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 15:40:49 -286.312111 17.813400 BFGS: 1 15:40:49 -289.519856 16.453726 BFGS: 2 15:40:49 -291.777393 16.224690 BFGS: 3 15:40:49 -293.943864 15.956864 BFGS: 4 15:40:49 -296.053199 15.384034 BFGS: 5 15:40:49 -298.084062 14.867907 BFGS: 6 15:40:49 -299.998093 14.213923 BFGS: 7 15:40:49 -301.853377 13.443377 BFGS: 8 15:40:49 -303.613322 12.762085 BFGS: 9 15:40:49 -305.215039 11.870059 BFGS: 10 15:40:49 -306.715185 11.016093 BFGS: 11 15:40:49 -308.066018 10.059662 BFGS: 12 15:40:49 -309.278741 9.067426 BFGS: 13 15:40:49 -310.340123 8.008170 BFGS: 14 15:40:49 -311.248057 6.941771 BFGS: 15 15:40:49 -311.992604 5.807204 BFGS: 16 15:40:49 -312.576815 4.644589 BFGS: 17 15:40:49 -313.003418 3.490868 BFGS: 18 15:40:49 -313.285609 2.390998 BFGS: 19 15:40:49 -313.447542 1.402798 BFGS: 20 15:40:49 -313.538530 1.621282 BFGS: 21 15:40:49 -313.616199 2.663024 BFGS: 22 15:40:50 -313.707211 3.627368 BFGS: 23 15:40:50 -313.801855 4.616680 BFGS: 24 15:40:50 -313.939090 5.378015 BFGS: 25 15:40:50 -314.147713 6.989076 BFGS: 26 15:40:50 -314.353088 8.652128 BFGS: 27 15:40:50 -314.549717 10.387382 BFGS: 28 15:40:50 -314.731145 12.209275 BFGS: 29 15:40:50 -314.890844 14.096390 BFGS: 30 15:40:50 -315.020223 17.205262 BFGS: 31 15:40:50 -315.113025 21.605697 BFGS: 32 15:40:50 -315.174827 26.225029 BFGS: 33 15:40:50 -315.225941 29.036705 BFGS: 34 15:40:50 -315.351736 32.677733 BFGS: 35 15:40:50 -315.553090 35.953037 BFGS: 36 15:40:50 -315.747133 36.622591 BFGS: 37 15:40:50 -315.950145 36.891775 BFGS: 38 15:40:50 -316.168660 37.218496 BFGS: 39 15:40:50 -316.400063 37.649052 BFGS: 40 15:40:51 -316.637686 38.127878 BFGS: 41 15:40:51 -316.879408 38.627672 BFGS: 42 15:40:51 -317.122016 39.119867 BFGS: 43 15:40:51 -317.365316 39.596862 BFGS: 44 15:40:51 -317.609339 40.054187 BFGS: 45 15:40:51 -317.854555 40.494605 BFGS: 46 15:40:51 -318.100060 40.909666 BFGS: 47 15:40:51 -318.346995 41.323167 BFGS: 48 15:40:51 -318.595227 41.725946 BFGS: 49 15:40:51 -318.845401 42.121664 BFGS: 50 15:40:51 -319.097499 42.533366 BFGS: 51 15:40:51 -319.351374 42.914984 BFGS: 52 15:40:51 -319.607887 43.293697 BFGS: 53 15:40:51 -319.867882 43.723961 BFGS: 54 15:40:51 -320.130260 44.099488 BFGS: 55 15:40:51 -320.396180 44.482384 BFGS: 56 15:40:51 -320.665950 44.867836 BFGS: 57 15:40:51 -320.940976 45.384237 BFGS: 58 15:40:51 -321.218466 45.763971 BFGS: 59 15:40:51 -321.502737 46.166221 BFGS: 60 15:40:51 -321.788049 46.539274 BFGS: 61 15:40:51 -322.078681 46.946217 BFGS: 62 15:40:52 -322.374432 47.358539 BFGS: 63 15:40:52 -322.675871 47.779933 BFGS: 64 15:40:52 -322.982614 48.247659 BFGS: 65 15:40:52 -323.294467 48.681703 BFGS: 66 15:40:52 -323.612428 49.124888 BFGS: 