element(s): ['B', 'C'] AFLOW prototype label: A4B_hR15_166_2h_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.644043', '2.144954', '0.11019118', '0.69353234', '0.1914352', '0.50606926', '0.82964171'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'C'] representative atom coordinates = [[0.16736571 0.83263429 0.52616663] [0.89214252 0.10785748 0.61392674] [0. 0. 0. ] [0. 0. 0.11019118]] spacegroup = 166 cell = [[5.644, 0, 0], [-2.822, 4.8878473789594, 0], [0, 0, 12.1062]] ========================================= Step Time Energy fmax BFGS: 0 15:38:04 -105.507176 4.024244 BFGS: 1 15:38:04 -106.872967 2.483126 BFGS: 2 15:38:04 -107.389760 3.850509 BFGS: 3 15:38:04 -107.662479 12.775043 BFGS: 4 15:38:04 -105.773511 6.210956 BFGS: 5 15:38:04 -107.375025 5.294301 BFGS: 6 15:38:04 -111.042657 10.431590 BFGS: 7 15:38:04 -112.874182 15.210872 BFGS: 8 15:38:04 -113.551703 11.963341 BFGS: 9 15:38:04 -115.102861 5.881686 BFGS: 10 15:38:04 -116.819766 4.558775 BFGS: 11 15:38:04 -118.518949 3.203720 BFGS: 12 15:38:04 -120.199124 2.483122 BFGS: 13 15:38:04 -121.639057 1.907621 BFGS: 14 15:38:04 -122.062008 2.987353 BFGS: 15 15:38:04 -122.851601 7.445432 BFGS: 16 15:38:04 -123.484033 6.872188 BFGS: 17 15:38:04 -123.841810 9.992121 BFGS: 18 15:38:04 -125.753045 5.454515 BFGS: 19 15:38:04 -125.278034 19.664039 BFGS: 20 15:38:04 -126.109820 21.532104 BFGS: 21 15:38:04 -126.900803 4.949584 BFGS: 22 15:38:04 -127.225275 2.804228 BFGS: 23 15:38:04 -127.506654 2.884034 BFGS: 24 15:38:04 -127.762683 1.987983 BFGS: 25 15:38:04 -127.994672 1.975328 BFGS: 26 15:38:04 -128.204841 2.568424 BFGS: 27 15:38:04 -128.395907 3.099760 BFGS: 28 15:38:04 -128.570851 3.551595 BFGS: 29 15:38:04 -128.732809 3.914956 BFGS: 30 15:38:04 -128.884913 4.186615 BFGS: 31 15:38:04 -129.030115 4.367772 BFGS: 32 15:38:04 -129.171027 4.463002 BFGS: 33 15:38:04 -129.309792 4.479237 BFGS: 34 15:38:04 -129.448045 4.424865 BFGS: 35 15:38:04 -129.586923 4.309025 BFGS: 36 15:38:04 -129.727134 4.141127 BFGS: 37 15:38:04 -129.869046 3.930585 BFGS: 38 15:38:05 -130.012773 3.686729 BFGS: 39 15:38:05 -130.158255 3.418887 BFGS: 40 15:38:05 -130.305326 3.136667 BFGS: 41 15:38:05 -130.453757 2.850482 BFGS: 42 15:38:05 -130.603294 2.572393 BFGS: 43 15:38:05 -130.753681 2.317278 BFGS: 44 15:38:05 -130.904672 2.103961 BFGS: 45 15:38:05 -131.056043 1.955038 BFGS: 46 15:38:05 -131.207596 2.483484 BFGS: 47 15:38:05 -131.359156 3.136986 BFGS: 48 15:38:05 -131.510578 3.794772 BFGS: 49 15:38:05 -131.661739 4.454709 BFGS: 50 15:38:05 -131.812540 5.115198 BFGS: 51 15:38:05 -131.962903 5.774967 BFGS: 52 15:38:05 -132.112769 6.432949 BFGS: 53 15:38:05 -132.262095 7.088192 BFGS: 54 15:38:05 -132.410858 7.739807 BFGS: 55 15:38:05 -132.559049 8.386913 BFGS: 56 15:38:05 -132.706673 9.028607 BFGS: 57 15:38:05 -132.853752 9.663927 BFGS: 58 15:38:05 -133.000325 10.291834 BFGS: 59 15:38:05 -133.146445 10.911179 BFGS: 60 15:38:05 -133.292186 11.520690 BFGS: 61 15:38:05 -133.437643 12.118948 BFGS: 62 15:38:05 -133.582935 12.704369 BFGS: 63 15:38:05 -133.728210 13.275186 BFGS: 64 15:38:05 -133.873648 13.829433 BFGS: 65 15:38:05 -134.019470 