element(s): ['B', 'O'] AFLOW prototype label: A6B_hR14_166_2h_c Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3924321', '2.2841279', '0.37747337', '0.79887759', '0.32372595', '0.99766476', '0.66683042'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O'] representative atom coordinates = [[0.15838388 0.84161612 0.64049371] [0.11027811 0.88972189 0.88738665] [0. 0. 0.37747337]] spacegroup = 166 cell = [[5.3924, 0, 0], [-2.6962, 4.6699553873672, 0], [0, 0, 12.317]] ========================================= Step Time Energy fmax BFGS: 0 11:17:27 -64.609553 28.119456 BFGS: 1 11:17:27 -85.566460 22.598988 BFGS: 2 11:17:27 -90.744199 20.933191 BFGS: 3 11:17:27 -95.671036 19.595341 BFGS: 4 11:17:27 -100.945548 18.763245 BFGS: 5 11:17:27 -105.352462 18.090440 BFGS: 6 11:17:28 -108.927785 17.420372 BFGS: 7 11:17:28 -112.232009 16.817731 BFGS: 8 11:17:28 -115.048350 16.318664 BFGS: 9 11:17:28 -117.505349 15.874588 BFGS: 10 11:17:28 -119.736555 15.545609 BFGS: 11 11:17:28 -121.849754 15.309595 BFGS: 12 11:17:28 -123.836927 15.061820 BFGS: 13 11:17:28 -125.775910 14.841372 BFGS: 14 11:17:28 -127.682769 14.642256 BFGS: 15 11:17:29 -129.559398 14.667251 BFGS: 16 11:17:29 -131.344655 14.470072 BFGS: 17 11:17:29 -133.110649 14.275755 BFGS: 18 11:17:29 -134.853402 14.065211 BFGS: 19 11:17:29 -136.561560 13.878135 BFGS: 20 11:17:29 -138.234548 13.694554 BFGS: 21 11:17:29 -139.866919 13.514234 BFGS: 22 11:17:29 -141.455035 13.336854 BFGS: 23 11:17:29 -142.997362 13.162062 BFGS: 24 11:17:30 -144.494191 12.989567 BFGS: 25 11:17:30 -145.947101 12.819177 BFGS: 26 11:17:30 -147.358421 12.650798 BFGS: 27 11:17:30 -148.730822 12.484419 BFGS: 28 11:17:30 -150.067027 12.320079 BFGS: 29 11:17:30 -151.369656 12.157849 BFGS: 30 11:17:30 -152.641139 11.997816 BFGS: 31 11:17:30 -153.883685 11.840071 BFGS: 32 11:17:30 -155.099279 11.684700 BFGS: 33 11:17:30 -156.289694 11.531783 BFGS: 34 11:17:31 -157.456513 11.381389 BFGS: 35 11:17:31 -158.601148 11.233579 BFGS: 36 11:17:31 -159.724861 11.088399 BFGS: 37 11:17:31 -160.828787 10.945887 BFGS: 38 11:17:31 -161.913949 10.806073 BFGS: 39 11:17:31 -162.981274 10.668975 BFGS: 40 11:17:31 -164.031605 10.534603 BFGS: 41 11:17:31 -165.065714 10.402962 BFGS: 42 11:17:31 -166.084310 10.274046 BFGS: 43 11:17:31 -167.088050 10.147847 BFGS: 44 11:17:31 -168.077542 10.024350 BFGS: 45 11:17:32 -169.053353 9.903535 BFGS: 46 11:17:32 -170.016016 9.785379 BFGS: 47 11:17:32 -170.966029 9.669855 BFGS: 48 11:17:32 -171.903865 9.556932 BFGS: 49 11:17:32 -172.829969 9.446580 BFGS: 50 11:17:32 -173.744768 9.338762 BFGS: 51 11:17:32 -174.648665 9.233445 BFGS: 52 11:17:32 -175.542046 9.130589 BFGS: 53 11:17:32 -176.425284 9.030158 BFGS: 54 11:17:32 -177.298735 8.932113 BFGS: 55 11:17:32 -178.162741 8.836414 BFGS: 56 11:17:33 -179.017637 8.743024 BFGS: 57 11:17:33 -179.863741 8.651902 BFGS: 58 11:17:33 -180.701368 8.563011 BFGS: 59 11:17:33 -181.530820 8.476313 BFGS: 60 11:17:33 -182.352392 8.391770 BFGS: 61 11:17:33 -183.166374 8.309346 BFGS: 62 11:17:33 -183.973048 8.229006 BFGS: 63 11:17:33 -184.772690 8.150714 BFGS: 64 11:17:33 -185.565572 8.074437 BFGS: 65 11:17:33 -186.351962 8.000144 BFGS: 66 11:17:33 -187.132123 7.927802 BFGS: 67 11:17:34 -187.906314 7.857382 BFGS: 68 11:17:34 -188.674793 7.788855 BFGS: 69 11:17:34 -189.437813 7.722193 BFGS: 70 11:17:34 -190.195626 7.657371 BFGS: 71 11:17:34 -190.948483 7.594362 BFGS: 72 11:17:34 -191.696630 7.533143 BFGS: 73 11:17:34 -192.440315 7.473690 BFGS: 74 11:17:34 -193.179781 7.415982 BFGS: 75 11:17:34 -193.915273 7.359997 BFGS: 76 11:17:34 -194.647031 7.305713 BFGS: 77 11:17:34 -195.375297 7.253111 BFGS: 78 11:17:35 -196.100308 7.202171 BFGS: 79 11:17:35 -196.822300 7.152873 BFGS: 80 11:17:35 -197.541509 7.105196 BFGS: 81 11:17:35 -198.258163 7.059122 BFGS: 82 11:17:35 -198.972491 7.014629 BFGS: 83 11:17:35 -199.684714 6.971696 BFGS: 84 11:17:35 -200.395052 6.930301 BFGS: 85 11:17:35 -201.103714 6.890420 BFGS: 86 11:17:35 -201.810906 6.852029 BFGS: 87 11:17:35 -202.516823 6.815102 BFGS: 88 11:17:35 -203.221652 6.779611 BFGS: 89 11:17:35 -203.925560 6.745213 BFGS: 90 11:17:36 -204.628374 6.712665 BFGS: 91 11:17:36 -205.330596 6.681259 BFGS: 92 11:17:36 -206.032380 6.651104 BFGS: 93 11:17:36 -206.733852 6.622208 BFGS: 94 11:17:36 -207.435119 6.594549 BFGS: 95 11:17:36 -208.136271 6.568093 BFGS: 96 11:17:36 -208.837382 6.542801 BFGS: 97 11:17:36 -209.538508 6.518631 BFGS: 98 11:17:36 -210.239689 6.495543 BFGS: 99 11:17:36 -210.940952 6.473496 BFGS: 100 11:17:36 -211.642306 6.452449 BFGS: 101 11:17:36 -212.343748 6.432365 BFGS: 102 11:17:37 -213.045263 6.413205 BFGS: 103 11:17:37 -213.746822 6.394937 BFGS: 104 11:17:37 -214.448391 6.377528 BFGS: 105 11:17:37 -215.149925 6.360951 BFGS: 106 11:17:37 -215.851376 6.345182 BFGS: 107 11:17:37 -216.552689 6.330204 BFGS: 108 11:17:37 -217.253813 6.316005 BFGS: 109 11:17:37 -217.954696 6.302578 BFGS: 110 11:17:37 -218.655288 6.289928 BFGS: 111 11:17:37 -219.355551 6.278065 BFGS: 112 11:17:37 -220.055454 6.267014 BFGS: 113 11:17:37 -220.754980 6.256810 BFGS: 114 11:17:37 -221.454130 6.247506 BFGS: 115 11:17:38 -222.152928 6.239172 BFGS: 116 11:17:38 -222.851422 6.231898 BFGS: 117 11:17:38 -223.549694 6.225803 BFGS: 118 11:17:38 -224.247862 6.221036 BFGS: 119 11:17:38 -224.946091 6.217783 BFGS: 120 11:17:38 -225.644598 6.216277 BFGS: 121 