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 14:42:08 -17.135645 50.648783 BFGS: 1 14:42:08 -79.590153 46.720434 BFGS: 2 14:42:08 -118.337388 19.486113 BFGS: 3 14:42:08 -133.004407 15.154137 BFGS: 4 14:42:08 -142.825310 12.583787 BFGS: 5 14:42:08 -149.467831 10.344094 BFGS: 6 14:42:08 -154.065829 8.255022 BFGS: 7 14:42:08 -157.497389 7.148454 BFGS: 8 14:42:08 -158.216238 12.440240 BFGS: 9 14:42:09 -161.598624 9.756535 BFGS: 10 14:42:09 -164.152160 6.787446 BFGS: 11 14:42:09 -165.824648 5.286478 BFGS: 12 14:42:09 -167.031355 4.210056 BFGS: 13 14:42:09 -167.954714 3.464724 BFGS: 14 14:42:09 -168.685374 3.581686 BFGS: 15 14:42:09 -169.279807 3.657108 BFGS: 16 14:42:09 -169.776004 3.702333 BFGS: 17 14:42:09 -170.200707 3.724883 BFGS: 18 14:42:09 -170.573309 3.730318 BFGS: 19 14:42:09 -170.908114 3.722925 BFGS: 20 14:42:09 -171.215746 3.706004 BFGS: 21 14:42:09 -171.504101 3.682138 BFGS: 22 14:42:09 -171.780519 3.652124 BFGS: 23 14:42:10 -172.046121 3.619051 BFGS: 24 14:42:10 -172.305742 3.583953 BFGS: 25 14:42:10 -172.561653 3.700644 BFGS: 26 14:42:10 -172.815476 3.836534 BFGS: 27 14:42:10 -173.068348 3.953456 BFGS: 28 14:42:10 -173.321008 4.055152 BFGS: 29 14:42:10 -173.525191 4.151984 BFGS: 30 14:42:10 -173.778665 4.198501 BFGS: 31 14:42:10 -174.033313 4.239536 BFGS: 32 14:42:10 -174.289294 4.272800 BFGS: 33 14:42:10 -174.546666 4.297251 BFGS: 34 14:42:10 -174.805414 4.312487 BFGS: 35 14:42:10 -175.065055 4.320395 BFGS: 36 14:42:10 -175.325732 4.316828 BFGS: 37 14:42:10 -175.587579 4.304633 BFGS: 38 14:42:11 -175.850436 4.283778 BFGS: 39 14:42:11 -176.114124 4.254374 BFGS: 40 14:42:11 -176.378450 4.216573 BFGS: 41 14:42:11 -176.643210 4.170586 BFGS: 42 14:42:11 -176.908193 4.116660 BFGS: 43 14:42:11 -177.173182 4.055073 BFGS: 44 14:42:11 -177.437956 3.986127 BFGS: 45 14:42:11 -177.702293 3.910149 BFGS: 46 14:42:11 -177.965890 3.827514 BFGS: 47 14:42:11 -178.228211 3.738718 BFGS: 48 14:42:11 -178.489080 3.644173 BFGS: 49 14:42:11 -178.748329 3.544294 BFGS: 50 14:42:11 -179.005798 3.439498 BFGS: 51 14:42:11 -179.261338 3.330198 BFGS: 52 14:42:11 -179.514810 3.216808 BFGS: 53 14:42:11 -179.766088 3.099736 BFGS: 54 14:42:12 -180.015061 2.979389 BFGS: 55 14:42:12 -180.261629 2.856698 BFGS: 56 14:42:12 -180.505707 2.821021 BFGS: 57 14:42:12 -180.747223 2.784867 BFGS: 58 14:42:12 -180.986121 2.748287 BFGS: 59 14:42:12 -181.222354 2.711336 BFGS: 60 14:42:12 -181.455890 2.674069 BFGS: 61 14:42:13 -181.686708 2.636546 BFGS: 62 14:42:13 -181.914798 2.598827 BFGS: 63 14:42:13 -182.140160 2.560975 BFGS: 64 14:42:13 -182.362803 2.523053 BFGS: 65 14:42:13 -182.582746 2.485125 BFGS: 66 14:42:13 -182.800013 2.447254 BFGS: 67 14:42:14 -183.014638 2.409503 BFGS: 68 14:42:14 -183.226658 2.371936 BFGS: 69 14:42:14 -183.436119 2.334611 BFGS: 70 14:42:14 -183.643067 2.297588 BFGS: 71 14:42:14 -183.847556 2.260922 BFGS: 72 14:42:14 -184.049640 2.224664 BFGS: 73 14:42:14 -184.249378 2.188861 BFGS: 74 14:42:14 -184.446828 2.153559 BFGS: 75 14:42:14 -184.642051 2.118796 BFGS: 76 14:42:14 -184.835109 2.084607 BFGS: 77 14:42:14 -185.026063 2.051024 BFGS: 78 14:42:14 -185.214975 2.018075 BFGS: 79 14:42:14 -185.401904 1.985781 BFGS: 80 14:42:14 -185.586911 1.954160 BFGS: 81 14:42:14 -185.770054 1.923224 BFGS: 82 14:42:14 -185.951388 1.892983 BFGS: 83 14:42:15 -186.130969 1.863440 BFGS: 84 14:42:15 -186.308849 1.834595 BFGS: 85 14:42:15 -186.485076 1.806445 BFGS: 86 14:42:15 -186.659700 1.778982 BFGS: 87 14:42:15 -186.832763 1.752197 BFGS: 88 14:42:15 -187.004310 1.726076 BFGS: 89 14:42:15 -187.174378 1.700605 BFGS: 90 14:42:15 -187.343004 1.675764 BFGS: 91 14:42:15 -187.510222 1.651533 BFGS: 92 14:42:16 -187.676063 1.627890 BFGS: 93 14:42:16 -187.840556 1.604815 BFGS: 94 14:42:16 -188.003726 1.582282 BFGS: 95 14:42:16 -188.165597 1.560270 BFGS: 96 14:42:16 -188.326189 1.538754 BFGS: 97 14:42:16 -188.485519 1.517712 BFGS: 98 14:42:16 -188.643604 1.497120 BFGS: 99 14:42:16 -188.800457 1.476956 BFGS: 100 14:42:17 -188.956087 1.466235 BFGS: 101 14:42:17 -189.110505 1.456430 BFGS: 102 14:42:18 -189.263716 1.446655 BFGS: 103 14:42:18 -189.415726 1.436876 BFGS: 104 14:42:18 -189.566537 1.427062 BFGS: 105 14:42:18 -189.716150 1.417184 BFGS: 106 14:42:19 -189.864565 1.407214 BFGS: 107 14:42:19 -190.011779 1.397128 BFGS: 108 14:42:19 -190.157790 1.386901 BFGS: 109 14:42:20 -190.302592 1.376513 BFGS: 110 14:42:20 -190.446168 1.366188 BFGS: 111 14:42:20 -190.588465 1.357922 BFGS: 112 14:42:21 -190.729557 1.348195 BFGS: 113 14:42:21 -190.869423 1.337524 BFGS: 114 14:42:21 -191.008048 1.326214 BFGS: 115 14:42:22 -191.145418 1.322608 BFGS: 116 14:42:22 -191.281520 1.323569 BFGS: 117 14:42:22 -191.416342 1.323631 BFGS: 118 14:42:22 -191.549870 1.322761 BFGS: 119 14:42:23 -191.682095 1.320945 BFGS: 120 14:42:23 -191.813002 1.318165 BFGS: 121 14:42:23 -191.942583 1.314328 BFGS: 122 14:42:23 -192.070830 1.307712 BFGS: 123 14:42:24 -192.197852 1.289596 BFGS: 124 14:42:24 -192.323561 1.291936 BFGS: 125 14:42:24 -192.447862 1.289066 BFGS: 126 14:42:24 -192.570761 1.283378 BFGS: 127 14:42:25 -192.692252 1.276017 BFGS: 128 14:42:25 -192.812328 1.267531 