element(s): ['B', 'N'] AFLOW prototype label: AB_oF32_70_e_f Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0526', '0.97416556', '0.71109945', '0.27505371', '0.94759177'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34994629 0. 0. ] [0. 0.67740823 0. ]] spacegroup = 70 cell = [[7.0526, 0, 0], [0, 6.8704, 0], [0, 0, 5.0151]] ========================================= Step Time Energy fmax BFGS: 0 16:18:46 -17.135645 50.6488 BFGS: 1 16:18:46 -79.590153 46.7204 BFGS: 2 16:18:46 -118.337388 19.4861 BFGS: 3 16:18:46 -133.004407 15.1541 BFGS: 4 16:18:46 -142.825310 12.5838 BFGS: 5 16:18:46 -149.467831 10.3441 BFGS: 6 16:18:46 -154.065829 8.2550 BFGS: 7 16:18:46 -157.497389 7.1485 BFGS: 8 16:18:46 -158.216238 12.4402 BFGS: 9 16:18:46 -161.598624 9.7565 BFGS: 10 16:18:46 -164.152160 6.7874 BFGS: 11 16:18:47 -165.824648 5.2865 BFGS: 12 16:18:47 -167.031355 4.2101 BFGS: 13 16:18:47 -167.954714 3.4647 BFGS: 14 16:18:47 -168.685374 3.5817 BFGS: 15 16:18:47 -169.279807 3.6571 BFGS: 16 16:18:47 -169.776004 3.7023 BFGS: 17 16:18:47 -170.200707 3.7249 BFGS: 18 16:18:47 -170.573309 3.7303 BFGS: 19 16:18:47 -170.908114 3.7229 BFGS: 20 16:18:47 -171.215746 3.7060 BFGS: 21 16:18:47 -171.504101 3.6821 BFGS: 22 16:18:47 -171.780519 3.6521 BFGS: 23 16:18:47 -172.046121 3.6191 BFGS: 24 16:18:47 -172.305742 3.5840 BFGS: 25 16:18:48 -172.561653 3.7006 BFGS: 26 16:18:48 -172.815476 3.8365 BFGS: 27 16:18:48 -173.068348 3.9535 BFGS: 28 16:18:48 -173.321008 4.0552 BFGS: 29 16:18:48 -173.525191 4.1520 BFGS: 30 16:18:48 -173.778665 4.1985 BFGS: 31 16:18:48 -174.033313 4.2395 BFGS: 32 16:18:48 -174.289294 4.2728 BFGS: 33 16:18:48 -174.546666 4.2973 BFGS: 34 16:18:48 -174.805414 4.3125 BFGS: 35 16:18:48 -175.065055 4.3204 BFGS: 36 16:18:49 -175.325732 4.3168 BFGS: 37 16:18:49 -175.587579 4.3046 BFGS: 38 16:18:49 -175.850436 4.2838 BFGS: 39 16:18:49 -176.114124 4.2544 BFGS: 40 16:18:49 -176.378450 4.2166 BFGS: 41 16:18:49 -176.643210 4.1706 BFGS: 42 16:18:49 -176.908193 4.1167 BFGS: 43 16:18:49 -177.173182 4.0551 BFGS: 44 16:18:49 -177.437956 3.9861 BFGS: 45 16:18:49 -177.702293 3.9101 BFGS: 46 16:18:49 -177.965890 3.8275 BFGS: 47 16:18:49 -178.228211 3.7387 BFGS: 48 16:18:49 -178.489080 3.6442 BFGS: 49 16:18:49 -178.748329 3.5443 BFGS: 50 16:18:50 -179.005798 3.4395 BFGS: 51 16:18:50 -179.261338 3.3302 BFGS: 52 16:18:50 -179.514810 3.2168 BFGS: 53 16:18:50 -179.766088 3.0997 BFGS: 54 16:18:50 -180.015061 2.9794 BFGS: 55 16:18:50 -180.261629 2.8567 BFGS: 56 16:18:50 -180.505707 2.8210 BFGS: 57 16:18:50 -180.747223 2.7849 BFGS: 58 16:18:50 -180.986121 2.7483 BFGS: 59 16:18:50 -181.222354 2.7113 BFGS: 60 16:18:50 -181.455890 2.6741 BFGS: 