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 16:59:43 -64.609553 28.1195 BFGS: 1 16:59:44 -85.566460 22.5990 BFGS: 2 16:59:44 -90.744199 20.9332 BFGS: 3 16:59:44 -95.671036 19.5953 BFGS: 4 16:59:44 -100.945548 18.7632 BFGS: 5 16:59:44 -105.352462 18.0904 BFGS: 6 16:59:44 -108.927785 17.4204 BFGS: 7 16:59:44 -112.232009 16.8177 BFGS: 8 16:59:44 -115.048350 16.3187 BFGS: 9 16:59:44 -117.505349 15.8746 BFGS: 10 16:59:45 -119.736555 15.5456 BFGS: 11 16:59:45 -121.849754 15.3096 BFGS: 12 16:59:45 -123.836927 15.0618 BFGS: 13 16:59:45 -125.775910 14.8414 BFGS: 14 16:59:45 -127.682769 14.6423 BFGS: 15 16:59:45 -129.559398 14.6673 BFGS: 16 16:59:45 -131.344655 14.4701 BFGS: 17 16:59:45 -133.110649 14.2758 BFGS: 18 16:59:45 -134.853402 14.0652 BFGS: 19 16:59:46 -136.561560 13.8781 BFGS: 20 16:59:46 -138.234548 13.6946 BFGS: 21 16:59:46 -139.866919 13.5142 BFGS: 22 16:59:46 -141.455035 13.3369 BFGS: 23 16:59:46 -142.997362 13.1621 BFGS: 24 16:59:46 -144.494191 12.9896 BFGS: 25 16:59:46 -145.947101 12.8192 BFGS: 26 16:59:46 -147.358421 12.6508 BFGS: 27 16:59:46 -148.730822 12.4844 BFGS: 28 16:59:47 -150.067027 12.3201 BFGS: 29 16:59:47 -151.369656 12.1578 BFGS: 30 16:59:47 -152.641139 11.9978 BFGS: 31 16:59:47 -153.883685 11.8401 BFGS: 32 16:59:47 -155.099279 11.6847 BFGS: 33 16:59:47 -156.289694 11.5318 BFGS: 34 16:59:47 -157.456513 11.3814 BFGS: 35 16:59:47 -158.601148 11.2336 BFGS: 36 16:59:47 -159.724861 11.0884 BFGS: 37 16:59:47 -160.828787 10.9459 BFGS: 38 16:59:47 -161.913949 10.8061 BFGS: 39 16:59:48 -162.981274 10.6690 BFGS: 40 16:59:48 -164.031605 10.5346 BFGS: 41 16:59:48 -165.065714 10.4030 BFGS: 42 16:59:48 -166.084310 10.2740 BFGS: 43 16:59:48 -167.088050 10.1478 BFGS: 44 16:59:48 -168.077542 10.0243 BFGS: 45 16:59:48 -169.053353 9.9035 BFGS: 46 16:59:48 -170.016016 9.7854 BFGS: 47 16:59:48 -170.966029 9.6699 BFGS: 48 16:59:48 -171.903865 9.5569 BFGS: 49 16:59:48 -172.829969 9.4466 BFGS: 50 16:59:49 -173.744768 9.3388 BFGS: 51 16:59:49 -174.648665 9.2334 BFGS: 52 16:59:49 -175.542046 9.1306 BFGS: 53 16:59:49 -176.425284 9.0302 BFGS: 54 16:59:49 -177.298735 8.9321 BFGS: 55 16:59:49 -178.162741 8.8364 BFGS: 56 16:59:49 -179.017637 8.7430 BFGS: 57 16:59:49 -179.863741 8.6519 BFGS: 58 16:59:49 -180.701368 8.5630 BFGS: 59 16:59:49 -181.530820 8.4763 BFGS: 60 16:59:49 -182.352392 8.3918 BFGS: 61 16:59:50 -183.166374 8.3093 BFGS: 62 16:59:50 -183.973048 8.2290 BFGS: 63 16:59:50 -184.772690 8.1507 BFGS: 64 16:59:50 -185.565572 8.0744 BFGS: 65 16:59:50 -186.351962 8.0001 BFGS: 66 16:59:50 -187.132123 7.9278 BFGS: 67 16:59:50 -187.906314 7.8574 BFGS: 68 16:59:50 -188.674793 7.7889 BFGS: 69 16:59:50 -189.437813 7.7222 BFGS: 70 16:59:50 -190.195626 7.6574 BFGS: 71 16:59:50 -190.948483 7.5944 BFGS: 72 16:59:51 -191.696630 7.5331 BFGS: 73 16:59:51 -192.440315 7.4737 BFGS: 74 16:59:51 -193.179781 7.4160 BFGS: 75 16:59:51 -193.915273 7.3600 BFGS: 76 16:59:51 -194.647031 7.3057 BFGS: 77 16:59:51 -195.375297 7.2531 BFGS: 78 16:59:51 -196.100308 7.2022 BFGS: 79 16:59:51 -196.822300 7.1529 BFGS: 80 16:59:51 -197.541509 7.1052 BFGS: 81 16:59:51 -198.258163 7.0591 BFGS: 82 16:59:52 -198.972491 7.0146 BFGS: 83 16:59:52 -199.684714 6.9717 BFGS: 84 16:59:52 -200.395052 6.9303 BFGS: 85 16:59:52 -201.103714 6.8904 BFGS: 86 16:59:52 -201.810906 6.8520 BFGS: 87 16:59:52 -202.516823 6.8151 BFGS: 88 16:59:52 -203.221652 6.7796 BFGS: 89 16:59:52 -203.925560 6.7452 BFGS: 90 16:59:52 -204.628374 6.7127 BFGS: 91 16:59:52 -205.330596 6.6813 BFGS: 92 16:59:52 -206.032380 6.6511 BFGS: 93 16:59:52 -206.733852 6.6222 BFGS: 94 16:59:53 -207.435119 6.5945 BFGS: 95 16:59:53 -208.136271 6.5681 BFGS: 96 16:59:53 -208.837382 6.5428 BFGS: 97 16:59:53 -209.538508 6.5186 BFGS: 98 16:59:53 -210.239689 6.4955 BFGS: 99 16:59:53 -210.940952 6.4735 BFGS: 100 16:59:53 -211.642306 6.4524 BFGS: 101 16:59:53 -212.343748 6.4324 BFGS: 102 16:59:53 -213.045263 6.4132 BFGS: 103 16:59:53 -213.746822 6.3949 BFGS: 104 16:59:53 -214.448391 6.3775 BFGS: 105 16:59:53 -215.149925 6.3610 BFGS: 106 16:59:54 -215.851376 6.3452 BFGS: 107 16:59:54 -216.552689 6.3302 BFGS: 108 16:59:54 -217.253813 6.3160 BFGS: 109 16:59:54 -217.954696 6.3026 BFGS: 110 16:59:54 -218.655288 6.2899 BFGS: 111 16:59:54 -219.355551 6.2781 BFGS: 112 16:59:54 -220.055454 6.2670 BFGS: 113 16:59:54 -220.754980 6.2568 BFGS: 114 16:59:54 -221.454130 6.2475 BFGS: 115 16:59:54 -222.152928 6.2392 BFGS: 116 16:59:54 -222.851422 6.2319 BFGS: 117 16:59:54 -223.549694 6.2258 BFGS: 118 16:59:54 -224.247862 6.2210 BFGS: 119 16:59:55 -224.946091 6.2178 BFGS: 120 16:59:55 -225.644598 6.2163 BFGS: 121 16:59:55 -226.343570 6.2143 BFGS: 122 16:59:55 -227.042965 6.2173 BFGS: 123 16:59:55 -227.743722 6.2232 BFGS: 124 16:59:55 -228.446803 6.2324 BFGS: 125 16:59:55 -229.153256 6.2409 BFGS: 126 16:59:55 -229.863730 6.2594 BFGS: 127 16:59:55 -230.582184 6.2845 BFGS: 128 16:59:55 -231.311670 6.3181 BFGS: 129 16:59:55 -232.056325 6.3633 BFGS: 130 16:59:55 -232.822137 6.4250 BFGS: 131 16:59:55 -233.618846 6.5126 BFGS: 132 16:59:56 -234.466052 6.6472 BFGS: 133 16:59:56 -235.421495 6.8914 BFGS: 134 16:59:56 -236.820228 7.4049 BFGS: 135 16:59:56 -237.322311 9.1918 BFGS: 136 16:59:56 -238.836631 7.2422 BFGS: 137 16:59:56 -239.954215 6.1354 BFGS: 138 16:59:56 -240.921016 5.5055 BFGS: 139 16:59:56 -241.807657 5.0267 BFGS: 