element(s): ['B', 'C'] AFLOW prototype label: AB7_hR8_160_a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.80236635] [0. 0. 0.91079565] [0. 0. 0.73917695] [0. 0. 0.55622539] [0. 0. 0.49729438] [0. 0. 0.38542177] [0. 0. 0.32475889] [0. 0. 0.97114062]] spacegroup = 160 cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]] ========================================= Step Time Energy fmax BFGS: 0 09:31:52 -401.262265 15.9340 BFGS: 1 09:31:52 -404.228422 15.1175 BFGS: 2 09:31:53 -406.704749 14.9653 BFGS: 3 09:31:53 -409.021629 14.7407 BFGS: 4 09:31:53 -411.245626 14.4560 BFGS: 5 09:31:53 -413.393033 14.1485 BFGS: 6 09:31:53 -415.452033 13.7191 BFGS: 7 09:31:53 -417.454735 13.4444 BFGS: 8 09:31:53 -419.373710 12.9330 BFGS: 9 09:31:53 -421.216671 12.7319 BFGS: 10 09:31:53 -422.990215 11.9991 BFGS: 11 09:31:53 -424.705204 11.5632 BFGS: 12 09:31:53 -426.337095 11.0062 BFGS: 13 09:31:53 -427.886803 10.4273 BFGS: 14 09:31:54 -429.345947 9.8356 BFGS: 15 09:31:54 -430.717003 9.1831 BFGS: 16 09:31:54 -431.989993 8.5269 BFGS: 17 09:31:54 -433.166496 7.8212 BFGS: 18 09:31:55 -434.241949 7.1313 BFGS: 19 09:31:55 -435.216448 6.3507 BFGS: 20 09:31:55 -436.078520 5.6562 BFGS: 21 09:31:55 -436.829128 5.0151 BFGS: 22 09:31:55 -437.468133 4.3191 BFGS: 23 09:31:55 -437.991731 3.6164 BFGS: 24 09:31:55 -438.401478 2.8863 BFGS: 25 09:31:55 -438.702730 2.1972 BFGS: 26 09:31:56 -438.905264 1.5109 BFGS: 27 09:31:56 -439.025979 0.8980 BFGS: 28 09:31:56 -439.095937 1.6409 BFGS: 29 09:31:56 -439.158788 2.3601 BFGS: 30 09:31:56 -439.238107 3.1441 BFGS: 31 09:31:56 -439.326091 3.9111 BFGS: 32 09:31:56 -439.504473 3.0230 BFGS: 33 09:31:56 -439.684736 3.1444 BFGS: 34 09:31:56 -439.897238 3.2951 BFGS: 35 09:31:56 -440.103255 3.4336 BFGS: 36 09:31:56 -440.312322 3.2942 BFGS: 37 09:31:56 -440.504235 3.0530 BFGS: 38 09:31:56 -440.797418 3.6127 BFGS: 39 09:31:56 -441.085467 4.1095 BFGS: 40 09:31:56 -441.371490 4.6185 BFGS: 41 09:31:56 -441.655140 5.1750 BFGS: 42 09:31:57 -441.919269 6.2333 BFGS: 43 09:31:57 -442.158967 8.1490 BFGS: 44 09:31:57 -442.366080 10.1875 BFGS: 45 09:31:57 -442.541353 12.3032 BFGS: 46 09:31:57 -442.703917 14.2567 BFGS: 47 09:31:57 -442.858448 16.2203 BFGS: 48 09:31:57 -443.006171 18.2399 BFGS: 49 09:31:57 -443.146321 20.0406 BFGS: 50 09:31:57 -443.282130 21.9872 BFGS: 51 09:31:57 -443.414274 24.0455 BFGS: 52 09:31:57 -443.539453 25.5620 BFGS: 53 09:31:57 -443.663147 27.6778 BFGS: 54 09:31:57 -443.782243 29.2108 BFGS: 55 09:31:57 -443.899956 31.1753 BFGS: 56 09:31:57 -444.014535 32.7131 BFGS: 57 09:31:57 -444.126124 