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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:19:00 -453.883654 18.8789 BFGS: 1 16:19:00 -469.263503 7.3365 BFGS: 2 16:19:01 -470.423041 7.0998 BFGS: 3 16:19:01 -471.597581 6.9109 BFGS: 4 16:19:01 -472.621844 6.6521 BFGS: 5 16:19:01 -473.731662 6.4358 BFGS: 6 16:19:01 -474.826835 6.2894 BFGS: 7 16:19:01 -475.911025 6.1333 BFGS: 8 16:19:01 -476.983788 5.9669 BFGS: 9 16:19:01 -478.044432 5.7893 BFGS: 10 16:19:01 -479.092256 5.5993 BFGS: 11 16:19:01 -480.110613 5.3990 BFGS: 12 16:19:01 -481.071829 5.1941 BFGS: 13 16:19:01 -481.974829 4.9857 BFGS: 14 16:19:01 -482.819675 4.7753 BFGS: 15 16:19:02 -483.607584 4.5646 BFGS: 16 16:19:02 -484.340879 4.3553 BFGS: 17 16:19:02 -485.022886 4.1490 BFGS: 18 16:19:02 -485.659861 4.1262 BFGS: 19 16:19:02 -486.250689 4.2034 BFGS: 20 16:19:02 -486.804851 4.2808 BFGS: 21 16:19:02 -487.328113 4.3545 BFGS: 22 16:19:02 -487.825865 4.4250 BFGS: 23 16:19:02 -488.303196 4.4922 BFGS: 24 16:19:02 -488.764685 4.5563 BFGS: 25 16:19:02 -489.214255 4.6174 BFGS: 26 16:19:03 -489.655055 4.6758 BFGS: 27 16:19:03 -490.089401 4.7318 BFGS: 28 16:19:03 -490.518804 4.7859 BFGS: 29 16:19:03 -490.944175 4.8387 BFGS: 30 16:19:03 -491.366217 4.8908 BFGS: 31 16:19:03 -491.785794 4.9430 BFGS: 32 16:19:03 -492.204213 4.9963 BFGS: 33 16:19:03 -492.624080 5.0452 BFGS: 34 16:19:03 -493.044304 5.0929 BFGS: 35 16:19:03 -493.466621 5.1368 BFGS: 36 16:19:03 -493.893080 5.1775 BFGS: 37 16:19:03 -494.326255 5.2148 BFGS: 38 16:19:04 -494.769055 5.2484 BFGS: 39 16:19:04 -495.224612 5.2778 BFGS: 40 16:19:04 -495.696151 5.3026 BFGS: 41 16:19:04 -496.187056 5.3222 BFGS: 42 16:19:04 -496.702572 5.3354 BFGS: 43 16:19:04 -497.246848 5.3415 BFGS: 44 16:19:04 -497.817898 5.3406 BFGS: 45 16:19:04 -498.416171 5.3317 BFGS: 46 16:19:04 -499.039853 5.3163 BFGS: 47 16:19:04 -499.663387 5.3053 BFGS: 48 16:19:05 -500.288020 5.2849 BFGS: 49 16:19:05 -500.912445 5.2576 BFGS: 50 16:19:05 -501.535815 5.2226 BFGS: 51 16:19:05 -502.157167 5.1797 BFGS: 52 16:19:05 -502.775533 5.1289 BFGS: 53 16:19:05 -503.389927 5.0698 BFGS: 54 16:19:05 -503.999354 5.0025 BFGS: 55 16:19:05 -504.602819 4.9269 BFGS: 56 16:19:05 -505.199332 4.8428 BFGS: 57 16:19:05 -505.787918 4.7504 BFGS: 58 16:19:06 -506.367625 4.6497 BFGS: 59 16:19:06 -506.937535 4.5407 BFGS: 60 16:19:06 -507.496773 4.4236 BFGS: 61 16:19:06 -508.044521 4.2988 BFGS: 62 16:19:06 -508.580447 4.1726 BFGS: 63 16:19:06 -509.104230 4.0426 BFGS: 64 16:19:06 -509.615048 3.9473 BFGS: 65 16:19:06 -510.111618 4.1616 BFGS: 66 16:19:06 -510.594122 4.3820 BFGS: 67 16:19:06 -511.062229 4.6075 BFGS: 68 16:19:07 -511.515837 4.8378 BFGS: 69 16:19:07 -511.957424 5.1259 BFGS: 70 16:19:07 -512.382337 5.3526 BFGS: 71 16:19:07 -512.795737 5.5949 BFGS: 72 16:19:07 -513.195378 5.8380 BFGS: 73 16:19:07 -513.582207 6.0834 BFGS: 74 16:19:07 -513.956853 6.3302 BFGS: 75 16:19:07 -514.320120 6.5780 BFGS: 76 16:19:07 -514.673144 6.8372 BFGS: 77 16:19:07 -515.016476 7.0829 BFGS: 78 16:19:07 -515.352229 7.3407 BFGS: 79 16:19:07 -515.680173 7.5853 BFGS: 80 16:19:07 -516.002188 7.8312 BFGS: 81 16:19:07 -516.318936 8.0754 BFGS: 82 16:19:08 -516.631546 8.3183 BFGS: 83 16:19:08 -516.941040 8.5597 BFGS: 84 16:19:08 -517.248651 8.7996 BFGS: 85 16:19:08 -517.555269 9.0391 BFGS: 86 16:19:08 -517.861215 9.2758 BFGS: 87 16:19:08 -518.167523 9.5118 BFGS: 88 16:19:08 -518.474774 9.7470 BFGS: 89 16:19:08 -518.783475 9.9817 BFGS: 90 16:19:08 -519.093974 10.2163 BFGS: 91 16:19:08 -519.406386 10.4509 BFGS: 92 16:19:08 -519.720083 10.6850 BFGS: 93 16:19:08 -520.037269 10.9261 BFGS: 94 16:19:08 -520.358184 11.1708 BFGS: 95 16:19:08 -520.683610 11.4188 BFGS: 96 16:19:09 -521.014336 11.6975 BFGS: 97 16:19:09 -521.356445 11.9719 BFGS: 98 16:19:09 -521.703056 12.2260 BFGS: 99 16:19:09 -522.057588 12.4834 BFGS: 100 16:19:09 -522.420520 12.7422 BFGS: 101 16:19:09 -522.792716 13.0022 BFGS: 102 16:19:09 -523.174997 13.2630 BFGS: 103 16:19:09 -523.568185 13.5245 BFGS: 104 16:19:09 -523.973096 13.7863 BFGS: 105 16:19:09 -524.390528 14.0483 BFGS: 106 16:19:09 -524.821264 14.3101 BFGS: 107 16:19:09 -525.266780 14.5959 BFGS: 108 16:19:09 -525.732544 14.8684 BFGS: 109 16:19:09 -526.211079 15.1280 BFGS: 110 16:19:09 -526.705812 15.3870 BFGS: 111 16:19:09 -527.220760 15.6919 BFGS: 112 16:19:09 -527.752744 15.9557 BFGS: 113 16:19:09 -528.298359 16.2096 BFGS: 114 16:19:09 -528.858219 16.4605 BFGS: 115 16:19:10 -529.432680 16.7088 BFGS: 116 16:19:10 -530.022066 16.9544 BFGS: 117 16:19:10 -530.626678 17.1975 BFGS: 118 16:19:10 -531.246796 17.4382 BFGS: 119 16:19:10 -531.882680 17.6766 BFGS: 120 16:19:10 -532.534578 17.9129 BFGS: 121 16:19:10 -533.203416 18.1542 BFGS: 122 16:19:10 -533.890002 18.3874 BFGS: 123 16:19:10 -534.595037 18.6227 BFGS: 124 16:19:10 -535.319336 18.8551 BFGS: 125 16:19:10 -536.061575 19.0837 BFGS: 126 16:19:10 -536.821230 19.3085 BFGS: 127 16:19:10 -537.599022 19.5321 BFGS: 128 16:19:10 -538.395597 19.7556 BFGS: 129 16:19:10 -539.210325 19.9779 BFGS: 130 16:19:10 -540.044455 20.1989 BFGS: 131 16:19:10 -540.896943 20.4198 BFGS: 132 16:19:10 -541.768013 20.6408 BFGS: 133 16:19:10 -542.658317 20.8644 BFGS: 134 16:19:10 -543.568967 21.0873 BFGS: 135 16:19:10 -544.499035 21.3089 BFGS: 136 16:19:11 -545.448707 21.5308 BFGS: 137 16:19:11 -546.418239 21.7534 BFGS: 138 16:19:11 -547.407915 21.9770 BFGS: 139 16:19:11 -548.418035 22.2018 BFGS: 140 16:19:11 -549.448917 22.4279 BFGS: 141 16:19:11 -550.502478 22.6932 BFGS: 142 16:19:11 -551.578602 22.9239 BFGS: 143 16:19:11 -552.676711 23.1563 BFGS: 144 16:19:11 -553.797447 23.4120 BFGS: 145 16:19:11 -554.941956 23.6450 BFGS: 146 16:19:11 -556.109444 23.8826 BFGS: 147 16:19:11 -557.300534 24.1233 BFGS: 148 16:19:11 -558.515767 24.3670 BFGS: 149 16:19:11 -559.755680 24.6137 BFGS: 150 16:19:11 -561.020832 24.8637 BFGS: 151 16:19:11 -562.311813 25.1170 BFGS: 152 16:19:11 -563.629243 25.3738 BFGS: 153 16:19:11 -564.975007 25.6911 BFGS: 154 16:19:11 -566.349623 25.9523 BFGS: 155 16:19:11 -567.752500 26.2200 BFGS: 156 16:19:12 -569.184664 26.5025 BFGS: 157 16:19:12 -570.647899 26.7803 BFGS: 158 16:19:12 -572.142213 27.0631 BFGS: 159 16:19:12 -573.668551 27.3511 BFGS: 160 16:19:12 -575.227903 27.6445 BFGS: 161 16:19:12 -576.821466 27.9442 BFGS: 162 16:19:12 -578.450387 28.2498 BFGS: 163 16:19:12 -580.115757 28.5611 BFGS: 164 16:19:12 -581.818772 28.8787 BFGS: 165 16:19:12 -583.560743 29.2030 BFGS: 166 16:19:12 -585.343082 29.5343 BFGS: 167 16:19:12 -587.167305 29.8730 BFGS: 168 16:19:12 -589.035032 30.2194 BFGS: 169 16:19:12 -590.947997 30.5738 BFGS: 170 16:19:12 -592.908062 30.9367 BFGS: 171 16:19:12 -594.917221 31.3083 BFGS: 172 16:19:12 -596.973811 31.7221 BFGS: 173 16:19:12 -599.072655 32.1100 BFGS: 174 16:19:12 -601.217298 32.5452 BFGS: 175 16:19:12 -603.406120 32.9485 BFGS: 176 16:19:13 -605.643552 33.3614 BFGS: 177 16:19:13 -607.930922 33.7837 BFGS: 178 16:19:13 -610.270092 34.2159 BFGS: 179 16:19:13 -612.662568 34.6569 BFGS: 180 16:19:13 -615.111193 35.1081 BFGS: 181 16:19:13 -617.618347 35.5697 BFGS: 182 16:19:13 -620.186706 36.0422 BFGS: 183 16:19:13 -622.819232 36.5257 BFGS: 184 16:19:13 -625.519502 37.0253 BFGS: 185 16:19:13 -628.290729 37.5324 BFGS: 186 16:19:13 -631.136954 38.0518 BFGS: 187 16:19:13 -634.062554 38.5840 BFGS: 188 16:19:13 -637.072448 39.1324 BFGS: 189 16:19:13 -640.180492 39.6939 BFGS: 190 16:19:13 -643.383885 40.2696 BFGS: 191 16:19:13 -646.695005 40.8600 BFGS: 192 16:19:13 -650.113394 41.4644 BFGS: 193 16:19:14 -653.648054 42.0835 BFGS: 194 16:19:14 -657.312551 42.7512 BFGS: 195 16:19:14 -661.112431 43.4304 