11:17:38 -226.343570 6.214300 BFGS: 122 11:17:38 -227.042965 6.217310 BFGS: 123 11:17:38 -227.743722 6.223166 BFGS: 124 11:17:38 -228.446803 6.232447 BFGS: 125 11:17:38 -229.153256 6.240882 BFGS: 126 11:17:38 -229.863730 6.259385 BFGS: 127 11:17:38 -230.582184 6.284478 BFGS: 128 11:17:39 -231.311670 6.318118 BFGS: 129 11:17:39 -232.056325 6.363308 BFGS: 130 11:17:39 -232.822137 6.425029 BFGS: 131 11:17:39 -233.618846 6.512623 BFGS: 132 11:17:39 -234.466052 6.647159 BFGS: 133 11:17:39 -235.421495 6.891369 BFGS: 134 11:17:39 -236.820228 7.404940 BFGS: 135 11:17:39 -237.322311 9.191755 BFGS: 136 11:17:39 -238.836631 7.242169 BFGS: 137 11:17:39 -239.954215 6.135402 BFGS: 138 11:17:39 -240.921016 5.505513 BFGS: 139 11:17:39 -241.807657 5.026668 BFGS: 140 11:17:39 -242.637060 4.577484 BFGS: 141 11:17:40 -243.420524 4.212242 BFGS: 142 11:17:40 -244.167579 4.139531 BFGS: 143 11:17:40 -244.887295 4.076766 BFGS: 144 11:17:40 -245.587750 4.025511 BFGS: 145 11:17:40 -246.276153 3.986922 BFGS: 146 11:17:40 -246.959299 3.963254 BFGS: 147 11:17:40 -247.644389 3.958825 BFGS: 148 11:17:40 -248.339953 3.979980 BFGS: 149 11:17:40 -249.071497 4.071287 BFGS: 150 11:17:40 -249.879862 4.272658 BFGS: 151 11:17:40 -250.824213 4.455595 BFGS: 152 11:17:40 -251.852317 4.832719 BFGS: 153 11:17:40 -252.773949 4.440165 BFGS: 154 11:17:40 -253.609348 4.008414 BFGS: 155 11:17:41 -254.477150 3.790373 BFGS: 156 11:17:41 -255.358358 3.631574 BFGS: 157 11:17:41 -256.264394 3.723983 BFGS: 158 11:17:41 -257.138019 3.746605 BFGS: 159 11:17:41 -257.997193 3.684315 BFGS: 160 11:17:41 -258.814332 3.382629 BFGS: 161 11:17:41 -259.544605 3.263422 BFGS: 162 11:17:42 -260.164703 3.131857 BFGS: 163 11:17:42 -260.749405 2.897465 BFGS: 164 11:17:42 -261.252080 2.582780 BFGS: 165 11:17:42 -261.677228 2.254636 BFGS: 166 11:17:43 -262.033350 1.925006 BFGS: 167 11:17:43 -262.330194 1.696907 BFGS: 168 11:17:43 -262.578146 1.662142 BFGS: 169 11:17:43 -262.763801 1.757306 BFGS: 170 11:17:44 -262.938344 1.847515 BFGS: 171 11:17:44 -263.079680 1.910518 BFGS: 172 11:17:44 -263.195133 1.954487 BFGS: 173 11:17:44 -263.312170 1.990076 BFGS: 174 11:17:45 -263.361271 1.996521 BFGS: 175 11:17:45 -263.457099 2.020082 BFGS: 176 11:17:45 -263.541794 2.027911 BFGS: 177 11:17:45 -263.621286 2.027636 BFGS: 178 11:17:46 -263.703401 2.023337 BFGS: 179 11:17:46 -263.769789 2.011779 BFGS: 180 11:17:47 -263.830762 1.999344 BFGS: 181 11:17:47 -263.906141 1.989299 BFGS: 182 11:17:47 -264.019139 2.009041 BFGS: 183 11:17:47 -264.091437 1.978339 BFGS: 184 11:17:47 -264.162998 1.953010 BFGS: 185 11:17:48 -264.222608 1.928824 BFGS: 186 11:17:48 -264.292726 1.909150 BFGS: 187 11:17:48 -264.362262 