140 16:59:56 -242.637060 4.5775 BFGS: 141 16:59:56 -243.420524 4.2122 BFGS: 142 16:59:56 -244.167579 4.1395 BFGS: 143 16:59:56 -244.887295 4.0768 BFGS: 144 16:59:57 -245.587750 4.0255 BFGS: 145 16:59:57 -246.276153 3.9869 BFGS: 146 16:59:57 -246.959299 3.9633 BFGS: 147 16:59:57 -247.644389 3.9588 BFGS: 148 16:59:57 -248.339953 3.9800 BFGS: 149 16:59:57 -249.071497 4.0713 BFGS: 150 16:59:57 -249.879862 4.2727 BFGS: 151 16:59:57 -250.824213 4.4556 BFGS: 152 16:59:57 -251.852317 4.8327 BFGS: 153 16:59:57 -252.773949 4.4402 BFGS: 154 16:59:58 -253.609348 4.0084 BFGS: 155 16:59:58 -254.477150 3.7904 BFGS: 156 16:59:58 -255.358358 3.6316 BFGS: 157 16:59:58 -256.264394 3.7240 BFGS: 158 16:59:58 -257.138019 3.7466 BFGS: 159 16:59:59 -257.997193 3.6843 BFGS: 160 16:59:59 -258.814332 3.3826 BFGS: 161 16:59:59 -259.544605 3.2634 BFGS: 162 16:59:59 -260.164703 3.1319 BFGS: 163 16:59:59 -260.749405 2.8975 BFGS: 164 16:59:59 -261.252080 2.5828 BFGS: 165 17:00:00 -261.677228 2.2546 BFGS: 166 17:00:00 -262.033350 1.9250 BFGS: 167 17:00:00 -262.330194 1.6969 BFGS: 168 17:00:00 -262.578146 1.6621 BFGS: 169 17:00:00 -262.763801 1.7573 BFGS: 170 17:00:00 -262.938344 1.8475 BFGS: 171 17:00:00 -263.079680 1.9105 BFGS: 172 17:00:00 -263.195133 1.9545 BFGS: 173 17:00:00 -263.312170 1.9901 BFGS: 174 17:00:01 -263.361271 1.9965 BFGS: 175 17:00:01 -263.457099 2.0201 BFGS: 176 17:00:01 -263.541794 2.0279 BFGS: 177 17:00:01 -263.621286 2.0276 BFGS: 178 17:00:01 -263.703401 2.0233 BFGS: 179 17:00:01 -263.769789 2.0118 BFGS: 180 17:00:01 -263.830762 1.9993 BFGS: 181 17:00:01 -263.906141 1.9893 BFGS: 182 17:00:02 -264.019139 2.0090 BFGS: 183 17:00:02 -264.091437 1.9783 BFGS: 184 17:00:02 -264.162998 1.9530 BFGS: 185 17:00:03 -264.222608 1.9288 BFGS: 186 17:00:03 -264.292726 1.9092 BFGS: 187 17:00:03 -264.362262 1.8893 BFGS: 188 17:00:04 -264.431276 1.8693 BFGS: 189 17:00:04 -264.499831 1.8491 BFGS: 190 17:00:04 -264.567999 1.8288 BFGS: 191 17:00:04 -264.635873 1.8083 BFGS: 192 17:00:04 -264.703588 1.7879 BFGS: 193 17:00:04 -264.771300 1.7670 BFGS: 194 17:00:04 -264.839495 1.7461 BFGS: 195 17:00:04 -264.908738 1.7255 BFGS: 196 17:00:05 -264.979666 1.7055 BFGS: 197 17:00:05 -265.013807 1.6533 BFGS: 198 17:00:05 -265.089964 1.6505 BFGS: 199 17:00:05 -265.170052 1.6416 BFGS: 200 17:00:06 -265.255431 1.6295 BFGS: 201 17:00:06 -265.347887 1.6156 BFGS: 202 17:00:06 -265.449999 1.6007 BFGS: 203 17:00:06 -265.565795 1.5850 BFGS: 204 17:00:07 -265.702094 1.5684 BFGS: 205 17:00:07 -265.871435 1.5507 BFGS: 206 17:00:08 -266.099062 1.5324 BFGS: 207 17:00:08 -266.398531 1.5185 BFGS: 208 17:00:09 -266.930398 1.7452 BFGS: 209 17:00:09 -267.730935 