67 15:40:52 -323.935535 49.606811 BFGS: 68 15:40:52 -324.254719 50.186240 BFGS: 69 15:40:52 -324.586790 50.644137 BFGS: 70 15:40:52 -324.923021 51.091546 BFGS: 71 15:40:52 -325.270099 51.287959 BFGS: 72 15:40:52 -325.619116 51.709870 BFGS: 73 15:40:52 -325.967967 52.159791 BFGS: 74 15:40:52 -326.320614 52.610747 BFGS: 75 15:40:52 -326.681530 53.046108 BFGS: 76 15:40:52 -327.053334 53.460232 BFGS: 77 15:40:52 -327.435404 53.852396 BFGS: 78 15:40:52 -327.829027 54.226057 BFGS: 79 15:40:53 -328.235675 54.581335 BFGS: 80 15:40:53 -328.656712 54.919646 BFGS: 81 15:40:53 -329.094016 55.236389 BFGS: 82 15:40:53 -329.551335 55.543442 BFGS: 83 15:40:53 -330.027218 55.847240 BFGS: 84 15:40:53 -330.525094 56.126236 BFGS: 85 15:40:53 -331.042929 56.405835 BFGS: 86 15:40:53 -331.584313 56.680608 BFGS: 87 15:40:53 -332.148221 56.943024 BFGS: 88 15:40:53 -332.736261 57.193457 BFGS: 89 15:40:53 -333.348030 57.461249 BFGS: 90 15:40:53 -333.985714 57.703129 BFGS: 91 15:40:53 -334.648668 57.933597 BFGS: 92 15:40:53 -335.337253 58.154441 BFGS: 93 15:40:53 -336.051912 58.365567 BFGS: 94 15:40:53 -336.793041 58.566546 BFGS: 95 15:40:53 -337.561092 58.746174 BFGS: 96 15:40:53 -338.355835 58.935349 BFGS: 97 15:40:53 -339.178480 59.104191 BFGS: 98 15:40:53 -340.030862 59.259467 BFGS: 99 15:40:53 -340.911339 59.409428 BFGS: 100 15:40:53 -341.819960 59.538437 BFGS: 101 15:40:53 -342.755848 59.651937 BFGS: 102 15:40:54 -343.719220 59.735723 BFGS: 103 15:40:54 -344.713248 59.811788 BFGS: 104 15:40:54 -345.741368 59.790011 BFGS: 105 15:40:54 -346.786037 59.856135 BFGS: 106 15:40:54 -347.858196 59.874614 BFGS: 107 15:40:54 -348.956865 59.883832 BFGS: 108 15:40:54 -350.081780 59.873829 BFGS: 109 15:40:54 -351.232307 59.803486 BFGS: 110 15:40:54 -352.405222 59.713828 BFGS: 111 15:40:54 -353.600611 59.582434 BFGS: 112 15:40:54 -354.817468 59.407333 BFGS: 113 15:40:54 -356.055660 59.181704 BFGS: 114 15:40:54 -357.315693 58.896299 BFGS: 115 15:40:54 -358.599180 58.538440 BFGS: 116 15:40:54 -359.910465 58.089510 BFGS: 117 15:40:54 -361.256431 57.524872 BFGS: 118 15:40:54 -362.652313 56.813721 BFGS: 119 15:40:54 -364.133635 55.840214 BFGS: 120 15:40:54 -365.754830 54.470811 BFGS: 121 15:40:54 -367.604152 53.221198 BFGS: 122 15:40:54 -369.714600 52.262680 BFGS: 123 15:40:54 -372.012270 51.038508 BFGS: 124 15:40:54 -374.324405 49.569707 BFGS: 125 15:40:54 -376.237867 48.121720 BFGS: 126 15:40:55 -378.330115 46.241935 BFGS: 127 15:40:55 -379.943200 44.522304 BFGS: 128 15:40:55 -381.696702 42.337231 BFGS: 129 15:40:55 -383.161908 40.144757 BFGS: 130 15:40:55 -384.667904 37.489331 BFGS: 131 15:40:55 -385.954173 34.696591 BFGS: 132 15:40:55 -387.212251 31.386877 BFGS: 133 15:40:55 -388.233074 