34.6230 BFGS: 58 09:31:58 -444.234322 36.1335 BFGS: 59 09:31:58 -444.339670 37.9590 BFGS: 60 09:31:58 -444.441371 39.4914 BFGS: 61 09:31:58 -444.539997 41.2142 BFGS: 62 09:31:58 -444.634619 42.6957 BFGS: 63 09:31:58 -444.726751 44.2819 BFGS: 64 09:31:58 -444.816460 45.7832 BFGS: 65 09:31:58 -444.902956 47.3310 BFGS: 66 09:31:58 -444.986028 48.7786 BFGS: 67 09:31:58 -445.065602 50.2270 BFGS: 68 09:31:58 -445.142854 51.6010 BFGS: 69 09:31:58 -445.215748 52.9727 BFGS: 70 09:31:58 -445.285893 54.2483 BFGS: 71 09:31:59 -445.352763 55.5685 BFGS: 72 09:31:59 -445.417021 56.8129 BFGS: 73 09:31:59 -445.476900 58.0645 BFGS: 74 09:31:59 -445.535219 59.2162 BFGS: 75 09:31:59 -445.590331 60.3277 BFGS: 76 09:31:59 -445.642836 61.4737 BFGS: 77 09:31:59 -445.692845 62.4390 BFGS: 78 09:31:59 -445.740202 63.5400 BFGS: 79 09:31:59 -445.785591 64.3979 BFGS: 80 09:31:59 -445.828506 65.4134 BFGS: 81 09:31:59 -445.869912 66.2005 BFGS: 82 09:32:00 -445.909234 67.1030 BFGS: 83 09:32:00 -445.947450 67.8371 BFGS: 84 09:32:00 -445.984080 68.6228 BFGS: 85 09:32:00 -446.020007 69.3101 BFGS: 86 09:32:00 -446.055151 70.0313 BFGS: 87 09:32:00 -446.089859 70.6533 BFGS: 88 09:32:00 -446.123938 71.2299 BFGS: 89 09:32:00 -446.158231 71.8086 BFGS: 90 09:32:00 -446.192696 72.3480 BFGS: 91 09:32:00 -446.228402 72.7925 BFGS: 92 09:32:00 -446.266083 73.2013 BFGS: 93 09:32:00 -446.306777 73.5478 BFGS: 94 09:32:01 -446.351236 73.8182 BFGS: 95 09:32:01 -446.402993 74.0027 BFGS: 96 09:32:01 -446.460292 74.2695 BFGS: 97 09:32:01 -446.523621 74.4922 BFGS: 98 09:32:01 -446.580113 74.7132 BFGS: 99 09:32:01 -446.660052 74.9051 BFGS: 100 09:32:01 -446.748558 74.8696 BFGS: 101 09:32:01 -446.846519 75.1167 BFGS: 102 09:32:02 -446.951793 75.0550 BFGS: 103 09:32:02 -447.066711 75.4288 BFGS: 104 09:32:02 -447.152368 77.1833 BFGS: 105 09:32:02 -447.306247 76.9756 BFGS: 106 09:32:02 -446.248999 76.7858 BFGS: 107 09:32:02 -447.454521 75.4328 BFGS: 108 09:32:02 -447.670718 75.4414 BFGS: 109 09:32:02 -447.824284 75.7262 BFGS: 110 09:32:02 -448.332238 75.5955 BFGS: 111 09:32:03 -449.725631 76.1720 BFGS: 112 09:32:03 -452.875730 82.5337 BFGS: 113 09:32:03 -456.729800 84.2478 BFGS: 114 09:32:03 -460.249255 87.3788 BFGS: 115 09:32:03 -463.909776 89.5675 BFGS: 116 09:32:03 -467.590609 91.4283 BFGS: 117 09:32:03 -471.310702 92.5546 BFGS: 118 09:32:03 -475.013066 93.0944 BFGS: 119 09:32:03 -478.781454 92.1190 BFGS: 120 09:32:03 -482.581571 89.9755 BFGS: 121 09:32:03 -486.089192 85.9862 BFGS: 122 09:32:03 -489.421340 80.8528 BFGS: 123 09:32:03 -492.303792 73.6593 BFGS: 