14.364932 BFGS: 66 15:38:05 -134.165942 14.879276 BFGS: 67 15:38:05 -134.313386 15.369827 BFGS: 68 15:38:05 -134.462188 15.833714 BFGS: 69 15:38:05 -134.612805 16.267834 BFGS: 70 15:38:05 -134.765779 16.668875 BFGS: 71 15:38:05 -134.921747 17.033345 BFGS: 72 15:38:05 -135.081442 17.357618 BFGS: 73 15:38:05 -135.245703 17.638006 BFGS: 74 15:38:05 -135.415477 17.870853 BFGS: 75 15:38:05 -135.591806 18.052652 BFGS: 76 15:38:05 -135.775820 18.180180 BFGS: 77 15:38:05 -135.968710 18.250618 BFGS: 78 15:38:05 -136.171695 18.261618 BFGS: 79 15:38:05 -136.385971 18.211261 BFGS: 80 15:38:05 -136.612642 18.097888 BFGS: 81 15:38:05 -136.852624 17.919843 BFGS: 82 15:38:05 -137.106510 17.675310 BFGS: 83 15:38:06 -137.374396 17.362571 BFGS: 84 15:38:06 -137.655667 16.981032 BFGS: 85 15:38:06 -137.948789 16.533292 BFGS: 86 15:38:06 -138.251188 16.027681 BFGS: 87 15:38:06 -138.559353 15.481025 BFGS: 88 15:38:06 -138.869280 14.915323 BFGS: 89 15:38:06 -139.177050 14.374259 BFGS: 90 15:38:06 -139.480211 13.796318 BFGS: 91 15:38:06 -139.773130 13.882930 BFGS: 92 15:38:06 -140.076873 10.183475 BFGS: 93 15:38:06 -140.350920 12.729855 BFGS: 94 15:38:06 -140.625949 14.453655 BFGS: 95 15:38:06 -140.936185 16.870858 BFGS: 96 15:38:06 -140.284518 3.792331 BFGS: 97 15:38:06 -141.335623 7.251412 BFGS: 98 15:38:06 -144.097679 40.723106 BFGS: 99 15:38:06 -144.038986 45.562710 BFGS: 100 15:38:06 -144.891565 24.363468 BFGS: 101 15:38:06 -145.052483 4.354920 BFGS: 102 15:38:06 -145.108104 2.145537 BFGS: 103 15:38:06 -145.185511 2.218451 BFGS: 104 15:38:06 -145.305093 2.866000 BFGS: 105 15:38:06 -145.313521 1.403046 BFGS: 106 15:38:06 -145.316920 0.718142 BFGS: 107 15:38:06 -145.334775 1.877093 BFGS: 108 15:38:06 -145.350935 2.706277 BFGS: 109 15:38:06 -145.367074 2.845803 BFGS: 110 15:38:06 -145.382848 2.617377 BFGS: 111 15:38:06 -145.397964 2.225377 BFGS: 112 15:38:06 -145.412415 1.782220 BFGS: 113 15:38:06 -145.426391 1.344395 BFGS: 114 15:38:06 -145.440154 0.941783 BFGS: 115 15:38:06 -145.453953 0.600425 BFGS: 116 15:38:06 -145.467995 0.452556 BFGS: 117 15:38:06 -145.482425 0.763150 BFGS: 118 15:38:06 -145.497336 1.026556 BFGS: 119 15:38:06 -145.512773 1.244329 BFGS: 120 15:38:06 -145.528742 1.418969 BFGS: 121 15:38:06 -145.545218 1.553029 BFGS: 122 15:38:06 -145.562149 1.649047 BFGS: 123 15:38:06 -145.579462 1.709611 BFGS: 124 15:38:06 -145.597062 1.737445 BFGS: 125 15:38:06 -145.614835 1.735457 BFGS: 126 15:38:06 -145.632656 1.706735 BFGS: 127 15:38:06 -145.650384 1.654497 BFGS: 128 15:38:06 -145.667871 1.582016 BFGS: 129 15:38:06 -145.684963 1.492517 BFGS: 130 15:38:06 -145.701505 1.389092 BFGS: 131 15:38:07 -145.717342 1.274625 BFGS: 132 15:38:07 -145.732328 1.151751 BFGS: 133 15:38:07 -145.746319 1.022845 BFGS: 134 15:38:07 -145.759182 0.890053 BFGS: 135 15:38:07 -145.770791 0.755358 BFGS: 136 15:38:07 -145.781027 0.620728 BFGS: 137 15:38:07 -145.789779 0.488392 BFGS: 138 15:38:07 -145.796940 0.361531 BFGS: 139 15:38:07 -145.802405 0.246365 BFGS: 140 15:38:07 -145.806067 0.188769 BFGS: 141 15:38:07 -145.807813 0.235576 BFGS: 142 15:38:07 -145.808099 0.240586 BFGS: 143 15:38:07 -145.808497 