27.894791 BFGS: 134 15:40:55 -389.180247 23.719169 BFGS: 135 15:40:55 -389.835959 20.777141 BFGS: 136 15:40:55 -390.317201 16.341169 BFGS: 137 15:40:55 -390.541409 14.942930 BFGS: 138 15:40:55 -390.596405 10.295142 BFGS: 139 15:40:55 -390.637305 11.211762 BFGS: 140 15:40:55 -390.777145 12.859689 BFGS: 141 15:40:55 -391.079024 14.544534 BFGS: 142 15:40:55 -391.363687 15.544020 BFGS: 143 15:40:55 -391.645543 16.275384 BFGS: 144 15:40:55 -391.930340 16.946657 BFGS: 145 15:40:55 -392.242979 17.418776 BFGS: 146 15:40:55 -392.603266 17.677300 BFGS: 147 15:40:55 -393.014453 17.696499 BFGS: 148 15:40:55 -393.469788 17.595162 BFGS: 149 15:40:55 -393.971950 17.381007 BFGS: 150 15:40:56 -394.523359 17.075116 BFGS: 151 15:40:56 -395.127585 16.694321 BFGS: 152 15:40:56 -395.789795 16.252678 BFGS: 153 15:40:56 -396.517202 15.762672 BFGS: 154 15:40:56 -397.319629 15.236719 BFGS: 155 15:40:56 -398.210186 14.688788 BFGS: 156 15:40:56 -399.206078 14.900821 BFGS: 157 15:40:56 -400.329385 15.641278 BFGS: 158 15:40:56 -401.608517 16.455567 BFGS: 159 15:40:56 -403.077981 17.342114 BFGS: 160 15:40:56 -404.770435 18.315018 BFGS: 161 15:40:56 -406.721135 19.318475 BFGS: 162 15:40:56 -408.951416 20.361618 BFGS: 163 15:40:56 -411.438027 21.336466 BFGS: 164 15:40:56 -414.027558 22.134163 BFGS: 165 15:40:56 -416.078133 22.539298 BFGS: 166 15:40:56 -417.615603 22.711843 BFGS: 167 15:40:56 -418.937083 22.798895 BFGS: 168 15:40:56 -420.160539 22.854866 BFGS: 169 15:40:56 -421.332719 22.940646 BFGS: 170 15:40:56 -422.477122 22.962279 BFGS: 171 15:40:56 -423.604167 22.978364 BFGS: 172 15:40:57 -424.718025 22.991980 BFGS: 173 15:40:57 -425.822728 23.004405 BFGS: 174 15:40:57 -426.920980 23.016605 BFGS: 175 15:40:57 -428.014715 23.029231 BFGS: 176 15:40:57 -429.105341 23.042689 BFGS: 177 15:40:57 -430.193901 23.057155 BFGS: 178 15:40:57 -431.281167 23.072524 BFGS: 179 15:40:57 -432.367713 23.088207 BFGS: 180 15:40:57 -433.454183 23.101817 BFGS: 181 15:40:57 -434.538982 23.117437 BFGS: 182 15:40:57 -435.623910 23.134616 BFGS: 183 15:40:57 -436.708972 23.170865 BFGS: 184 15:40:57 -437.796381 23.191550 BFGS: 185 15:40:57 -438.882046 23.218857 BFGS: 186 15:40:58 -439.970535 23.248015 BFGS: 187 15:40:58 -441.060425 23.384260 BFGS: 188 15:40:58 -442.164002 23.411861 BFGS: 189 15:40:58 -443.255474 23.469095 BFGS: 190 15:40:58 -444.369506 23.501191 BFGS: 191 15:40:58 -445.444131 23.612657 BFGS: 192 15:40:58 -446.499260 23.757067 BFGS: 193 15:40:58 -447.600610 23.875818 BFGS: 194 15:40:59 -448.721420 23.951791 BFGS: 195 15:40:59 -449.853595 24.064656 BFGS: 196 15:40:59 -450.995538 24.156907 BFGS: 197 15:40:59 -452.146002 24.283263 BFGS: 198 15:40:59 -453.307318 24.393910 BFGS: 199 15:40:59 -454.478228 