61 16:18:50 -181.686708 2.6365 BFGS: 62 16:18:50 -181.914798 2.5988 BFGS: 63 16:18:50 -182.140160 2.5610 BFGS: 64 16:18:50 -182.362803 2.5231 BFGS: 65 16:18:51 -182.582746 2.4851 BFGS: 66 16:18:51 -182.800013 2.4473 BFGS: 67 16:18:51 -183.014638 2.4095 BFGS: 68 16:18:51 -183.226658 2.3719 BFGS: 69 16:18:51 -183.436119 2.3346 BFGS: 70 16:18:51 -183.643067 2.2976 BFGS: 71 16:18:51 -183.847556 2.2609 BFGS: 72 16:18:51 -184.049640 2.2247 BFGS: 73 16:18:51 -184.249378 2.1889 BFGS: 74 16:18:52 -184.446828 2.1536 BFGS: 75 16:18:52 -184.642051 2.1188 BFGS: 76 16:18:52 -184.835109 2.0846 BFGS: 77 16:18:52 -185.026063 2.0510 BFGS: 78 16:18:52 -185.214975 2.0181 BFGS: 79 16:18:52 -185.401904 1.9858 BFGS: 80 16:18:52 -185.586911 1.9542 BFGS: 81 16:18:52 -185.770054 1.9232 BFGS: 82 16:18:52 -185.951388 1.8930 BFGS: 83 16:18:52 -186.130969 1.8634 BFGS: 84 16:18:52 -186.308849 1.8346 BFGS: 85 16:18:52 -186.485076 1.8064 BFGS: 86 16:18:52 -186.659700 1.7790 BFGS: 87 16:18:52 -186.832763 1.7522 BFGS: 88 16:18:53 -187.004310 1.7261 BFGS: 89 16:18:53 -187.174378 1.7006 BFGS: 90 16:18:53 -187.343004 1.6758 BFGS: 91 16:18:53 -187.510222 1.6515 BFGS: 92 16:18:53 -187.676063 1.6279 BFGS: 93 16:18:53 -187.840556 1.6048 BFGS: 94 16:18:53 -188.003726 1.5823 BFGS: 95 16:18:53 -188.165597 1.5603 BFGS: 96 16:18:53 -188.326189 1.5388 BFGS: 97 16:18:53 -188.485519 1.5177 BFGS: 98 16:18:53 -188.643604 1.4971 BFGS: 99 16:18:53 -188.800457 1.4770 BFGS: 100 16:18:53 -188.956087 1.4662 BFGS: 101 16:18:53 -189.110505 1.4564 BFGS: 102 16:18:53 -189.263716 1.4467 BFGS: 103 16:18:54 -189.415726 1.4369 BFGS: 104 16:18:54 -189.566537 1.4271 BFGS: 105 16:18:54 -189.716150 1.4172 BFGS: 106 16:18:54 -189.864565 1.4072 BFGS: 107 16:18:54 -190.011779 1.3971 BFGS: 108 16:18:54 -190.157790 1.3869 BFGS: 109 16:18:54 -190.302592 1.3765 BFGS: 110 16:18:54 -190.446168 1.3662 BFGS: 111 16:18:54 -190.588465 1.3579 BFGS: 112 16:18:54 -190.729557 1.3482 BFGS: 113 16:18:54 -190.869423 1.3375 BFGS: 114 16:18:54 -191.008048 1.3262 BFGS: 115 16:18:54 -191.145418 1.3226 BFGS: 116 16:18:54 -191.281520 1.3236 BFGS: 117 16:18:54 -191.416342 1.3236 BFGS: 118 16:18:55 -191.549870 1.3228 BFGS: 119 16:18:55 -191.682095 1.3209 BFGS: 120 16:18:55 -191.813002 1.3182 BFGS: 121 16:18:55 -191.942583 1.3143 BFGS: 122 16:18:55 -192.070830 1.3077 BFGS: 123 16:18:55 -192.197852 1.2896 BFGS: 124 16:18:55 -192.323561 1.2919 BFGS: 125 16:18:55 -192.447862 1.2891 BFGS: 126 16:18:55 -192.570761 1.2834 BFGS: 127 16:18:55 -192.692252 1.2760 BFGS: 128 16:18:55 -192.812328 1.2675 BFGS: 129 16:18:55 -192.930980 1.2582 BFGS: 130 16:18:55 -193.048200 1.2481 BFGS: 131 16:18:55 -193.163979 1.2374 BFGS: 