BFGS: 196 16:19:14 -665.064329 44.0973 BFGS: 197 16:19:14 -669.179154 44.8088 BFGS: 198 16:19:14 -673.473753 45.5073 BFGS: 199 16:19:14 -677.958499 46.2189 BFGS: 200 16:19:14 -682.650108 46.9416 BFGS: 201 16:19:14 -687.566209 47.6720 BFGS: 202 16:19:14 -692.724857 48.4051 BFGS: 203 16:19:14 -698.144677 49.1397 BFGS: 204 16:19:14 -703.842433 49.8528 BFGS: 205 16:19:14 -709.828180 50.5777 BFGS: 206 16:19:14 -716.094829 51.2062 BFGS: 207 16:19:14 -722.642049 51.7730 BFGS: 208 16:19:14 -729.436958 52.2112 BFGS: 209 16:19:14 -736.421650 52.5057 BFGS: 210 16:19:14 -743.470574 52.5201 BFGS: 211 16:19:15 -750.403598 52.2404 BFGS: 212 16:19:15 -757.003060 51.6332 BFGS: 213 16:19:15 -763.061833 50.7160 BFGS: 214 16:19:15 -768.455074 49.5652 BFGS: 215 16:19:15 -773.176393 48.2932 BFGS: 216 16:19:15 -777.317095 47.0323 BFGS: 217 16:19:15 -781.008197 45.8116 BFGS: 218 16:19:15 -784.378412 44.6899 BFGS: 219 16:19:15 -787.528746 43.6764 BFGS: 220 16:19:15 -790.532602 42.7650 BFGS: 221 16:19:15 -793.441438 41.9428 BFGS: 222 16:19:15 -796.292390 41.2762 BFGS: 223 16:19:15 -799.109672 40.5913 BFGS: 224 16:19:15 -801.912880 39.9520 BFGS: 225 16:19:15 -804.716192 39.3464 BFGS: 226 16:19:16 -807.530693 38.7639 BFGS: 227 16:19:16 -810.365179 38.1954 BFGS: 228 16:19:16 -813.228128 37.6441 BFGS: 229 16:19:16 -816.122623 37.0818 BFGS: 230 16:19:16 -819.053952 36.5127 BFGS: 231 16:19:16 -822.025548 35.9397 BFGS: 232 16:19:16 -825.038885 35.3849 BFGS: 233 16:19:16 -828.095687 34.7712 BFGS: 234 16:19:16 -831.197385 34.1367 BFGS: 235 16:19:16 -834.344489 33.4793 BFGS: 236 16:19:16 -837.537671 32.8011 BFGS: 237 16:19:16 -840.776562 32.0918 BFGS: 238 16:19:16 -844.003736 31.3679 BFGS: 239 16:19:16 -847.205583 30.6323 BFGS: 240 16:19:16 -850.386423 29.8954 BFGS: 241 16:19:16 -853.549059 29.1343 BFGS: 242 16:19:17 -856.696152 28.3593 BFGS: 243 16:19:17 -859.830086 27.5695 BFGS: 244 16:19:17 -862.954563 26.7573 BFGS: 245 16:19:17 -866.068248 26.0100 BFGS: 246 16:19:17 -869.174792 26.6129 BFGS: 247 16:19:17 -872.275008 27.2030 BFGS: 248 16:19:17 -875.369695 27.7805 BFGS: 249 16:19:17 -878.461319 28.3457 BFGS: 250 16:19:17 -881.548165 28.8985 BFGS: 251 16:19:17 -884.631566 29.4402 BFGS: 252 16:19:17 -887.711954 29.9707 BFGS: 253 16:19:17 -890.789729 30.4902 BFGS: 254 16:19:17 -893.868000 30.9987 BFGS: 255 16:19:17 -896.944726 31.5028 BFGS: 256 16:19:17 -900.019847 31.9912 BFGS: 257 16:19:18 -903.093136 32.4685 BFGS: 258 16:19:18 -906.167133 32.9409 BFGS: 259 16:19:18 -909.238639 33.3950 BFGS: 260 16:19:18 -912.310481 33.8395 BFGS: 261 16:19:18 -915.382577 34.2758 BFGS: 262 16:19:18 -918.454369 34.7011 BFGS: 263 16:19:18 -921.526312 35.1124 BFGS: 264 16:19:18 -924.597273 35.5166 BFGS: 265 16:19:18 -927.666722 35.9074 BFGS: 266 16:19:18 -930.734950 36.2851 BFGS: 267 16:19:18 -933.802081 36.6496 BFGS: 268 16:19:18 -936.869674 37.0032 BFGS: 269 16:19:18 -939.937205 37.3454 BFGS: 270 16:19:18 -943.002682 37.6710 BFGS: 271 16:19:18 -946.066588 37.9806 BFGS: 272 16:19:19 -949.129070 38.2712 BFGS: 273 16:19:19 -952.190462 38.5494 BFGS: 274 16:19:19 -955.250163 38.8106 BFGS: 275 16:19:19 -958.308123 39.0570 BFGS: 276 16:19:19 -961.364256 39.2885 BFGS: 277 16:19:19 -964.418483 39.4920 BFGS: 278 16:19:19 -967.471300 39.6785 BFGS: 279 16:19:19 -970.521790 39.8453 BFGS: 280 16:19:19 -973.569437 39.9910 BFGS: 281 16:19:19 -976.614996 40.1146 BFGS: 282 16:19:19 -979.658017 40.2070 BFGS: 283 16:19:19 -982.696318 40.2845 BFGS: 284 16:19:19 -985.730485 40.3333 BFGS: 285 16:19:19 -988.760344 40.5933 BFGS: 286 16:19:20 -991.783724 40.9311 BFGS: 287 16:19:20 -994.801040 41.2448 BFGS: 288 16:19:20 -997.812117 41.5337 BFGS: 289 16:19:20 -1000.815248 41.7967 BFGS: 290 16:19:20 -1003.809794 42.0314 BFGS: 291 16:19:20 -1006.794855 42.2357 BFGS: 292 16:19:20 -1009.769500 42.4072 BFGS: 293 16:19:20 -1012.732711 42.5432 BFGS: 294 16:19:20 -1015.683400 42.6408 BFGS: 295 16:19:20 -1018.622455 42.6998 BFGS: 296 16:19:20 -1021.544965 43.7020 BFGS: 297 16:19:20 -1024.451850 45.4355 BFGS: 298 16:19:20 -1027.341761 47.1378 BFGS: 299 16:19:21 -1030.212734 48.8288 BFGS: 300 16:19:21 -1033.064307 50.4301 BFGS: 301 16:19:21 -1035.895259 52.0282 BFGS: 302 16:19:21 -1038.702878 53.6097 BFGS: 303 16:19:21 -1041.485947 55.1394 BFGS: 304 16:19:21 -1044.245806 56.5809 BFGS: 305 16:19:21 -1046.980228 57.9688 BFGS: 306 16:19:21 -1049.690979 59.2625 BFGS: 307 16:19:21 -1052.383702 60.3923 BFGS: 308 16:19:21 -1055.051945 61.4429 BFGS: 309 16:19:21 -1057.704738 62.3298 BFGS: 310 16:19:21 -1060.349879 63.0157 BFGS: 311 16:19:21 -1062.998725 63.4529 BFGS: 312 16:19:22 -1065.668542 63.5773 BFGS: 313 16:19:22 -1068.385731 63.2999 BFGS: 314 16:19:22 -1071.142279 62.5031 BFGS: 315 16:19:22 -1073.711908 61.1656 BFGS: 316 16:19:22 -1076.156822 59.2488 BFGS: 317 16:19:22 -1078.528587 56.7407 BFGS: 318 16:19:22 -1080.861954 53.6572 BFGS: 319 16:19:22 -1083.171109 50.0402 BFGS: 320 16:19:22 -1085.449331 45.9525 BFGS: 321 16:19:22 -1087.671239 41.4710 BFGS: 322 16:19:22 -1089.796782 36.6813 BFGS: 323 16:19:22 -1091.776437 31.6715 