24.515949 BFGS: 200 15:40:59 -455.660815 24.658840 BFGS: 201 15:40:59 -456.857621 24.803308 BFGS: 202 15:40:59 -458.068202 24.961634 BFGS: 203 15:40:59 -459.294666 25.133526 BFGS: 204 15:40:59 -460.538917 25.318285 BFGS: 205 15:40:59 -461.804882 25.556998 BFGS: 206 15:41:00 -463.092765 25.776603 BFGS: 207 15:41:00 -464.405427 26.014410 BFGS: 208 15:41:00 -465.744463 26.270164 BFGS: 209 15:41:00 -467.113192 26.545886 BFGS: 210 15:41:00 -468.514823 26.842711 BFGS: 211 15:41:00 -469.954743 27.683535 BFGS: 212 15:41:00 -471.438443 29.047202 BFGS: 213 15:41:00 -472.967578 30.421655 BFGS: 214 15:41:00 -474.548787 31.794744 BFGS: 215 15:41:00 -476.189373 33.172940 BFGS: 216 15:41:01 -477.898685 34.536429 BFGS: 217 15:41:01 -479.686660 35.888388 BFGS: 218 15:41:01 -481.564777 37.210857 BFGS: 219 15:41:01 -483.552514 38.485418 BFGS: 220 15:41:01 -485.663019 39.683388 BFGS: 221 15:41:01 -487.925133 40.788949 BFGS: 222 15:41:01 -490.370029 41.760605 BFGS: 223 15:41:01 -493.035993 42.504261 BFGS: 224 15:41:01 -495.969168 42.950180 BFGS: 225 15:41:01 -499.222270 42.974707 BFGS: 226 15:41:01 -502.849685 42.414960 BFGS: 227 15:41:01 -506.894283 41.018264 BFGS: 228 15:41:01 -511.389488 38.477718 BFGS: 229 15:41:01 -516.320044 34.341803 BFGS: 230 15:41:02 -521.331341 32.875448 BFGS: 231 15:41:02 -525.511214 30.571133 BFGS: 232 15:41:02 -528.544452 27.911658 BFGS: 233 15:41:02 -530.591477 25.557479 BFGS: 234 15:41:02 -532.108224 23.751435 BFGS: 235 15:41:02 -533.393217 22.466467 BFGS: 236 15:41:02 -534.584021 21.600883 BFGS: 237 15:41:02 -535.738240 22.083430 BFGS: 238 15:41:02 -536.879837 22.557237 BFGS: 239 15:41:02 -538.017096 23.014800 BFGS: 240 15:41:02 -539.155162 23.461547 BFGS: 241 15:41:02 -540.296359 23.931215 BFGS: 242 15:41:02 -541.441269 24.406151 BFGS: 243 15:41:03 -542.590225 24.896299 BFGS: 244 15:41:03 -543.743030 25.406754 BFGS: 245 15:41:03 -544.899260 25.940859 BFGS: 246 15:41:03 -546.058351 26.500953 BFGS: 247 15:41:03 -547.219753 27.741335 BFGS: 248 15:41:03 -548.383050 29.044070 BFGS: 249 15:41:03 -549.550718 30.366520 BFGS: 250 15:41:03 -550.728420 31.672020 BFGS: 251 15:41:04 -551.901004 33.029011 BFGS: 252 15:41:04 -553.078107 34.376724 BFGS: 253 15:41:04 -554.255348 35.771479 BFGS: 254 15:41:04 -555.434741 37.158842 BFGS: 255 15:41:04 -556.614955 38.556911 BFGS: 256 15:41:04 -557.796119 39.963657 BFGS: 257 15:41:04 -558.977821 41.378349 BFGS: 258 15:41:04 -560.160686 42.798099 BFGS: 259 15:41:04 -561.343265 44.231565 BFGS: 260 15:41:04 -562.526000 45.667833 BFGS: 261 15:41:04 -563.708932 47.086945 BFGS: 262 15:41:04 -564.890090 48.523070 BFGS: 263 15:41:05 -566.068928 49.964103 BFGS: 264 15:41:05 -567.244999 51.389329 BFGS: 265 15:41:05 -568.417338 