132 16:18:55 -193.278311 1.2260 BFGS: 133 16:18:55 -193.392996 1.2134 BFGS: 134 16:18:55 -193.504458 1.2015 BFGS: 135 16:18:56 -193.614452 1.1886 BFGS: 136 16:18:56 -193.722976 1.1751 BFGS: 137 16:18:56 -193.830026 1.1609 BFGS: 138 16:18:56 -193.935601 1.1463 BFGS: 139 16:18:56 -194.039699 1.1312 BFGS: 140 16:18:56 -194.142319 1.1156 BFGS: 141 16:18:56 -194.243460 1.0995 BFGS: 142 16:18:56 -194.343126 1.0830 BFGS: 143 16:18:56 -194.441316 1.0661 BFGS: 144 16:18:56 -194.538034 1.0487 BFGS: 145 16:18:56 -194.633284 1.0310 BFGS: 146 16:18:56 -194.727070 1.0129 BFGS: 147 16:18:56 -194.819396 0.9944 BFGS: 148 16:18:56 -194.910269 0.9755 BFGS: 149 16:18:56 -194.999695 0.9563 BFGS: 150 16:18:56 -195.087682 0.9368 BFGS: 151 16:18:56 -195.174237 0.9170 BFGS: 152 16:18:57 -195.259369 0.8968 BFGS: 153 16:18:57 -195.343087 0.8764 BFGS: 154 16:18:57 -195.425401 0.8557 BFGS: 155 16:18:57 -195.506321 0.8347 BFGS: 156 16:18:57 -195.585859 0.8134 BFGS: 157 16:18:57 -195.664025 0.7920 BFGS: 158 16:18:57 -195.740832 0.7702 BFGS: 159 16:18:57 -195.816292 0.7483 BFGS: 160 16:18:57 -195.890418 0.7261 BFGS: 161 16:18:57 -195.963222 0.7038 BFGS: 162 16:18:57 -196.034718 0.6812 BFGS: 163 16:18:57 -196.104921 0.6585 BFGS: 164 16:18:57 -196.173844 0.6358 BFGS: 165 16:18:57 -196.241502 0.6279 BFGS: 166 16:18:57 -196.307910 0.6202 BFGS: 167 16:18:57 -196.373083 0.6126 BFGS: 168 16:18:57 -196.437038 0.6051 BFGS: 169 16:18:57 -196.499791 0.5978 BFGS: 170 16:18:58 -196.561043 0.9155 BFGS: 171 16:18:58 -196.617471 0.5842 BFGS: 172 16:18:58 -196.670987 0.5327 BFGS: 173 16:18:58 -196.722626 0.5518 BFGS: 174 16:18:58 -196.772551 0.5457 BFGS: 175 16:18:58 -196.820779 0.5280 BFGS: 176 16:18:58 -196.867317 0.5055 BFGS: 177 16:18:58 -196.912175 0.4905 BFGS: 178 16:18:58 -196.955654 0.4785 BFGS: 179 16:18:58 -196.997180 0.4668 BFGS: 180 16:18:58 -197.037071 0.4553 BFGS: 181 16:18:58 -197.075340 0.4441 BFGS: 182 16:18:58 -197.112003 0.4330 BFGS: 183 16:18:58 -197.147073 0.4221 BFGS: 184 16:18:58 -197.180563 0.4114 BFGS: 185 16:18:58 -197.212485 0.4009 BFGS: 186 16:18:58 -197.242851 0.3906 BFGS: 187 16:18:58 -197.271675 0.3804 BFGS: 188 16:18:59 -197.298967 0.3704 BFGS: 189 16:18:59 -197.324741 0.3606 BFGS: 190 16:18:59 -197.349007 0.3510 BFGS: 191 16:18:59 -197.371779 0.3416 BFGS: 192 16:18:59 -197.393070 0.3323 BFGS: 193 16:18:59 -197.412893 0.3232 BFGS: 194 16:18:59 -197.431261 0.3143 BFGS: 195 16:18:59 -197.448191 0.3056 BFGS: 196 16:18:59 -197.463697 0.2970 BFGS: 197 16:18:59 -197.477800 0.2887 BFGS: 198 16:18:59 -197.490517 0.2951 BFGS: 199 16:18:59 -197.501872 0.3256 BFGS: 200 16:18:59 -197.511891 0.3568 BFGS: 201 16:18:59 -197.520604 0.3888 