BFGS: 324 16:19:22 -1093.556965 26.5265 BFGS: 325 16:19:23 -1095.086754 21.3226 BFGS: 326 16:19:23 -1096.320724 16.1350 BFGS: 327 16:19:23 -1097.219525 11.0154 BFGS: 328 16:19:23 -1097.736464 6.2406 BFGS: 329 16:19:23 -1097.901704 2.9551 BFGS: 330 16:19:23 -1097.937617 3.6053 BFGS: 331 16:19:23 -1097.994528 4.5815 BFGS: 332 16:19:23 -1098.006974 4.5562 BFGS: 333 16:19:23 -1098.013669 4.3326 BFGS: 334 16:19:23 -1098.020139 4.0589 BFGS: 335 16:19:23 -1098.027491 4.1845 BFGS: 336 16:19:23 -1098.031927 4.0825 BFGS: 337 16:19:23 -1098.033687 3.8574 BFGS: 338 16:19:24 -1098.034435 3.8217 BFGS: 339 16:19:24 -1098.034752 3.8867 BFGS: 340 16:19:24 -1098.034863 3.9117 BFGS: 341 16:19:24 -1098.034991 3.9530 BFGS: 342 16:19:24 -1098.035077 3.9678 BFGS: 343 16:19:24 -1098.035555 4.0193 BFGS: 344 16:19:24 -1098.036556 4.0819 BFGS: 345 16:19:24 -1098.039414 4.1866 BFGS: 346 16:19:24 -1098.046576 4.3321 BFGS: 347 16:19:24 -1098.065124 4.5224 BFGS: 348 16:19:24 -1098.110620 4.6973 BFGS: 349 16:19:24 -1098.213122 4.6415 BFGS: 350 16:19:24 -1098.390948 3.8761 BFGS: 351 16:19:24 -1098.566505 3.0026 BFGS: 352 16:19:24 -1098.681871 1.6934 BFGS: 353 16:19:25 -1098.705205 0.4197 BFGS: 354 16:19:25 -1098.707192 0.0204 BFGS: 355 16:19:25 -1098.707200 0.0027 BFGS: 356 16:19:25 -1098.707200 0.0004 BFGS: 357 16:19:25 -1098.707200 0.0001 BFGS: 358 16:19:25 -1098.707200 0.0000 BFGS: 359 16:19:25 -1098.707200 0.0000 BFGS: 360 16:19:25 -1098.707200 0.0000 BFGS: 361 16:19:25 -1098.707200 0.0000 Minimization converged after 361 steps. Maximum force component: 4.8660833100450246e-09 eV/Angstrom Maximum stress component: 2.125990889523883e-09 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 = [[3.14444327e-01 0.00000000e+00 0.00000000e+00] [6.85555673e-01 0.00000000e+00 2.64204016e-32] [9.35555673e-01 2.50000000e-01 2.50000000e-01] [5.64444327e-01 2.50000000e-01 2.50000000e-01] [3.14444327e-01 5.00000000e-01 5.00000000e-01] [6.85555673e-01 5.00000000e-01 5.00000000e-01] [9.35555673e-01 7.50000000e-01 7.50000000e-01] [5.64444327e-01 7.50000000e-01 7.50000000e-01] [8.14444327e-01 8.09583186e-32 5.00000000e-01] [1.85555673e-01 6.56227786e-32 5.00000000e-01] [4.35555673e-01 2.50000000e-01 7.50000000e-01] [6.44443267e-02 2.50000000e-01 7.50000000e-01] [8.14444327e-01 5.00000000e-01 5.85382800e-32] [1.85555673e-01 5.00000000e-01 0.00000000e+00] [4.35555673e-01 7.50000000e-01 2.50000000e-01] [6.44443267e-02 7.50000000e-01 2.50000000e-01] [3.65417842e-32 8.25622438e-01 2.46158118e-33] [0.00000000e+00 