0.391486 BFGS: 144 15:38:07 -145.808686 0.353938 BFGS: 145 15:38:07 -145.809018 0.506865 BFGS: 146 15:38:07 -145.809225 0.496691 BFGS: 147 15:38:07 -145.809329 0.268030 BFGS: 148 15:38:07 -145.809385 0.240345 BFGS: 149 15:38:07 -145.809402 0.215894 BFGS: 150 15:38:07 -145.809415 0.197657 BFGS: 151 15:38:07 -145.809421 0.189959 BFGS: 152 15:38:07 -145.809429 0.257080 BFGS: 153 15:38:07 -145.809432 0.269705 BFGS: 154 15:38:07 -145.809460 0.366947 BFGS: 155 15:38:07 -145.809513 0.482907 BFGS: 156 15:38:07 -145.809675 0.707480 BFGS: 157 15:38:07 -145.810075 1.059120 BFGS: 158 15:38:07 -145.811144 1.651235 BFGS: 159 15:38:07 -145.813898 2.618404 BFGS: 160 15:38:07 -145.821015 4.189997 BFGS: 161 15:38:07 -145.832018 5.392628 BFGS: 162 15:38:07 -145.841988 5.917620 BFGS: 163 15:38:07 -145.852118 6.202744 BFGS: 164 15:38:07 -145.862436 6.354365 BFGS: 165 15:38:07 -145.872917 6.423192 BFGS: 166 15:38:07 -145.883503 6.432318 BFGS: 167 15:38:07 -145.894174 6.400974 BFGS: 168 15:38:07 -145.904870 6.334955 BFGS: 169 15:38:07 -145.915606 6.249700 BFGS: 170 15:38:07 -145.926282 6.136392 BFGS: 171 15:38:07 -145.937025 6.029099 BFGS: 172 15:38:07 -145.947506 5.864310 BFGS: 173 15:38:07 -145.958445 5.811039 BFGS: 174 15:38:07 -145.968153 5.470834 BFGS: 175 15:38:07 -145.979539 5.561907 BFGS: 176 15:38:07 -145.989265 5.240444 BFGS: 177 15:38:07 -145.999710 5.141670 BFGS: 178 15:38:08 -146.009653 4.932388 BFGS: 179 15:38:08 -146.019725 4.799014 BFGS: 180 15:38:08 -146.029518 4.620385 BFGS: 181 15:38:08 -146.039327 4.497406 BFGS: 182 15:38:08 -146.048847 4.329566 BFGS: 183 15:38:08 -146.058399 4.239339 BFGS: 184 15:38:08 -146.067524 4.051305 BFGS: 185 15:38:08 -146.076900 4.057257 BFGS: 186 15:38:08 -146.085364 3.737095 BFGS: 187 15:38:08 -146.094750 3.980209 BFGS: 188 15:38:08 -146.102718 3.601467 BFGS: 189 15:38:08 -146.111307 3.689221 BFGS: 190 15:38:08 -146.119179 3.492924 BFGS: 191 15:38:08 -146.127136 3.492468 BFGS: 192 15:38:08 -146.134648 3.352113 BFGS: 193 15:38:08 -146.142122 3.352870 BFGS: 194 15:38:08 -146.149173 3.213624 BFGS: 195 15:38:08 -146.156210 3.260723 BFGS: 196 15:38:08 -146.162729 3.065220 BFGS: 197 15:38:08 -146.169388 3.236651 BFGS: 198 15:38:08 -146.175327 2.927617 BFGS: 199 15:38:08 -146.181534 3.180353 BFGS: 200 15:38:08 -146.187061 2.929165 BFGS: 201 15:38:08 -146.192650 3.059215 BFGS: 202 15:38:08 -146.197794 2.908233 BFGS: 203 15:38:08 -146.202857 2.981154 BFGS: 204 15:38:08 -146.207568 2.861318 BFGS: 205 15:38:08 -146.212163 2.934196 BFGS: 206 15:38:08 -146.216426 2.801851 BFGS: 207 15:38:08 -146.220590 2.917451 BFGS: 208 15:38:08 -146.224403 2.729469 BFGS: 209 15:38:08 -146.228162 2.932401 BFGS: 210 15:38:08 -146.231546 2.680981 BFGS: 211 15:38:08 -146.234893 2.916891 BFGS: 212 15:38:08 -146.237912 2.703513 BFGS: 213 15:38:08 -146.240857 2.866859 BFGS: 214 15:38:08 -146.243563 2.717293 BFGS: 215 15:38:08 -146.246181 2.833504 BFGS: 216 15:38:08 -146.248625 2.704917 BFGS: 217 15:38:08 -146.251007 2.818595 BFGS: 218 15:38:08 -146.253273 2.671341 BFGS: 219 15:38:08 -146.255539 2.825389 BFGS: 220 15:38:08 -146.257760 2.621264 BFGS: 221 15:38:08 -146.260083 