 11.8701 BFGS: 10 16:31:07 -306.715185 11.0161 BFGS: 11 16:31:07 -308.066018 10.0597 BFGS: 12 16:31:07 -309.278741 9.0674 BFGS: 13 16:31:07 -310.340123 8.0082 BFGS: 14 16:31:07 -311.248057 6.9418 BFGS: 15 16:31:07 -311.992604 5.8072 BFGS: 16 16:31:07 -312.576815 4.6446 BFGS: 17 16:31:07 -313.003418 3.4909 BFGS: 18 16:31:07 -313.285609 2.3910 BFGS: 19 16:31:08 -313.447542 1.4028 BFGS: 20 16:31:08 -313.538530 1.6213 BFGS: 21 16:31:08 -313.616199 2.6630 BFGS: 22 16:31:08 -313.707211 3.6274 BFGS: 23 16:31:08 -313.801855 4.6167 BFGS: 24 16:31:08 -313.939090 5.3780 BFGS: 25 16:31:08 -314.147713 6.9891 BFGS: 26 16:31:08 -314.353088 8.6521 BFGS: 27 16:31:08 -314.549717 10.3874 BFGS: 28 16:31:08 -314.731145 12.2093 BFGS: 29 16:31:08 -314.890844 14.0964 BFGS: 30 16:31:08 -315.020223 17.2053 BFGS: 31 16:31:08 -315.113025 21.6057 BFGS: 32 16:31:08 -315.174827 26.2250 BFGS: 33 16:31:08 -315.225941 29.0367 BFGS: 34 16:31:08 -315.351736 32.6777 BFGS: 35 16:31:08 -315.553090 35.9530 BFGS: 36 16:31:08 -315.747133 36.6226 BFGS: 37 16:31:08 -315.950145 36.8918 BFGS: 38 16:31:08 -316.168660 37.2185 BFGS: 39 16:31:08 -316.400063 37.6491 BFGS: 40 16:31:08 -316.637686 38.1279 BFGS: 41 16:31:08 -316.879408 38.6277 BFGS: 42 16:31:08 -317.122017 39.1199 BFGS: 43 16:31:09 -317.365316 39.5969 BFGS: 44 16:31:09 -317.609339 40.0542 BFGS: 45 16:31:09 -317.854555 40.4946 BFGS: 46 16:31:09 -318.100060 40.9097 BFGS: 47 16:31:09 -318.346995 41.3232 BFGS: 48 16:31:09 -318.595227 41.7259 BFGS: 49 16:31:09 -318.845401 42.1217 BFGS: 50 16:31:09 -319.097499 42.5334 BFGS: 51 16:31:09 -319.351374 42.9150 BFGS: 52 16:31:09 -319.607887 43.2937 BFGS: 53 16:31:09 -319.867882 43.7240 BFGS: 54 16:31:09 -320.130260 44.0995 BFGS: 55 16:31:09 -320.396181 44.4824 BFGS: 56 16:31:09 -320.665950 44.8678 BFGS: 57 16:31:09 -320.940977 45.3842 BFGS: 58 16:31:09 -321.218466 45.7640 BFGS: 59 16:31:09 -321.502738 46.1662 BFGS: 60 16:31:09 -321.788049 46.5393 BFGS: 61 16:31:09 -322.078682 46.9462 BFGS: 62 16:31:09 -322.374433 47.3585 BFGS: 63 16:31:09 -322.675871 47.7799 BFGS: 64 16:31:09 -322.982614 48.2477 BFGS: 65 16:31:09 -323.294468 48.6817 BFGS: 66 16:31:09 -323.612428 49.1249 BFGS: 67 16:31:09 -323.935536 49.6068 BFGS: 68 16:31:10 -324.254720 50.1862 BFGS: 69 16:31:10 -324.586791 50.6441 BFGS: 70 16:31:10 -324.923022 51.0915 BFGS: 71 16:31:10 -325.270099 51.2880 BFGS: 72 16:31:10 -325.619117 51.7099 BFGS: 73 16:31:10 -325.967967 52.1598 BFGS: 74 16:31:10 -326.320614 52.6108 BFGS: 75 16:31:10 -326.681530 53.0461 BFGS: 76 16:31:10 -327.053334 53.4602 BFGS: 77 16:31:10 -327.435405 53.8524 BFGS: 78 16:31:10 -327.829027 54.2261 BFGS: 79 16:31:10 -328.235675 54.5813 BFGS: 80 16:31:10 -328.656713 54.9196 