1.889329 BFGS: 188 11:17:48 -264.431276 1.869323 BFGS: 189 11:17:48 -264.499831 1.849128 BFGS: 190 11:17:48 -264.567999 1.828770 BFGS: 191 11:17:49 -264.635873 1.808309 BFGS: 192 11:17:49 -264.703588 1.787907 BFGS: 193 11:17:49 -264.771300 1.767015 BFGS: 194 11:17:49 -264.839495 1.746079 BFGS: 195 11:17:49 -264.908738 1.725492 BFGS: 196 11:17:49 -264.979666 1.705526 BFGS: 197 11:17:50 -265.013807 1.653311 BFGS: 198 11:17:50 -265.089964 1.650492 BFGS: 199 11:17:50 -265.170052 1.641627 BFGS: 200 11:17:50 -265.255431 1.629502 BFGS: 201 11:17:50 -265.347887 1.615625 BFGS: 202 11:17:50 -265.449999 1.600708 BFGS: 203 11:17:51 -265.565795 1.584978 BFGS: 204 11:17:51 -265.702094 1.568359 BFGS: 205 11:17:51 -265.871435 1.550684 BFGS: 206 11:17:52 -266.099062 1.532447 BFGS: 207 11:17:53 -266.398531 1.518474 BFGS: 208 11:17:53 -266.930398 1.745173 BFGS: 209 11:17:54 -267.730935 2.110277 BFGS: 210 11:17:54 -267.690763 4.814395 BFGS: 211 11:17:55 -268.223976 2.274019 BFGS: 212 11:17:55 -268.608327 4.123185 BFGS: 213 11:17:56 -268.911215 4.811207 BFGS: 214 11:17:56 -269.255013 5.181842 BFGS: 215 11:17:57 -269.559608 5.350534 BFGS: 216 11:17:57 -269.865257 5.443373 BFGS: 217 11:17:57 -270.171028 5.489718 BFGS: 218 11:17:57 -270.476283 5.505328 BFGS: 219 11:17:58 -270.778992 5.497198 BFGS: 220 11:17:58 -271.081309 5.470545 BFGS: 221 11:17:58 -271.382096 5.428359 BFGS: 222 11:17:58 -271.700658 5.389037 BFGS: 223 11:17:59 -271.998279 5.312183 BFGS: 224 11:17:59 -272.293865 5.223769 BFGS: 225 11:17:59 -272.598323 5.133387 BFGS: 226 11:18:00 -272.888932 5.024373 BFGS: 227 11:18:00 -273.186043 4.900496 BFGS: 228 11:18:00 -273.470044 4.752762 BFGS: 229 11:18:01 -273.763404 4.605690 BFGS: 230 11:18:01 -274.040560 4.430575 BFGS: 231 11:18:02 -274.313441 4.242472 BFGS: 232 11:18:02 -274.582531 4.042374 BFGS: 233 11:18:03 -274.847932 3.829864 BFGS: 234 11:18:03 -275.113344 3.608244 BFGS: 235 11:18:03 -275.372082 3.368894 BFGS: 236 11:18:04 -275.628130 3.117118 BFGS: 237 11:18:04 -275.882058 2.853446 BFGS: 238 11:18:05 -276.134473 2.753373 BFGS: 239 11:18:05 -276.385966 2.935299 BFGS: 240 11:18:05 -276.637034 3.174513 BFGS: 241 11:18:06 -276.889077 3.412875 BFGS: 242 11:18:06 -277.140168 3.654484 BFGS: 243 11:18:07 -277.391888 3.900414 BFGS: 244 11:18:07 -277.645262 4.157209 BFGS: 245 11:18:08 -277.902342 4.433087 BFGS: 246 11:18:08 -278.165801 4.738414 BFGS: 247 11:18:09 -278.432945 5.088222 BFGS: 248 11:18:09 -278.724181 5.565148 BFGS: 249 11:18:09 -278.997490 5.948935 BFGS: 250 11:18:09 -279.229533 6.401558 BFGS: 251 11:18:09 -279.452122 6.767290 BFGS: 252 11:18:10 -279.746816 7.093623 BFGS: 253 11:18:10 -280.003831 7.239328 BFGS: 254 11:18:11 -280.239093 7.312071 BFGS: 255 11:18:11 -280.465789 7.352876 BFGS: 256 11:18:11 -280.688462 7.376204 BFGS: 257 11:18:12 -280.909072 7.387867 BFGS: 258 11:18:12 -281.128568 7.390207 BFGS: 259 11:18:12 -281.347412 7.383976 BFGS: 260 11:18:12 -281.565801 7.369141 BFGS: 261 11:18:13 -281.783765 7.345290 BFGS: 262 11:18:13 -282.001214 7.311883 BFGS: 263 11:18:14 -282.217972 7.268426 BFGS: 264 11:18:14 -282.433802 7.214598 BFGS: 265 11:18:14 -282.648417 7.150341 BFGS: 266 11:18:15 -282.861531 7.076380 BFGS: 267 11:18:15 -283.072686 6.991730 BFGS: 268 11:18:15 -283.281722 6.898018 BFGS: 269 11:18:16 -283.488325 6.796135 BFGS: 270 11:18:16 -283.692213 6.687014 BFGS: 271 11:18:16 -283.893137 6.571575 BFGS: 272 11:18:16 -284.090876 6.450688 BFGS: 273 11:18:17 -284.285242 6.325151 BFGS: 274 11:18:17 -284.476076 6.195691 BFGS: 275 11:18:17 -284.663246 6.062965 BFGS: 276 11:18:18 -284.846648 5.927572 BFGS: 277 11:18:18 -285.026197 5.790053 BFGS: 278 11:18:18 -285.201833 5.650897 BFGS: 279 11:18:18 -285.373509 5.510545 BFGS: 280 11:18:19 -285.541196 5.369390 BFGS: 281 11:18:19 -285.704875 5.227780 BFGS: 282 11:18:19 -285.864537 5.086017 BFGS: 283 11:18:20 -286.020181 4.944363 BFGS: 284 11:18:20 -286.171808 4.803038 BFGS: 285 11:18:20 -286.319425 4.662222 BFGS: 286 11:18:20 -286.463041 4.522064 BFGS: 287 11:18:21 -286.602664 4.382677 BFGS: 288 11:18:21 -286.738304 4.244146 BFGS: 289 11:18:21 -286.869968 4.106532 BFGS: 290 11:18:22 -286.997663 3.969869 BFGS: 291 11:18:22 -287.121394 3.834173 BFGS: 292 11:18:22 -287.241164 3.699443 BFGS: 293 11:18:23 -287.356973 3.565659 BFGS: 294 11:18:23 -287.468819 3.432793 BFGS: 295 11:18:23 -287.576699 3.300801 BFGS: 296 11:18:23 -287.680605 3.169633 BFGS: 297 11:18:24 -287.780528 3.039229 BFGS: 298 11:18:24 -287.876458 2.909523 BFGS: 299 11:18:24 -287.968381 2.780443 BFGS: 300 11:18:25 -288.056281 2.651912 BFGS: 301 11:18:25 -288.140141 2.523850 BFGS: 302 11:18:25 -288.219940 2.396172 BFGS: 303 11:18:25 -288.295658 2.268788 BFGS: 304 11:18:26 -288.367270 2.141607 BFGS: 305 11:18:26 -288.434752 2.014531 BFGS: 306 11:18:26 -288.498075 1.887461 BFGS: 307 11:18:26 -288.557211 1.760289 BFGS: 308 11:18:27 -288.612128 1.632901 BFGS: 309 11:18:27 -288.662793 1.505172 BFGS: 310 11:18:27 -288.709170 1.376965 BFGS: 311 11:18:28 -288.751221 1.248125 BFGS: 312 11:18:28 -288.788904 1.118468 BFGS: 313 11:18:28 -288.822173 0.987773 BFGS: 314 11:18:28 -288.850979 0.855754 BFGS: 315 11:18:29 -288.875266 0.746955 BFGS: 316 11:18:29 -288.894973 0.647465 BFGS: 317 11:18:29 -288.910029 0.544276 BFGS: 318 11:18:30 -288.920361 0.435440 BFGS: 319 11:18:30 -288.925929 0.338658 BFGS: 320 11:18:30 -288.927432 0.290018 