BFGS: 129 14:42:25 -192.930980 1.258183 BFGS: 130 14:42:25 -193.048200 1.248100 BFGS: 131 14:42:26 -193.163979 1.237353 BFGS: 132 14:42:26 -193.278311 1.225980 BFGS: 133 14:42:26 -193.392996 1.213397 BFGS: 134 14:42:26 -193.504458 1.201471 BFGS: 135 14:42:27 -193.614452 1.188605 BFGS: 136 14:42:27 -193.722976 1.175059 BFGS: 137 14:42:27 -193.830026 1.160942 BFGS: 138 14:42:27 -193.935601 1.146304 BFGS: 139 14:42:28 -194.039699 1.131173 BFGS: 140 14:42:28 -194.142319 1.115568 BFGS: 141 14:42:28 -194.243460 1.099507 BFGS: 142 14:42:28 -194.343126 1.083006 BFGS: 143 14:42:29 -194.441316 1.066078 BFGS: 144 14:42:29 -194.538034 1.048738 BFGS: 145 14:42:29 -194.633284 1.031001 BFGS: 146 14:42:29 -194.727070 1.012880 BFGS: 147 14:42:30 -194.819396 0.994389 BFGS: 148 14:42:30 -194.910269 0.975541 BFGS: 149 14:42:30 -194.999695 0.956350 BFGS: 150 14:42:30 -195.087682 0.936827 BFGS: 151 14:42:30 -195.174237 0.916987 BFGS: 152 14:42:31 -195.259369 0.896841 BFGS: 153 14:42:31 -195.343087 0.876402 BFGS: 154 14:42:31 -195.425401 0.855683 BFGS: 155 14:42:31 -195.506321 0.834694 BFGS: 156 14:42:32 -195.585859 0.813448 BFGS: 157 14:42:32 -195.664025 0.791958 BFGS: 158 14:42:32 -195.740832 0.770234 BFGS: 159 14:42:32 -195.816292 0.748288 BFGS: 160 14:42:33 -195.890418 0.726132 BFGS: 161 14:42:33 -195.963222 0.703778 BFGS: 162 14:42:33 -196.034718 0.681238 BFGS: 163 14:42:33 -196.104921 0.658522 BFGS: 164 14:42:34 -196.173844 0.635805 BFGS: 165 14:42:34 -196.241502 0.627926 BFGS: 166 14:42:34 -196.307910 0.620183 BFGS: 167 14:42:34 -196.373083 0.612576 BFGS: 168 14:42:35 -196.437038 0.605105 BFGS: 169 14:42:35 -196.499791 0.597772 BFGS: 170 14:42:35 -196.561043 0.915498 BFGS: 171 14:42:35 -196.617471 0.584204 BFGS: 172 14:42:36 -196.670987 0.532656 BFGS: 173 14:42:36 -196.722626 0.551811 BFGS: 174 14:42:36 -196.772551 0.545703 BFGS: 175 14:42:36 -196.820779 0.527975 BFGS: 176 14:42:36 -196.867317 0.505537 BFGS: 177 14:42:37 -196.912175 0.490488 BFGS: 178 14:42:37 -196.955654 0.478518 BFGS: 179 14:42:37 -196.997180 0.466783 BFGS: 180 14:42:37 -197.037071 0.455311 BFGS: 181 14:42:37 -197.075340 0.444051 BFGS: 182 14:42:38 -197.112003 0.432987 BFGS: 183 14:42:38 -197.147073 0.422110 BFGS: 184 14:42:38 -197.180563 0.411417 BFGS: 185 14:42:38 -197.212485 0.400904 BFGS: 186 14:42:39 -197.242851 0.390571 BFGS: 187 14:42:39 -197.271675 0.380416 BFGS: 188 14:42:39 -197.298967 0.370438 BFGS: 189 14:42:39 -197.324741 0.360636 BFGS: 190 14:42:40 -197.349007 0.351012 BFGS: 191 14:42:40 -197.371779 0.341564 BFGS: 192 14:42:40 -197.393070 