BFGS: 202 16:18:59 -197.528048 0.4215 BFGS: 203 16:18:59 -197.534269 0.4549 BFGS: 204 16:18:59 -197.539327 0.4892 BFGS: 205 16:19:00 -197.543303 0.5243 BFGS: 206 16:19:00 -197.546312 0.5601 BFGS: 207 16:19:00 -197.548539 0.5966 BFGS: 208 16:19:00 -197.550290 0.6333 BFGS: 209 16:19:00 -197.552074 0.6688 BFGS: 210 16:19:00 -197.554488 0.7011 BFGS: 211 16:19:00 -197.557927 0.7288 BFGS: 212 16:19:00 -197.562541 0.7516 BFGS: 213 16:19:00 -197.568331 0.7695 BFGS: 214 16:19:00 -197.575239 0.7824 BFGS: 215 16:19:00 -197.583181 0.7903 BFGS: 216 16:19:00 -197.592063 0.7933 BFGS: 217 16:19:00 -197.601784 0.7914 BFGS: 218 16:19:00 -197.612235 0.7845 BFGS: 219 16:19:00 -197.623301 0.7727 BFGS: 220 16:19:00 -197.634856 0.7560 BFGS: 221 16:19:00 -197.646767 0.7344 BFGS: 222 16:19:00 -197.658896 0.7082 BFGS: 223 16:19:01 -197.671102 0.6771 BFGS: 224 16:19:01 -197.683251 0.6412 BFGS: 225 16:19:01 -197.695233 0.5999 BFGS: 226 16:19:01 -197.706836 0.5536 BFGS: 227 16:19:01 -197.687309 0.4997 BFGS: 228 16:19:01 -197.703175 0.2353 BFGS: 229 16:19:01 -197.714230 0.1353 BFGS: 230 16:19:01 -197.721232 0.0784 BFGS: 231 16:19:01 -197.725588 0.0756 BFGS: 232 16:19:01 -197.728306 0.0738 BFGS: 233 16:19:01 -197.730062 0.0750 BFGS: 234 16:19:01 -197.731284 0.0747 BFGS: 235 16:19:01 -197.732218 0.0723 BFGS: 236 16:19:01 -197.732991 0.0676 BFGS: 237 16:19:01 -197.733660 0.0607 BFGS: 238 16:19:01 -197.734246 0.0514 BFGS: 239 16:19:01 -197.734745 0.0423 BFGS: 240 16:19:02 -197.735142 0.0410 BFGS: 241 16:19:02 -197.735413 0.0397 BFGS: 242 16:19:02 -197.735524 0.0388 BFGS: 243 16:19:02 -197.735490 0.0388 BFGS: 244 16:19:02 -197.735507 0.0378 BFGS: 245 16:19:02 -197.735591 0.0328 BFGS: 246 16:19:02 -197.735678 0.0329 BFGS: 247 16:19:02 -197.735839 0.0328 BFGS: 248 16:19:02 -197.736030 0.0418 BFGS: 249 16:19:02 -197.736254 0.0648 BFGS: 250 16:19:02 -197.736470 0.0745 BFGS: 251 16:19:02 -197.736726 0.0738 BFGS: 252 16:19:02 -197.737080 0.0684 BFGS: 253 16:19:02 -197.737558 0.0662 BFGS: 254 16:19:02 -197.738166 0.0772 BFGS: 255 16:19:02 -197.738899 0.0869 BFGS: 256 16:19:03 -197.739751 0.0953 BFGS: 257 16:19:03 -197.740713 0.1025 BFGS: 258 16:19:03 -197.741776 0.1086 BFGS: 259 16:19:03 -197.742933 0.1136 BFGS: 260 16:19:03 -197.744177 0.1178 BFGS: 261 16:19:03 -197.745500 0.1211 BFGS: 262 16:19:03 -197.746895 0.1236 BFGS: 263 16:19:03 -197.748358 0.1253 BFGS: 264 16:19:03 -197.749882 0.1263 BFGS: 265 16:19:03 -197.751460 0.1267 BFGS: 266 16:19:03 -197.753088 0.1264 BFGS: 267 16:19:03 -197.754727 0.1255 BFGS: 268 16:19:03 -197.756346 0.1242 BFGS: 269 16:19:03 -197.757944 0.1225 BFGS: 270 16:19:03 -197.759521 0.1204 BFGS: 271 16:19:03 -197.761074 0.1180 