2.859504 BFGS: 222 15:38:08 -146.262472 2.597478 BFGS: 223 15:38:08 -146.265123 2.892345 BFGS: 224 15:38:08 -146.268065 2.654747 BFGS: 225 15:38:08 -146.271579 2.933203 BFGS: 226 15:38:08 -146.275847 2.757611 BFGS: 227 15:38:08 -146.281363 3.086551 BFGS: 228 15:38:08 -146.288758 2.977402 BFGS: 229 15:38:08 -146.298357 3.485366 BFGS: 230 15:38:08 -146.310431 3.284304 BFGS: 231 15:38:08 -146.324270 3.749236 BFGS: 232 15:38:08 -146.342836 2.918105 BFGS: 233 15:38:08 -146.359164 4.732777 BFGS: 234 15:38:08 -146.374383 3.742589 BFGS: 235 15:38:08 -146.386301 3.996462 BFGS: 236 15:38:08 -146.395939 3.148926 BFGS: 237 15:38:08 -146.404781 3.539607 BFGS: 238 15:38:08 -146.412430 2.863851 BFGS: 239 15:38:08 -146.419534 3.077323 BFGS: 240 15:38:08 -146.425954 2.628454 BFGS: 241 15:38:08 -146.431845 2.699852 BFGS: 242 15:38:08 -146.437293 2.413337 BFGS: 243 15:38:08 -146.442226 2.378424 BFGS: 244 15:38:08 -146.446823 2.228979 BFGS: 245 15:38:08 -146.450903 2.027277 BFGS: 246 15:38:08 -146.454770 2.332792 BFGS: 247 15:38:08 -146.457878 1.283903 BFGS: 248 15:38:08 -146.460915 2.288277 BFGS: 249 15:38:08 -146.463490 2.009143 BFGS: 250 15:38:08 -146.465785 2.079643 BFGS: 251 15:38:08 -146.468201 1.734892 BFGS: 252 15:38:09 -146.469859 2.431428 BFGS: 253 15:38:09 -146.471155 1.500442 BFGS: 254 15:38:09 -146.473302 2.024950 BFGS: 255 15:38:09 -146.475635 2.196352 BFGS: 256 15:38:09 -146.477124 1.712311 BFGS: 257 15:38:09 -146.478383 1.690843 BFGS: 258 15:38:09 -146.479487 1.315045 BFGS: 259 15:38:09 -146.480388 1.069584 BFGS: 260 15:38:09 -146.481092 0.697325 BFGS: 261 15:38:09 -146.481570 0.385742 BFGS: 262 15:38:09 -146.481771 0.090165 BFGS: 263 15:38:09 -146.481799 0.145735 BFGS: 264 15:38:09 -146.481821 0.144874 BFGS: 265 15:38:09 -146.481826 0.063974 BFGS: 266 15:38:09 -146.481827 0.008950 BFGS: 267 15:38:09 -146.481827 0.004619 BFGS: 268 15:38:09 -146.481827 0.000535 BFGS: 269 15:38:09 -146.481827 0.000004 BFGS: 270 15:38:09 -146.481827 0.000005 BFGS: 271 15:38:09 -146.481827 0.000000 BFGS: 272 15:38:09 -146.481827 0.000000 BFGS: 273 15:38:09 -146.481827 0.000000 Minimization converged after 273 steps. Maximum force component: 1.239806525752854e-10 eV/Angstrom Maximum stress component: 4.165977557807899e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.48116664e-01 8.51883336e-01 5.16610088e-01] [1.48116664e-01 2.96233327e-01 5.16610088e-01] [7.03766673e-01 8.51883336e-01 5.16610088e-01] [8.51883336e-01 1.48116664e-01 4.83389912e-01] [2.96233327e-01 1.48116664e-01 4.83389912e-01] [8.51883336e-01 7.03766673e-01 4.83389912e-01] [8.14783330e-01 1.85216670e-01 8.49943421e-01] [8.14783330e-01 6.29566661e-01 8.49943421e-01] [3.70433339e-01 1.85216670e-01 8.49943421e-01] [5.18550003e-01 4.81449997e-01 8.16723246e-01] [9.62899994e-01 4.81449997e-01 8.16723246e-01] [5.18550003e-01 3.71000059e-02 8.16723246e-01] [4.81449997e-01 5.18550003e-01 1.83276754e-01] [4.81449997e-01 9.62899994e-01 1.83276754e-01] [3.71000059e-02 5.18550003e-01 1.83276754e-01] [1.85216670e-01 8.14783330e-01 1.50056579e-01] [6.29566661e-01 8.14783330e-01 1.50056579e-01] [1.85216670e-01 3.70433339e-01 