1.74377562e-01 4.45416258e-34] [2.50000000e-01 4.24377562e-01 2.50000000e-01] [2.50000000e-01 7.56224382e-02 2.50000000e-01] [0.00000000e+00 3.25622438e-01 5.00000000e-01] [3.65555713e-32 6.74377562e-01 5.00000000e-01] [2.50000000e-01 9.24377562e-01 7.50000000e-01] [2.50000000e-01 5.75622438e-01 7.50000000e-01] [5.00000000e-01 8.25622438e-01 5.00000000e-01] [5.00000000e-01 1.74377562e-01 5.00000000e-01] [7.50000000e-01 4.24377562e-01 7.50000000e-01] [7.50000000e-01 7.56224382e-02 7.50000000e-01] [5.00000000e-01 3.25622438e-01 0.00000000e+00] [5.00000000e-01 6.74377562e-01 0.00000000e+00] [7.50000000e-01 9.24377562e-01 2.50000000e-01] [7.50000000e-01 5.75622438e-01 2.50000000e-01]] cellpar = Cell([4.2630132148286775, 3.9268557666446244, 5.657469443862078]) forces = [[-4.86608331e-09 -6.19548599e-30 -2.00833041e-29] [ 4.86608331e-09 0.00000000e+00 -1.33888694e-29] [ 4.86608331e-09 0.00000000e+00 5.13239994e-29] [-4.86608331e-09 -3.09774299e-29 1.78518259e-29] [-4.86608331e-09 2.47819440e-29 0.00000000e+00] [ 4.86608331e-09 -4.95638879e-29 -4.46295647e-30] [ 4.86608331e-09 0.00000000e+00 -1.11573912e-29] [-4.86608331e-09 -8.05413179e-29 -1.78518259e-29] [-4.86608331e-09 4.95638879e-29 -8.92591293e-30] [ 4.86608331e-09 3.09774299e-29 1.78518259e-29] [ 4.86608331e-09 -1.85864580e-29 -1.78518259e-29] [-4.86608331e-09 2.47819440e-29 4.46295647e-30] [-4.86608331e-09 0.00000000e+00 -8.92591293e-30] [ 4.86608331e-09 6.19548599e-29 -3.57036517e-29] [ 4.86608331e-09 5.57593739e-29 3.79351300e-29] [-4.86608331e-09 0.00000000e+00 4.90925211e-29] [ 3.20528738e-30 -2.94756195e-09 1.78518259e-29] [-3.02663202e-29 2.94756195e-09 1.11573912e-29] [ 0.00000000e+00 2.94756195e-09 -7.53123904e-30] [ 0.00000000e+00 -2.94756195e-09 3.90508691e-30] [ 3.36292446e-30 -2.94756195e-09 1.78518259e-29] [-2.01775468e-29 2.94756195e-09 8.92591293e-30] [ 6.72584893e-30 2.94756195e-09 -4.46295647e-30] [ 8.40731116e-30 -2.94756195e-09 2.23147823e-30] [-8.40731116e-30 -2.94756195e-09 -8.92591293e-30] [-1.00887734e-29 2.94756195e-09 -8.92591293e-30] [-3.36292446e-30 2.94756195e-09 2.03622389e-29] [-6.72584893e-30 -2.94756195e-09 -8.92591293e-30] [ 0.00000000e+00 -2.94756195e-09 -4.46295647e-30] [-2.69033957e-29 2.94756195e-09 -4.46295647e-30] [-3.36292446e-30 2.94756195e-09 1.78518259e-29] [ 3.36292446e-30 -2.94756195e-09 -8.92591293e-30]] stress = [ 8.41551551e-10 1.16980831e-10 -2.12599089e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -34.33460000176488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0