BFGS: 272 16:19:03 -197.762603 0.1153 BFGS: 273 16:19:03 -197.764105 0.1123 BFGS: 274 16:19:03 -197.765580 0.1091 BFGS: 275 16:19:03 -197.767026 0.1057 BFGS: 276 16:19:04 -197.768441 0.1021 BFGS: 277 16:19:04 -197.769825 0.0982 BFGS: 278 16:19:04 -197.771175 0.0943 BFGS: 279 16:19:04 -197.772490 0.0901 BFGS: 280 16:19:04 -197.773769 0.0859 BFGS: 281 16:19:04 -197.775011 0.0815 BFGS: 282 16:19:04 -197.776214 0.0770 BFGS: 283 16:19:04 -197.777378 0.0724 BFGS: 284 16:19:04 -197.778500 0.0678 BFGS: 285 16:19:04 -197.779580 0.0631 BFGS: 286 16:19:04 -197.780618 0.0583 BFGS: 287 16:19:04 -197.781611 0.0535 BFGS: 288 16:19:04 -197.782559 0.0487 BFGS: 289 16:19:04 -197.783461 0.0439 BFGS: 290 16:19:04 -197.784316 0.0391 BFGS: 291 16:19:04 -197.785123 0.0343 BFGS: 292 16:19:05 -197.785882 0.0296 BFGS: 293 16:19:05 -197.786592 0.0275 BFGS: 294 16:19:05 -197.787252 0.0278 BFGS: 295 16:19:05 -197.787861 0.0280 BFGS: 296 16:19:05 -197.788420 0.0280 BFGS: 297 16:19:05 -197.788926 0.0279 BFGS: 298 16:19:05 -197.789380 0.0276 BFGS: 299 16:19:05 -197.789781 0.0271 BFGS: 300 16:19:05 -197.790129 0.0263 BFGS: 301 16:19:05 -197.790423 0.0253 BFGS: 302 16:19:05 -197.790663 0.0239 BFGS: 303 16:19:05 -197.790848 0.0221 BFGS: 304 16:19:05 -197.790978 0.0209 BFGS: 305 16:19:05 -197.791054 0.0187 BFGS: 306 16:19:06 -197.791073 0.0151 BFGS: 307 16:19:06 -197.791035 0.0101 BFGS: 308 16:19:06 -197.791028 0.0068 BFGS: 309 16:19:06 -197.791001 0.0022 BFGS: 310 16:19:06 -197.790994 0.0045 BFGS: 311 16:19:06 -197.790990 0.0012 BFGS: 312 16:19:06 -197.790991 0.0006 BFGS: 313 16:19:06 -197.790991 0.0001 BFGS: 314 16:19:06 -197.790991 0.0000 BFGS: 315 16:19:06 -197.790991 0.0000 BFGS: 316 16:19:06 -197.790991 0.0000 BFGS: 317 16:19:06 -197.790991 0.0000 BFGS: 318 16:19:06 -197.790991 0.0000 Minimization converged after 318 steps. Maximum force component: 2.4541990937502346e-10 eV/Angstrom Maximum stress component: 2.565160153872748e-11 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.05460116e-01 0.00000000e+00 9.07394069e-33] [6.94539884e-01 3.03379870e-33 1.81392414e-32] [9.44539884e-01 2.50000000e-01 2.50000000e-01] [5.55460116e-01 2.50000000e-01 2.50000000e-01] [3.05460116e-01 5.00000000e-01 5.00000000e-01] [6.94539884e-01 5.00000000e-01 5.00000000e-01] [9.44539884e-01 7.50000000e-01 7.50000000e-01] [5.55460116e-01 7.50000000e-01 7.50000000e-01] [8.05460116e-01 2.44785740e-32 5.00000000e-01] [1.94539884e-01 3.93210059e-32 5.00000000e-01] [4.44539884e-01 2.50000000e-01 7.50000000e-01] [5.54601164e-02 2.50000000e-01 7.50000000e-01] [8.05460116e-01 5.00000000e-01 1.86905005e-32] [1.94539884e-01 5.00000000e-01 2.64288292e-32] [4.44539884e-01 