1.50056579e-01] [9.14170099e-01 8.58299010e-02 5.72564806e-01] [9.14170099e-01 8.28340198e-01 5.72564806e-01] [1.71659802e-01 8.58299010e-02 5.72564806e-01] [8.58299010e-02 9.14170099e-01 4.27435194e-01] [8.28340198e-01 9.14170099e-01 4.27435194e-01] [8.58299010e-02 1.71659802e-01 4.27435194e-01] [5.80836766e-01 4.19163234e-01 9.05898139e-01] [5.80836766e-01 1.61673531e-01 9.05898139e-01] [8.38326469e-01 4.19163234e-01 9.05898139e-01] [7.52496568e-01 2.47503432e-01 7.60768528e-01] [4.95006865e-01 2.47503432e-01 7.60768528e-01] [7.52496568e-01 5.04993135e-01 7.60768528e-01] [2.47503432e-01 7.52496568e-01 2.39231472e-01] [2.47503432e-01 4.95006865e-01 2.39231472e-01] [5.04993135e-01 7.52496568e-01 2.39231472e-01] [4.19163234e-01 5.80836766e-01 9.41018611e-02] [1.61673531e-01 5.80836766e-01 9.41018611e-02] [4.19163234e-01 8.38326469e-01 9.41018611e-02] [6.81418386e-17 1.36283677e-16 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.24429787e-32 1.31257475e-32 1.06472232e-01] [9.08557849e-17 1.81711570e-16 8.93527768e-01] [6.66666667e-01 3.33333333e-01 4.39805565e-01] [6.66666667e-01 3.33333333e-01 2.26861102e-01] [3.33333333e-01 6.66666667e-01 7.73138898e-01] [3.33333333e-01 6.66666667e-01 5.60194435e-01]] cellpar = Cell([[4.720349454267077, 3.739285765047026e-17, -9.817454872797637e-36], [-2.3601747271335385, 4.087942542135251, -2.3364236980137332e-35], [-2.606126506209148e-36, -6.661211664713131e-35, 13.276461710386128]]) forces = [[-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 1.96923827e-26 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [ 1.06897057e-27 9.79773882e-12 1.23980653e-10] [-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [-8.27406576e-27 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-6.34664495e-27 9.79773882e-12 1.23980653e-10] [-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 5.82979821e-27 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-2.00135070e-27 9.79773882e-12 1.23980653e-10] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [-2.14658522e-26 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [ 1.06085420e-26 2.73609236e-11 -8.37597238e-11] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 1.56618928e-26 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-1.57340838e-27 2.73609236e-11 -8.37597238e-11] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 1.57340838e-27 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-1.15236772e-27 2.73609236e-11 -8.37597238e-11] [-3.87885327e-32 4.47891396e-32 -1.86191673e-29] [ 8.27261613e-49 4.47891396e-32 1.86191673e-29] [-5.17180437e-32 4.47891396e-32 -1.86191673e-29] [-1.86184957e-30 3.22481805e-30 2.22570573e-11] [-3.30995479e-30 -1.43325247e-30 -2.22570573e-11] [-6.20616524e-31 2.50819182e-30 2.22570573e-11] [-5.89585698e-30 1.07493935e-30 -2.22570573e-11] [-5.79242089e-30 1.43325247e-30 2.22570573e-11] [-4.13744349e-30 -1.43325247e-30 -2.22570573e-11]] stress = [-1.60175103e-13 -1.60175103e-13 -4.16597756e-12 -1.98450408e-29 -2.29150793e-29 4.27930935e-28] energy per atom = -3.2551517153854705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0