0.332295 BFGS: 193 14:42:40 -197.412893 0.323207 BFGS: 194 14:42:40 -197.431261 0.314300 BFGS: 195 14:42:40 -197.448191 0.305579 BFGS: 196 14:42:41 -197.463697 0.297047 BFGS: 197 14:42:41 -197.477800 0.288709 BFGS: 198 14:42:41 -197.490517 0.295054 BFGS: 199 14:42:41 -197.501872 0.325576 BFGS: 200 14:42:42 -197.511891 0.356802 BFGS: 201 14:42:42 -197.520604 0.388754 BFGS: 202 14:42:42 -197.528048 0.421458 BFGS: 203 14:42:42 -197.534269 0.454938 BFGS: 204 14:42:42 -197.539327 0.489213 BFGS: 205 14:42:43 -197.543303 0.524292 BFGS: 206 14:42:43 -197.546312 0.560144 BFGS: 207 14:42:43 -197.548539 0.596627 BFGS: 208 14:42:44 -197.550290 0.633263 BFGS: 209 14:42:44 -197.552074 0.668764 BFGS: 210 14:42:44 -197.554488 0.701070 BFGS: 211 14:42:44 -197.557927 0.728828 BFGS: 212 14:42:44 -197.562541 0.751641 BFGS: 213 14:42:45 -197.568331 0.769476 BFGS: 214 14:42:45 -197.575239 0.782363 BFGS: 215 14:42:45 -197.583181 0.790316 BFGS: 216 14:42:45 -197.592063 0.793328 BFGS: 217 14:42:46 -197.601784 0.791387 BFGS: 218 14:42:46 -197.612235 0.784494 BFGS: 219 14:42:46 -197.623301 0.772670 BFGS: 220 14:42:46 -197.634856 0.755963 BFGS: 221 14:42:46 -197.646767 0.734439 BFGS: 222 14:42:47 -197.658896 0.708155 BFGS: 223 14:42:47 -197.671102 0.677114 BFGS: 224 14:42:47 -197.683251 0.641174 BFGS: 225 14:42:47 -197.695233 0.599905 BFGS: 226 14:42:47 -197.706836 0.553554 BFGS: 227 14:42:48 -197.687309 0.499707 BFGS: 228 14:42:48 -197.703175 0.235311 BFGS: 229 14:42:48 -197.714230 0.135338 BFGS: 230 14:42:48 -197.721232 0.078427 BFGS: 231 14:42:49 -197.725588 0.075639 BFGS: 232 14:42:49 -197.728306 0.073830 BFGS: 233 14:42:49 -197.730062 0.074956 BFGS: 234 14:42:49 -197.731284 0.074656 BFGS: 235 14:42:49 -197.732218 0.072283 BFGS: 236 14:42:50 -197.732991 0.067628 BFGS: 237 14:42:50 -197.733660 0.060665 BFGS: 238 14:42:50 -197.734246 0.051402 BFGS: 239 14:42:50 -197.734745 0.042343 BFGS: 240 14:42:50 -197.735142 0.040987 BFGS: 241 14:42:51 -197.735413 0.039706 BFGS: 242 14:42:51 -197.735524 0.038784 BFGS: 243 14:42:51 -197.735490 0.038764 BFGS: 244 14:42:51 -197.735507 0.037767 BFGS: 245 14:42:52 -197.735591 0.032810 BFGS: 246 14:42:52 -197.735678 0.032918 BFGS: 247 14:42:52 -197.735839 0.032775 BFGS: 248 14:42:52 -197.736030 0.041776 BFGS: 249 14:42:52 -197.736254 0.064815 BFGS: 250 14:42:53 -197.736470 0.074533 BFGS: 251 14:42:53 -197.736726 0.073779 BFGS: 252 14:42:53 -197.737080 0.068407 BFGS: 253 14:42:53 -197.737558 0.066182 BFGS: 254 14:42:53 -197.738166 0.077210 BFGS: 255 14:42:54 -197.738899 0.086888 BFGS: 256 14:42:54 -197.739751 0.095272 BFGS: 257 14:42:54 -197.740713 0.102460 BFGS: 258 14:42:54 -197.741776 0.108551 BFGS: 259 14:42:55 -197.742933 0.113635 BFGS: 260 14:42:55 -197.744177 0.117792 BFGS: 261 14:42:55 -197.745500 0.121088 BFGS: 262 14:42:55 -197.746895 0.123582 BFGS: 263 14:42:55 -197.748358 0.125321 BFGS: 264 14:42:56 -197.749882 0.126347 BFGS: 265 14:42:56 -197.751460 0.126697 BFGS: 266 14:42:56 -197.753088 0.126400 BFGS: 267 14:42:56 -197.754727 0.125528 BFGS: 268 14:42:56 -197.756346 0.124194 BFGS: 269 14:42:57 -197.757944 0.122467 BFGS: 270 14:42:57 -197.759521 0.120385 BFGS: 271 14:42:57 -197.761074 0.117981 BFGS: 272 14:42:57 -197.762603 0.115284 BFGS: 273 14:42:57 -197.764105 0.112321 BFGS: 274 14:42:58 -197.765580 0.109115 BFGS: 275 14:42:58 -197.767026 0.105686 BFGS: 276 14:42:58 -197.768441 0.102055 BFGS: 277 14:42:58 -197.769825 0.098241 BFGS: 278 14:42:58 -197.771175 0.094259 BFGS: 279 14:42:58 -197.772490 0.090129 BFGS: 280 14:42:58 -197.773769 0.085864 BFGS: 281 14:42:58 -197.775011 0.081481 BFGS: 282 14:42:58 -197.776214 0.076994 BFGS: 283 14:42:58 -197.777378 0.072418 BFGS: 284 14:42:58 -197.778500 0.067768 BFGS: 285 14:42:58 -197.779580 0.063056 BFGS: 286 14:42:58 -197.780618 0.058298 BFGS: 287 14:42:58 -197.781611 0.053507 BFGS: 288 14:42:58 -197.782559 0.048695 BFGS: 289 14:42:58 -197.783461 0.043879 BFGS: 290 14:42:58 -197.784316 0.039072 BFGS: 291 14:42:59 -197.785123 0.034293 BFGS: 292 14:42:59 -197.785882 0.029557 BFGS: 293 14:42:59 -197.786592 0.027546 BFGS: 294 14:42:59 -197.787252 0.027839 BFGS: 295 14:42:59 -197.787861 0.028009 BFGS: 296 14:42:59 -197.788420 0.028040 BFGS: 297 14:42:59 -197.788926 0.027913 BFGS: 298 14:42:59 -197.789380 0.027604 BFGS: 299 14:42:59 -197.789781 0.027087 BFGS: 300 14:42:59 -197.790129 0.026330 BFGS: 301 14:42:59 -197.790423 0.025292 BFGS: 302 14:43:00 -197.790663 0.023918 BFGS: 303 14:43:00 -197.790848 0.022138 BFGS: 304 14:43:00 -197.790978 0.020924 BFGS: 305 14:43:00 -197.791054 0.018745 BFGS: 306 14:43:00 -197.791073 0.015111 BFGS: 307 14:43:00 -197.791035 0.010075 BFGS: 308 14:43:00 -197.791028 0.006829 BFGS: 309 14:43:01 -197.791001 0.002176 BFGS: 310 14:43:01 -197.790994 0.004505 BFGS: 311 14:43:01 -197.790990 0.001196 BFGS: 312 14:43:01 -197.790991 0.000620 BFGS: 313 14:43:01 -197.790991 0.000071 BFGS: 314 14:43:01 -197.790991 0.000008 BFGS: 315 14:43:01 -197.790991 0.000001 BFGS: 316 14:43:01 -197.790991 0.000000 BFGS: 317 14:43:01 -197.790991 0.000000 BFGS: 318 14:43:01 -197.790991 0.000000 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