BFGS: 81 16:31:10 -329.094016 55.2364 BFGS: 82 16:31:10 -329.551335 55.5434 BFGS: 83 16:31:10 -330.027218 55.8472 BFGS: 84 16:31:10 -330.525094 56.1262 BFGS: 85 16:31:10 -331.042929 56.4058 BFGS: 86 16:31:10 -331.584313 56.6806 BFGS: 87 16:31:10 -332.148221 56.9430 BFGS: 88 16:31:10 -332.736261 57.1935 BFGS: 89 16:31:10 -333.348030 57.4613 BFGS: 90 16:31:10 -333.985714 57.7031 BFGS: 91 16:31:10 -334.648668 57.9336 BFGS: 92 16:31:10 -335.337252 58.1544 BFGS: 93 16:31:10 -336.051911 58.3656 BFGS: 94 16:31:11 -336.793040 58.5665 BFGS: 95 16:31:11 -337.561091 58.7462 BFGS: 96 16:31:11 -338.355834 58.9354 BFGS: 97 16:31:11 -339.178479 59.1042 BFGS: 98 16:31:11 -340.030860 59.2595 BFGS: 99 16:31:11 -340.911337 59.4094 BFGS: 100 16:31:11 -341.819957 59.5384 BFGS: 101 16:31:11 -342.755846 59.6519 BFGS: 102 16:31:11 -343.719218 59.7357 BFGS: 103 16:31:11 -344.713245 59.8118 BFGS: 104 16:31:11 -345.741365 59.7900 BFGS: 105 16:31:11 -346.786034 59.8561 BFGS: 106 16:31:11 -347.858193 59.8746 BFGS: 107 16:31:11 -348.956861 59.8838 BFGS: 108 16:31:11 -350.081776 59.8738 BFGS: 109 16:31:11 -351.232303 59.8035 BFGS: 110 16:31:11 -352.405218 59.7138 BFGS: 111 16:31:11 -353.600607 59.5824 BFGS: 112 16:31:11 -354.817463 59.4073 BFGS: 113 16:31:11 -356.055655 59.1817 BFGS: 114 16:31:11 -357.315688 58.8963 BFGS: 115 16:31:11 -358.599175 58.5384 BFGS: 116 16:31:11 -359.910460 58.0895 BFGS: 117 16:31:11 -361.256426 57.5249 BFGS: 118 16:31:11 -362.652308 56.8137 BFGS: 119 16:31:12 -364.133631 55.8402 BFGS: 120 16:31:12 -365.754826 54.4708 BFGS: 121 16:31:12 -367.604149 53.2212 BFGS: 122 16:31:12 -369.714597 52.2627 BFGS: 123 16:31:12 -372.012268 51.0385 BFGS: 124 16:31:12 -374.324403 49.5697 BFGS: 125 16:31:12 -376.237847 48.1217 BFGS: 126 16:31:12 -378.330124 46.2419 BFGS: 127 16:31:12 -379.943211 44.5223 BFGS: 128 16:31:12 -381.696695 42.3372 BFGS: 129 16:31:12 -383.161911 40.1447 BFGS: 130 16:31:12 -384.667897 37.4893 BFGS: 131 16:31:12 -385.954171 34.6966 BFGS: 132 16:31:12 -387.212246 31.3869 BFGS: 133 16:31:12 -388.233070 27.8948 BFGS: 134 16:31:12 -389.180244 23.7192 BFGS: 135 16:31:12 -389.835953 20.7772 BFGS: 136 16:31:12 -390.317192 16.3411 BFGS: 137 16:31:12 -390.541401 14.9430 BFGS: 138 16:31:12 -390.596400 10.2952 BFGS: 139 16:31:12 -390.637299 11.2118 BFGS: 140 16:31:12 -390.777145 12.8598 BFGS: 141 16:31:12 -391.079024 14.5446 BFGS: 142 16:31:12 -391.363687 15.5441 BFGS: 143 16:31:12 -391.645543 16.2754 BFGS: 144 16:31:13 -391.930339 16.9467 BFGS: 145 16:31:13 -392.242979 17.4188 BFGS: 146 16:31:13 -392.603265 17.6773 BFGS: 147 16:31:13 -393.014450 17.6965 BFGS: 148 16:31:13 -393.469784 17.5952 BFGS: 149 16:31:13 -393.971945 17.3810 BFGS: 150 16:31:13 -394.523354 17.0752 BFGS: 151 16:31:13 -395.127582 16.6944 BFGS: 152 16:31:13 -395.789793 16.2527 BFGS: 153 16:31:13 -396.517206 15.7627 BFGS: 154 16:31:13 -397.319640 15.2368 BFGS: 155 16:31:13 -398.210208 14.6888 BFGS: 156 16:31:13 -399.206114 14.9010 BFGS: 157 16:31:13 -400.329442 15.6415 BFGS: 158 16:31:13 -401.608600 16.4558 BFGS: 159 16:31:13 -403.078100 17.3423 BFGS: 160 16:31:13 -404.770600 18.3153 BFGS: 161 16:31:13 -406.721355 19.3187 BFGS: 162 16:31:13 -408.951697 20.3619 BFGS: 163 16:31:13 -411.438354 21.3367 BFGS: 164 16:31:13 -414.027860 22.1343 BFGS: 165 16:31:13 -416.077653 22.5392 BFGS: 166 16:31:13 -417.614614 22.7118 BFGS: 167 16:31:13 -418.935905 22.7989 BFGS: 168 16:31:14 -420.159314 22.8550 BFGS: 169 16:31:14 -421.331502 22.9409 BFGS: 170 16:31:14 -422.475936 22.9626 BFGS: 171 16:31:14 -423.603024 22.9788 BFGS: 172 16:31:14 -424.716924 22.9925 BFGS: 173 16:31:14 -425.821666 23.0050 BFGS: 174 16:31:14 -426.919953 23.0173 BFGS: 175 16:31:14 -428.013718 23.0300 BFGS: 176 16:31:14 -429.104370 23.0435 BFGS: 177 16:31:14 -430.192953 23.0580 BFGS: 178 16:31:14 -431.280237 23.0734 BFGS: 179 16:31:14 -432.366799 23.0892 BFGS: 180 16:31:14 -433.453282 23.1029 BFGS: 181 16:31:14 -434.538082 23.1186 BFGS: 182 16:31:14 -435.623025 23.1359 BFGS: 183 16:31:14 -436.708100 23.1723 BFGS: 184 16:31:14 -437.795545 23.1932 BFGS: 185 16:31:14 -438.881238 23.2207 BFGS: 186 16:31:14 -439.969796 23.2500 BFGS: 187 16:31:14 -441.059751 23.3865 BFGS: 188 16:31:14 -442.163462 23.4144 BFGS: 189 16:31:14 -443.255004 23.4720 BFGS: 190 16:31:14 -444.369359 23.5042 BFGS: 191 16:31:15 -445.443198 23.6177 BFGS: 192 16:31:15 -446.500310 23.7599 BFGS: 193 16:31:15 -447.596083 23.8868 BFGS: 194 16:31:15 -448.713703 23.9669 BFGS: 195 16:31:15 -449.844852 24.0812 BFGS: 196 16:31:15 -450.986718 24.1740 BFGS: 197 16:31:15 -452.137591 24.3006 BFGS: 198 16:31:15 -453.299441 24.4118 BFGS: 199 16:31:15 -454.471106 24.5342 BFGS: 200 16:31:15 -455.654507 24.6776 BFGS: 201 16:31:15 -456.852148 24.8229 BFGS: 202 16:31:15 -458.063783 24.9819 BFGS: 203 16:31:15 -459.291378 25.1546 BFGS: 204 16:31:15 -460.536879 25.3403 BFGS: 205 16:31:15 -461.804268 25.5800 BFGS: 206 16:31:15 -463.093680 25.8009 BFGS: 207 16:31:15 -464.408054 26.0399 BFGS: 208 16:31:15 -465.748994 26.2971 BFGS: 209 16:31:15 -467.119843 26.5743 BFGS: 210 16:31:15 -468.523823 26.8727 BFGS: 211 16:31:15 -469.966349 27.4892 BFGS: 212 16:31:16 -471.452890 28.8393 BFGS: 213 16:31:16 -472.985207 30.1996 BFGS: 214 16:31:16 -474.569967 31.5581 BFGS: 215 16:31:16 -476.214431 32.9190 BFGS: 216 16:31:16 -477.927996 34.2636 BFGS: 217 16:31:16 -479.720577 35.5936 BFGS: 218 16:31:16 -481.603726 36.8919 BFGS: 219 16:31:16 -483.596936 