2.1103 BFGS: 210 17:00:10 -267.690763 4.8144 BFGS: 211 17:00:11 -268.223976 2.2740 BFGS: 212 17:00:11 -268.608327 4.1232 BFGS: 213 17:00:12 -268.911215 4.8112 BFGS: 214 17:00:12 -269.255013 5.1818 BFGS: 215 17:00:13 -269.559608 5.3505 BFGS: 216 17:00:13 -269.865257 5.4434 BFGS: 217 17:00:14 -270.171028 5.4897 BFGS: 218 17:00:14 -270.476283 5.5053 BFGS: 219 17:00:15 -270.778992 5.4972 BFGS: 220 17:00:15 -271.081309 5.4705 BFGS: 221 17:00:15 -271.382096 5.4284 BFGS: 222 17:00:16 -271.700658 5.3890 BFGS: 223 17:00:16 -271.998279 5.3122 BFGS: 224 17:00:17 -272.293865 5.2238 BFGS: 225 17:00:17 -272.598323 5.1334 BFGS: 226 17:00:17 -272.888932 5.0244 BFGS: 227 17:00:18 -273.186043 4.9005 BFGS: 228 17:00:18 -273.470044 4.7528 BFGS: 229 17:00:18 -273.763404 4.6057 BFGS: 230 17:00:19 -274.040560 4.4306 BFGS: 231 17:00:19 -274.313441 4.2425 BFGS: 232 17:00:20 -274.582531 4.0424 BFGS: 233 17:00:20 -274.847932 3.8299 BFGS: 234 17:00:21 -275.113344 3.6082 BFGS: 235 17:00:21 -275.372082 3.3689 BFGS: 236 17:00:21 -275.628130 3.1171 BFGS: 237 17:00:22 -275.882058 2.8534 BFGS: 238 17:00:22 -276.134473 2.7534 BFGS: 239 17:00:22 -276.385966 2.9353 BFGS: 240 17:00:23 -276.637034 3.1745 BFGS: 241 17:00:23 -276.889077 3.4129 BFGS: 242 17:00:24 -277.140168 3.6545 BFGS: 243 17:00:24 -277.391888 3.9004 BFGS: 244 17:00:24 -277.645262 4.1572 BFGS: 245 17:00:25 -277.902342 4.4331 BFGS: 246 17:00:25 -278.165801 4.7384 BFGS: 247 17:00:26 -278.432945 5.0882 BFGS: 248 17:00:26 -278.724181 5.5651 BFGS: 249 17:00:27 -278.997490 5.9489 BFGS: 250 17:00:27 -279.229533 6.4016 BFGS: 251 17:00:27 -279.452122 6.7673 BFGS: 252 17:00:28 -279.746816 7.0936 BFGS: 253 17:00:28 -280.003831 7.2393 BFGS: 254 17:00:29 -280.239093 7.3121 BFGS: 255 17:00:29 -280.465789 7.3529 BFGS: 256 17:00:30 -280.688462 7.3762 BFGS: 257 17:00:30 -280.909072 7.3879 BFGS: 258 17:00:30 -281.128568 7.3902 BFGS: 259 17:00:31 -281.347412 7.3840 BFGS: 260 17:00:31 -281.565801 7.3691 BFGS: 261 17:00:31 -281.783765 7.3453 BFGS: 262 17:00:32 -282.001214 7.3119 BFGS: 263 17:00:32 -282.217972 7.2684 BFGS: 264 17:00:32 -282.433802 7.2146 BFGS: 265 17:00:33 -282.648417 7.1503 BFGS: 266 17:00:33 -282.861531 7.0764 BFGS: 267 17:00:33 -283.072686 6.9917 BFGS: 268 17:00:34 -283.281722 6.8980 BFGS: 269 17:00:34 -283.488325 6.7961 BFGS: 270 17:00:34 -283.692213 6.6870 BFGS: 271 17:00:34 -283.893137 6.5716 BFGS: 272 17:00:35 -284.090876 6.4507 BFGS: 273 17:00:35 -284.285242 6.3252 BFGS: 274 17:00:36 -284.476076 6.1957 BFGS: 275 17:00:36 -284.663246 6.0630 BFGS: 276 17:00:36 -284.846648 5.9276 BFGS: 277 17:00:37 -285.026197 5.7901 BFGS: 278 17:00:37 -285.201833 5.6509 BFGS: 279 17:00:38 -285.373509 5.5105 BFGS: 280 17:00:38 -285.541196 5.3694 BFGS: 281 17:00:38 -285.704875 5.2278 BFGS: 282 17:00:38 -285.864537 5.0860 BFGS: 283 17:00:39 -286.020181 4.9444 BFGS: 284 17:00:39 -286.171808 4.8030 BFGS: 285 17:00:39 -286.319425 4.6622 BFGS: 286 17:00:40 -286.463041 4.5221 BFGS: 287 17:00:40 -286.602664 4.3827 BFGS: 288 17:00:40 -286.738304 4.2441 BFGS: 289 17:00:40 -286.869968 4.1065 BFGS: 290 17:00:40 -286.997663 3.9699 BFGS: 291 17:00:40 -287.121394 3.8342 BFGS: 292 17:00:41 -287.241164 3.6994 BFGS: 293 17:00:41 -287.356973 3.5657 BFGS: 294 17:00:41 -287.468819 3.4328 BFGS: 295 17:00:41 -287.576699 3.3008 BFGS: 296 17:00:41 -287.680605 3.1696 BFGS: 297 17:00:41 -287.780528 3.0392 BFGS: 298 17:00:41 -287.876458 2.9095 BFGS: 299 17:00:41 -287.968381 2.7804 BFGS: 300 17:00:42 -288.056281 2.6519 BFGS: 301 17:00:42 -288.140141 2.5239 BFGS: 302 17:00:42 -288.219940 2.3962 BFGS: 303 17:00:42 -288.295658 2.2688 BFGS: 304 17:00:43 -288.367270 2.1416 BFGS: 305 17:00:43 -288.434752 2.0145 BFGS: 306 17:00:43 -288.498075 1.8875 BFGS: 307 17:00:44 -288.557211 1.7603 BFGS: 308 17:00:44 -288.612128 1.6329 BFGS: 309 17:00:44 -288.662793 1.5052 BFGS: 310 17:00:45 -288.709170 1.3770 BFGS: 311 17:00:45 -288.751221 1.2481 BFGS: 312 17:00:46 -288.788904 1.1185 BFGS: 313 17:00:46 -288.822173 0.9878 BFGS: 314 17:00:47 -288.850979 0.8558 BFGS: 315 17:00:47 -288.875266 0.7470 BFGS: 316 17:00:48 -288.894973 0.6475 BFGS: 317 17:00:48 -288.910029 0.5443 BFGS: 318 17:00:48 -288.920361 0.4354 BFGS: 319 17:00:49 -288.925929 0.3387 BFGS: 320 17:00:49 -288.927432 0.2900 BFGS: 321 17:00:50 -288.929647 0.2307 BFGS: 322 17:00:50 -288.934685 0.1311 BFGS: 323 17:00:51 -288.940774 0.1449 BFGS: 324 17:00:51 -288.944801 0.1457 BFGS: 325 17:00:52 -288.947249 0.1345 BFGS: 326 17:00:52 -288.948247 0.1101 BFGS: 327 17:00:53 -288.949169 0.0957 BFGS: 328 17:00:53 -288.950118 0.1101 BFGS: 329 17:00:53 -288.950690 0.1110 BFGS: 330 17:00:54 -288.950973 0.0824 BFGS: 331 17:00:54 -288.951167 0.0416 BFGS: 332 17:00:55 -288.951323 0.0201 BFGS: 333 17:00:56 -288.951396 0.0179 BFGS: 334 17:00:56 -288.951414 0.0111 BFGS: 335 17:00:57 -288.951417 0.0036 BFGS: 336 17:00:57 -288.951418 0.0021 BFGS: 337 17:00:57 -288.951418 0.0021 BFGS: 338 17:00:58 -288.951418 0.0020 BFGS: 339 17:00:58 -288.951419 0.0016 BFGS: 340 17:00:58 -288.951419 0.0012 BFGS: 341 17:00:59 -288.951419 0.0005 BFGS: 342 17:00:59 -288.951419 0.0002 BFGS: 343 17:00:59 -288.951419 0.0001 BFGS: 344 17:00:59 -288.951419 0.0000 BFGS: 345 17:00:59 -288.951419 0.0000 BFGS: 346 17:01:00 -288.951419 0.0000 BFGS: 347 17:01:00 -288.951419 0.0000 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