52.808937 BFGS: 266 15:41:05 -569.585947 54.223751 BFGS: 267 15:41:05 -570.750468 55.603658 BFGS: 268 15:41:05 -571.907060 56.998644 BFGS: 269 15:41:05 -573.057152 58.359536 BFGS: 270 15:41:05 -574.199895 59.689182 BFGS: 271 15:41:05 -575.330330 61.012737 BFGS: 272 15:41:05 -576.451276 62.296515 BFGS: 273 15:41:05 -577.557543 63.558818 BFGS: 274 15:41:06 -578.650651 64.760033 BFGS: 275 15:41:06 -579.727116 65.917291 BFGS: 276 15:41:06 -580.788956 67.026218 BFGS: 277 15:41:06 -581.829275 68.077957 BFGS: 278 15:41:06 -582.852094 69.056336 BFGS: 279 15:41:06 -583.853384 69.952958 BFGS: 280 15:41:06 -584.831616 70.779618 BFGS: 281 15:41:06 -585.791567 71.495323 BFGS: 282 15:41:06 -586.725383 72.140309 BFGS: 283 15:41:06 -587.638810 72.699348 BFGS: 284 15:41:06 -588.526174 73.158766 BFGS: 285 15:41:06 -589.397300 73.492904 BFGS: 286 15:41:07 -590.245977 73.711888 BFGS: 287 15:41:07 -591.082682 73.825460 BFGS: 288 15:41:07 -591.904270 73.817016 BFGS: 289 15:41:07 -592.722628 73.716131 BFGS: 290 15:41:07 -593.535554 73.507545 BFGS: 291 15:41:07 -594.358731 73.265668 BFGS: 292 15:41:07 -595.181418 72.935199 BFGS: 293 15:41:07 -596.027678 72.580568 BFGS: 294 15:41:07 -596.881051 72.200839 BFGS: 295 15:41:07 -597.766212 71.879637 BFGS: 296 15:41:07 -598.655135 71.574283 BFGS: 297 15:41:07 -599.579825 71.369734 BFGS: 298 15:41:07 -600.509419 71.171478 BFGS: 299 15:41:07 -601.470083 71.131656 BFGS: 300 15:41:08 -602.428177 71.108548 BFGS: 301 15:41:08 -603.416653 71.219960 BFGS: 302 15:41:08 -604.454717 71.311535 BFGS: 303 15:41:08 -605.599534 71.555403 BFGS: 304 15:41:08 -606.882117 71.770206 BFGS: 305 15:41:08 -608.328323 72.146694 BFGS: 306 15:41:08 -609.962794 72.498625 BFGS: 307 15:41:08 -611.796651 72.982290 BFGS: 308 15:41:08 -613.847900 73.414534 BFGS: 309 15:41:08 -616.111686 73.946991 BFGS: 310 15:41:08 -618.594706 74.368614 BFGS: 311 15:41:09 -621.275791 74.870125 BFGS: 312 15:41:09 -624.149692 75.208854 BFGS: 313 15:41:09 -627.165432 75.584013 BFGS: 314 15:41:09 -630.299329 75.694057 BFGS: 315 15:41:09 -633.456705 75.807793 BFGS: 316 15:41:09 -636.568250 75.561231 BFGS: 317 15:41:09 -639.554287 75.316102 BFGS: 318 15:41:09 -642.362854 74.624611 BFGS: 319 15:41:09 -644.871040 73.941614 BFGS: 320 15:41:09 -646.983720 72.692239 BFGS: 321 15:41:09 -648.610997 71.708275 BFGS: 322 15:41:10 -650.014432 69.510656 BFGS: 323 15:41:10 -652.211311 67.149852 BFGS: 324 15:41:10 -656.299294 58.523468 BFGS: 325 15:41:10 -659.731206 50.571499 BFGS: 326 15:41:10 -660.944275 43.450879 BFGS: 327 15:41:10 -661.406980 39.595751 BFGS: 328 15:41:10 -661.539066 38.546276 BFGS: 329 15:41:10 -662.020889 36.517227 BFGS: 330 15:41:10 -662.791597 34.128388 BFGS: 331 15:41:10 -664.146722 