BFGS: 321 11:18:31 -288.929647 0.230696 BFGS: 322 11:18:31 -288.934685 0.131103 BFGS: 323 11:18:31 -288.940774 0.144931 BFGS: 324 11:18:32 -288.944801 0.145682 BFGS: 325 11:18:32 -288.947249 0.134499 BFGS: 326 11:18:33 -288.948247 0.110052 BFGS: 327 11:18:33 -288.949169 0.095709 BFGS: 328 11:18:34 -288.950118 0.110077 BFGS: 329 11:18:34 -288.950690 0.110974 BFGS: 330 11:18:34 -288.950973 0.082384 BFGS: 331 11:18:35 -288.951167 0.041580 BFGS: 332 11:18:35 -288.951323 0.020110 BFGS: 333 11:18:35 -288.951396 0.017929 BFGS: 334 11:18:36 -288.951414 0.011059 BFGS: 335 11:18:36 -288.951417 0.003611 BFGS: 336 11:18:36 -288.951418 0.002075 BFGS: 337 11:18:37 -288.951418 0.002129 BFGS: 338 11:18:37 -288.951418 0.002025 BFGS: 339 11:18:37 -288.951419 0.001599 BFGS: 340 11:18:38 -288.951419 0.001192 BFGS: 341 11:18:38 -288.951419 0.000533 BFGS: 342 11:18:39 -288.951419 0.000180 BFGS: 343 11:18:39 -288.951419 0.000063 BFGS: 344 11:18:39 -288.951419 0.000028 BFGS: 345 11:18:39 -288.951419 0.000002 BFGS: 346 11:18:40 -288.951419 0.000000 BFGS: 347 11:18:40 -288.951419 0.000000 Minimization converged after 347 steps. Maximum force component: 3.4888704670812423e-09 eV/Angstrom Maximum stress component: 1.0544158755454874e-10 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', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.15456987 0.84543013 0.64055456] [0.15456987 0.30913975 0.64055456] [0.69086025 0.84543013 0.64055456] [0.84543013 0.15456987 0.35944544] [0.30913975 0.15456987 0.35944544] [0.84543013 0.69086025 0.35944544] [0.82123654 0.17876346 0.97388789] [0.82123654 0.64247308 0.97388789] [0.35752692 0.17876346 0.97388789] [0.51209679 0.48790321 0.69277878] [0.97580641 0.48790321 0.69277878] [0.51209679 0.02419359 0.69277878] [0.48790321 0.51209679 0.30722122] [0.48790321 0.97580641 0.30722122] [0.02419359 0.51209679 0.30722122] [0.17876346 0.82123654 0.02611211] [0.64247308 0.82123654 0.02611211] [0.17876346 0.35752692 0.02611211] [0.11056975 0.88943025 0.88900917] [0.11056975 0.22113949 0.88900917] [0.77886051 0.88943025 0.88900917] [0.88943025 0.11056975 0.11099083] [0.22113949 0.11056975 0.11099083] [0.88943025 0.77886051 0.11099083] [0.77723641 0.22276359 0.2223425 ] [0.77723641 0.55447282 0.2223425 ] [0.44552718 0.22276359 0.2223425 ] [0.55609692 0.44390308 0.44432417] [0.88780616 0.44390308 0.44432417] [0.55609692 0.11219384 0.44432417] [0.44390308 0.55609692 0.55567583] [0.44390308 0.88780616 0.55567583] [0.11219384 0.55609692 0.55567583] [0.22276359 0.77723641 0.7776575 ] [0.55447282 0.77723641 0.7776575 ] [0.22276359 0.44552718 0.7776575 ] [1. 1. 0.36795747] [1. 1. 