38.1395 BFGS: 220 16:31:16 -485.713299 39.3075 BFGS: 221 16:31:16 -487.981612 40.3779 BFGS: 222 16:31:16 -490.433004 41.3092 BFGS: 223 16:31:16 -493.105626 42.0110 BFGS: 224 16:31:16 -496.045337 42.4083 BFGS: 225 16:31:16 -499.304493 42.3794 BFGS: 226 16:31:16 -502.936928 41.7627 BFGS: 227 16:31:16 -506.984509 40.3099 BFGS: 228 16:31:16 -511.478844 37.7170 BFGS: 229 16:31:16 -516.401722 34.4052 BFGS: 230 16:31:16 -521.417362 32.9282 BFGS: 231 16:31:16 -525.593584 30.6095 BFGS: 232 16:31:16 -528.608686 27.9498 BFGS: 233 16:31:17 -530.637981 25.6206 BFGS: 234 16:31:17 -532.145488 23.8515 BFGS: 235 16:31:17 -533.427609 22.6037 BFGS: 236 16:31:17 -534.618636 21.6492 BFGS: 237 16:31:17 -535.774361 21.5908 BFGS: 238 16:31:17 -536.918187 22.0447 BFGS: 239 16:31:17 -538.058128 22.4937 BFGS: 240 16:31:17 -539.199073 22.9389 BFGS: 241 16:31:17 -540.343442 23.4128 BFGS: 242 16:31:17 -541.491619 23.8991 BFGS: 243 16:31:17 -542.643739 24.4055 BFGS: 244 16:31:17 -543.799403 24.9369 BFGS: 245 16:31:17 -544.958001 25.4959 BFGS: 246 16:31:17 -546.118881 26.0843 BFGS: 247 16:31:17 -547.281552 27.0246 BFGS: 248 16:31:17 -548.445715 28.2853 BFGS: 249 16:31:17 -549.613879 29.5659 BFGS: 250 16:31:17 -550.791416 30.8323 BFGS: 251 16:31:17 -551.963252 32.1504 BFGS: 252 16:31:17 -553.139908 33.4588 BFGS: 253 16:31:18 -554.315902 34.8156 BFGS: 254 16:31:18 -555.493947 36.1681 BFGS: 255 16:31:18 -556.672421 37.5315 BFGS: 256 16:31:18 -557.851592 38.9042 BFGS: 257 16:31:18 -559.030906 40.2860 BFGS: 258 16:31:18 -560.211641 41.6734 BFGS: 259 16:31:18 -561.390772 43.0758 BFGS: 260 16:31:18 -562.570118 44.4747 BFGS: 261 16:31:18 -563.747898 45.8954 BFGS: 262 16:31:18 -564.925636 47.2806 BFGS: 263 16:31:18 -566.099658 48.6895 BFGS: 264 16:31:18 -567.270602 50.0879 BFGS: 265 16:31:18 -568.437311 51.4801 BFGS: 266 16:31:18 -569.599484 52.8679 BFGS: 267 16:31:18 -570.757858 54.2226 BFGS: 268 16:31:18 -571.907870 55.5890 BFGS: 269 16:31:18 -573.052042 56.9130 BFGS: 270 16:31:18 -574.185872 58.2358 BFGS: 271 16:31:18 -575.311703 59.5219 BFGS: 272 16:31:19 -576.425763 60.7811 BFGS: 273 16:31:19 -577.526972 62.0148 BFGS: 274 16:31:19 -578.614478 63.1917 BFGS: 275 16:31:19 -579.687036 64.3223 BFGS: 276 16:31:19 -580.745354 65.4057 BFGS: 277 16:31:19 -581.784186 66.4331 BFGS: 278 16:31:19 -582.807179 67.3865 BFGS: 279 16:31:19 -583.810771 68.2702 BFGS: 280 16:31:19 -584.793912 69.0621 BFGS: 281 16:31:19 -585.760430 69.7849 BFGS: 282 16:31:19 -586.704729 70.4138 BFGS: 283 16:31:19 -587.634339 70.9429 BFGS: 284 16:31:19 -588.537261 71.4055 BFGS: 285 16:31:19 -589.430821 71.7430 BFGS: 286 16:31:19 -590.301807 71.9802 BFGS: 287 16:31:19 -591.166593 72.1163 BFGS: 288 16:31:19 -592.014747 