7.50000000e-01 2.50000000e-01] [5.54601164e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 6.86308677e-01 0.00000000e+00] [4.67354398e-32 3.13691323e-01 0.00000000e+00] [2.50000000e-01 5.63691323e-01 2.50000000e-01] [2.50000000e-01 9.36308677e-01 2.50000000e-01] [4.67187764e-32 1.86308677e-01 5.00000000e-01] [0.00000000e+00 8.13691323e-01 5.00000000e-01] [2.50000000e-01 6.36913231e-02 7.50000000e-01] [2.50000000e-01 4.36308677e-01 7.50000000e-01] [5.00000000e-01 6.86308677e-01 5.00000000e-01] [5.00000000e-01 3.13691323e-01 5.00000000e-01] [7.50000000e-01 5.63691323e-01 7.50000000e-01] [7.50000000e-01 9.36308677e-01 7.50000000e-01] [5.00000000e-01 1.86308677e-01 0.00000000e+00] [5.00000000e-01 8.13691323e-01 0.00000000e+00] [7.50000000e-01 6.36913231e-02 2.50000000e-01] [7.50000000e-01 4.36308677e-01 2.50000000e-01]] cellpar = Cell([10.179403054167825, 8.574642398269368, 4.260345149089875]) forces = [[-2.45419909e-10 1.62340804e-28 5.37731157e-29] [ 2.45419909e-10 -2.70568007e-28 1.61319347e-28] [ 2.45419909e-10 -9.15280835e-29 5.88143453e-29] [-2.45419909e-10 7.44062018e-29 1.10907051e-28] [-2.45419909e-10 -2.02926005e-28 -8.06596735e-29] [ 2.45419909e-10 -1.35284003e-29 0.00000000e+00] [ 2.45419909e-10 1.08227203e-28 -5.37731157e-29] [-2.45419909e-10 -1.08227203e-28 -1.61319347e-28] [-2.45419909e-10 -1.08227203e-28 5.37731157e-29] [ 2.45419909e-10 0.00000000e+00 1.61319347e-28] [ 2.45419909e-10 2.60421706e-28 1.00824592e-28] [-2.45419909e-10 -4.22762510e-29 -1.13427666e-29] [-2.45419909e-10 4.05852010e-29 -5.37731157e-29] [ 2.45419909e-10 -1.35284003e-29 -1.07546231e-28] [ 2.45419909e-10 5.41136013e-29 -5.37731157e-29] [-2.45419909e-10 5.41136013e-29 -1.61319347e-28] [-4.01506655e-30 8.36747613e-11 -5.04122960e-30] [-3.88959572e-30 -8.36747613e-11 0.00000000e+00] [ 2.00753328e-30 -8.36747613e-11 4.20102466e-30] [ 1.00376664e-30 8.36747613e-11 4.20102466e-31] [-3.88959572e-30 8.36747613e-11 -3.36081973e-30] [-4.01506655e-30 -8.36747613e-11 0.00000000e+00] [ 7.52824979e-31 -8.36747613e-11 3.04574288e-30] [ 2.00753328e-30 8.36747613e-11 -8.40204933e-31] [-1.00376664e-30 8.36747613e-11 0.00000000e+00] [-2.00753328e-30 -8.36747613e-11 0.00000000e+00] [ 4.01506655e-30 -8.36747613e-11 3.36081973e-30] [ 4.01506655e-30 8.36747613e-11 0.00000000e+00] [-2.00753328e-30 8.36747613e-11 -8.40204933e-31] [-1.00376664e-30 -8.36747613e-11 -4.20102466e-31] [ 4.01506655e-30 -8.36747613e-11 1.68040987e-30] [ 4.01506655e-30 8.36747613e-11 0.00000000e+00]] stress = [1.38649734e-11 3.95087426e-12 2.56516015e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.1252889318618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0