30.297751 BFGS: 332 15:41:10 -666.231561 23.461214 BFGS: 333 15:41:10 -668.436818 21.522995 BFGS: 334 15:41:11 -669.711343 15.094623 BFGS: 335 15:41:11 -670.279560 11.110107 BFGS: 336 15:41:11 -670.664861 8.148799 BFGS: 337 15:41:11 -670.822778 6.031884 BFGS: 338 15:41:11 -670.916011 3.976689 BFGS: 339 15:41:11 -670.927453 4.151048 BFGS: 340 15:41:11 -670.933506 4.191753 BFGS: 341 15:41:11 -670.950703 4.156209 BFGS: 342 15:41:11 -670.986814 3.846169 BFGS: 343 15:41:11 -671.050352 3.008617 BFGS: 344 15:41:12 -671.134132 2.436531 BFGS: 345 15:41:12 -671.182065 1.273310 BFGS: 346 15:41:12 -671.193023 0.260832 BFGS: 347 15:41:12 -671.193656 0.074037 BFGS: 348 15:41:13 -671.193723 0.042030 BFGS: 349 15:41:13 -671.193730 0.002843 BFGS: 350 15:41:13 -671.193730 0.000463 BFGS: 351 15:41:13 -671.193730 0.000018 BFGS: 352 15:41:13 -671.193730 0.000002 BFGS: 353 15:41:13 -671.193730 0.000000 BFGS: 354 15:41:13 -671.193730 0.000000 Minimization converged after 354 steps. Maximum force component: 1.0075355081110796e-08 eV/Angstrom Maximum stress component: 9.028130071296055e-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 0.00000000e+00] [8.67208976e-01 8.67208976e-01 9.75014697e-32] [8.67208976e-01 1.32791024e-01 0.00000000e+00] [1.32791024e-01 8.67208976e-01 7.67768394e-32] [6.32791024e-01 6.32791024e-01 0.00000000e+00] [3.67208976e-01 3.67208976e-01 9.74921869e-32] [3.67208976e-01 6.32791024e-01 0.00000000e+00] [6.32791024e-01 3.67208976e-01 7.69928111e-32] [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([[5.416176895249453, 7.698045588759126e-36, 0.0], [-3.042463965188609e-35, 5.416176895235188, 0.0], [0.0, 0.0, 1.4698160699267162]]) forces = [[-3.56309598e-10 1.00753551e-08 1.15948044e-30] [ 3.56309598e-10 -1.00753551e-08 -1.15948044e-30] [ 3.56309598e-10 1.00753551e-08 5.79740218e-31] [-3.56309598e-10 -1.00753551e-08 -1.15948044e-30] [-3.56309598e-10 1.00753551e-08 1.15948044e-30] [ 3.56309598e-10 -1.00753551e-08 -1.15948044e-30] [ 3.56309598e-10 1.00753551e-08 0.00000000e+00] [-3.56309598e-10 -1.00753551e-08 -1.37688302e-30] [-3.61085754e-09 -4.07582178e-09 -1.15948044e-30] [ 3.61085754e-09 4.07582178e-09 1.15948044e-30] [ 3.61085754e-09 -4.07582178e-09 -1.37688302e-30] [-3.61085754e-09 4.07582178e-09 5.79740218e-31] [-3.61085754e-09 -4.07582178e-09 -1.15948044e-30] [ 3.61085754e-09 4.07582178e-09 1.15948044e-30] [ 3.61085754e-09 -4.07582178e-09 -1.15948044e-30] [-3.61085754e-09 4.07582178e-09 5.79740218e-31]] stress = [ 1.69037828e-10 -9.02813007e-10 -1.28152259e-10 0.00000000e+00 0.00000000e+00 6.02097680e-45] energy per atom = -41.94960814793158 =============================================== 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.