0.63204253] [0.66666667 0.33333333 0.70129081] [0.66666667 0.33333333 0.96537586] [0.33333333 0.66666667 0.03462414] [0.33333333 0.66666667 0.29870919]] cellpar = Cell([[6.535454345934224, -1.6145601748390534e-17, 1.2416576085356958e-17], [-3.267727172967112, 5.659869488852454, -6.475754555975061e-18], [2.8638856217026087e-17, 5.292864699238267e-16, 14.506513302966665]]) forces = [[ 1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-1.58754811e-25 1.53130944e-09 9.98975694e-10] [-1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-1.32615288e-09 7.65654720e-10 -9.98975694e-10] [ 1.32615288e-09 7.65654720e-10 -9.98975694e-10] [ 3.27692346e-25 -1.53130944e-09 -9.98975694e-10] [ 1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-1.96612429e-25 1.53130944e-09 9.98975694e-10] [-1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-1.32615288e-09 7.65654720e-10 -9.98975694e-10] [ 1.32615288e-09 7.65654720e-10 -9.98975694e-10] [-4.80403419e-26 -1.53130944e-09 -9.98975694e-10] [ 1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-3.65549964e-25 1.53130944e-09 9.98975694e-10] [-1.32615288e-09 -7.65654720e-10 9.98975694e-10] [-1.32615288e-09 7.65654720e-10 -9.98975694e-10] [ 1.32615288e-09 7.65654720e-10 -9.98975694e-10] [ 3.65549964e-25 -1.53130944e-09 -9.98975694e-10] [ 3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [ 8.25010159e-25 3.48887047e-09 -2.41172692e-12] [-3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [-3.02145046e-09 1.74443523e-09 2.41172692e-12] [ 3.02145046e-09 1.74443523e-09 2.41172692e-12] [ 1.12899817e-25 -3.48887047e-09 2.41172692e-12] [ 3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [ 3.00690490e-25 3.48887047e-09 -2.41172692e-12] [-3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [-3.02145046e-09 1.74443523e-09 2.41172692e-12] [ 3.02145046e-09 1.74443523e-09 2.41172692e-12] [-1.16288523e-24 -3.48887047e-09 2.41172692e-12] [ 3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [-7.88649958e-25 3.48887047e-09 -2.41172692e-12] [-3.02145046e-09 -1.74443523e-09 -2.41172692e-12] [-3.02145046e-09 1.74443523e-09 2.41172692e-12] [ 3.02145046e-09 1.74443523e-09 2.41172692e-12] [ 1.20224026e-24 -3.48887047e-09 2.41172692e-12] [-1.91754359e-27 -3.53833272e-26 -9.69557301e-10] [ 1.92785472e-27 3.53674522e-26 9.69557301e-10] [-1.91725717e-27 -3.53853116e-26 -9.69557301e-10] [ 1.93702017e-27 3.53674522e-26 9.69557301e-10] [-1.92785472e-27 -3.53674522e-26 -9.69557301e-10] [ 1.93243745e-27 3.53674522e-26 9.69557301e-10]] stress = [-1.05441588e-10 -1.05441588e-10 -3.77446895e-11 -5.33096136e-29 -1.07066884e-27 2.03974451e-26] energy per atom = -6.847503059822488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0