72.1513 BFGS: 289 16:31:19 -592.863313 72.0995 BFGS: 290 16:31:20 -593.702198 71.9886 BFGS: 291 16:31:20 -594.549625 71.8073 BFGS: 292 16:31:20 -595.391074 71.5728 BFGS: 293 16:31:20 -596.251498 71.3246 BFGS: 294 16:31:20 -597.108800 71.0731 BFGS: 295 16:31:20 -597.991532 70.8681 BFGS: 296 16:31:20 -598.867555 70.7054 BFGS: 297 16:31:20 -599.773644 70.6203 BFGS: 298 16:31:20 -600.675964 70.5686 BFGS: 299 16:31:20 -601.606000 70.6451 BFGS: 300 16:31:20 -602.530067 70.7603 BFGS: 301 16:31:20 -603.483029 70.9756 BFGS: 302 16:31:20 -604.470858 71.2024 BFGS: 303 16:31:20 -605.554333 71.5462 BFGS: 304 16:31:20 -606.759353 71.8663 BFGS: 305 16:31:20 -608.119911 72.3382 BFGS: 306 16:31:21 -609.655568 72.7782 BFGS: 307 16:31:21 -611.384390 73.3552 BFGS: 308 16:31:21 -613.320499 73.8659 BFGS: 309 16:31:21 -615.464915 74.4904 BFGS: 310 16:31:21 -617.822020 74.9868 BFGS: 311 16:31:21 -620.376325 75.5866 BFGS: 312 16:31:21 -623.119847 76.0022 BFGS: 313 16:31:21 -626.013707 76.4439 BFGS: 314 16:31:21 -629.026758 76.6529 BFGS: 315 16:31:21 -632.083310 76.8431 BFGS: 316 16:31:21 -635.102556 76.6760 BFGS: 317 16:31:21 -638.020464 76.5204 BFGS: 318 16:31:21 -640.774803 75.8676 BFGS: 319 16:31:21 -643.266632 75.2934 BFGS: 320 16:31:21 -645.381053 73.9303 BFGS: 321 16:31:21 -647.037124 73.1071 BFGS: 322 16:31:22 -648.417837 70.0869 BFGS: 323 16:31:22 -650.330086 69.0748 BFGS: 324 16:31:22 -654.462947 60.9680 BFGS: 325 16:31:22 -658.125785 53.2930 BFGS: 326 16:31:22 -659.668279 46.7302 BFGS: 327 16:31:22 -660.403638 40.6304 BFGS: 328 16:31:22 -660.548779 39.4704 BFGS: 329 16:31:22 -661.073773 36.5592 BFGS: 330 16:31:22 -661.940699 32.8880 BFGS: 331 16:31:22 -663.516912 27.0591 BFGS: 332 16:31:22 -665.699573 19.5069 BFGS: 333 16:31:22 -668.128673 19.7966 BFGS: 334 16:31:22 -669.646567 16.5635 BFGS: 335 16:31:22 -670.334782 9.4139 BFGS: 336 16:31:23 -670.618397 7.7434 BFGS: 337 16:31:23 -670.818936 5.3473 BFGS: 338 16:31:23 -670.876703 4.1167 BFGS: 339 16:31:23 -670.904322 4.2532 BFGS: 340 16:31:23 -670.910478 4.3097 BFGS: 341 16:31:23 -670.926287 4.3166 BFGS: 342 16:31:23 -670.958189 4.1141 BFGS: 343 16:31:23 -671.024231 3.3926 BFGS: 344 16:31:23 -671.108973 3.3942 BFGS: 345 16:31:23 -671.174200 2.0647 BFGS: 346 16:31:23 -671.192066 0.5974 BFGS: 347 16:31:23 -671.193619 0.0845 BFGS: 348 16:31:23 -671.193713 0.0354 BFGS: 349 16:31:23 -671.193725 0.0221 BFGS: 350 16:31:23 -671.193730 0.0029 BFGS: 351 16:31:24 -671.193730 0.0003 BFGS: 352 16:31:24 -671.193730 0.0000 BFGS: 353 16:31:24 -671.193730 0.0000 BFGS: 354 16:31:24 -671.193730 0.0000 BFGS: 355 16:31:24 -671.193730 0.0000 BFGS: 356 16:31:24 -671.193730 0.0000 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.