124 09:32:03 -495.016375 71.1661 BFGS: 125 09:32:04 -497.213093 71.7246 BFGS: 126 09:32:04 -499.287687 66.4100 BFGS: 127 09:32:04 -500.869544 64.6638 BFGS: 128 09:32:04 -502.253546 57.9957 BFGS: 129 09:32:04 -503.315890 52.2127 BFGS: 130 09:32:04 -504.170832 45.2830 BFGS: 131 09:32:04 -504.909092 38.2202 BFGS: 132 09:32:04 -505.580283 32.5149 BFGS: 133 09:32:04 -506.227307 27.0952 BFGS: 134 09:32:04 -506.741710 24.8654 BFGS: 135 09:32:04 -506.897663 25.2545 BFGS: 136 09:32:04 -506.963581 25.6705 BFGS: 137 09:32:05 -506.996121 26.2729 BFGS: 138 09:32:05 -507.009742 27.2195 BFGS: 139 09:32:05 -507.027467 29.0955 BFGS: 140 09:32:05 -507.040771 29.8900 BFGS: 141 09:32:05 -507.111392 32.7676 BFGS: 142 09:32:05 -507.261538 36.4504 BFGS: 143 09:32:05 -507.691686 43.2997 BFGS: 144 09:32:05 -508.412303 49.7933 BFGS: 145 09:32:05 -509.398213 55.4813 BFGS: 146 09:32:05 -510.595312 60.2741 BFGS: 147 09:32:05 -511.990921 64.6922 BFGS: 148 09:32:05 -513.542040 68.7957 BFGS: 149 09:32:05 -515.220045 72.7324 BFGS: 150 09:32:06 -516.995025 76.5437 BFGS: 151 09:32:06 -518.828014 80.2610 BFGS: 152 09:32:06 -520.253675 81.7712 BFGS: 153 09:32:06 -522.196746 84.0916 BFGS: 154 09:32:06 -524.874664 85.6087 BFGS: 155 09:32:06 -527.682173 85.6416 BFGS: 156 09:32:06 -530.694460 85.9562 BFGS: 157 09:32:07 -533.828274 85.0167 BFGS: 158 09:32:07 -537.073841 84.8858 BFGS: 159 09:32:07 -540.393820 83.1343 BFGS: 160 09:32:07 -543.806547 84.2460 BFGS: 161 09:32:07 -547.380299 87.1565 BFGS: 162 09:32:07 -550.995674 84.6267 BFGS: 163 09:32:08 -554.573699 84.6500 BFGS: 164 09:32:08 -558.348850 79.4520 BFGS: 165 09:32:08 -562.022835 75.8539 BFGS: 166 09:32:08 -565.683045 74.1907 BFGS: 167 09:32:08 -569.374051 73.0426 BFGS: 168 09:32:08 -573.095589 71.8197 BFGS: 169 09:32:08 -576.856506 70.7641 BFGS: 170 09:32:08 -580.655849 69.6141 BFGS: 171 09:32:08 -584.498437 68.5820 BFGS: 172 09:32:08 -588.384037 67.4956 BFGS: 173 09:32:09 -592.314696 66.4860 BFGS: 174 09:32:09 -596.294282 65.4602 BFGS: 175 09:32:09 -600.319528 64.4686 BFGS: 176 09:32:09 -604.391211 63.4543 BFGS: 177 09:32:09 -608.509560 62.5231 BFGS: 178 09:32:09 -612.674767 61.5507 BFGS: 179 09:32:09 -616.889196 60.6657 BFGS: 180 09:32:09 -621.152169 59.7244 BFGS: 181 09:32:09 -625.466734 58.8861 BFGS: 182 09:32:09 -629.831341 57.9604 BFGS: 183 09:32:09 -634.250316 57.1808 BFGS: 184 09:32:09 -638.719338 56.2546 BFGS: 185 09:32:10 -643.243050 55.5549 BFGS: 186 09:32:10 -647.818204 54.5919 BFGS: 187 09:32:10 -652.449171 54.0470 BFGS: 188 09:32:10 -657.137537 52.7633 BFGS: 189 09:32:10 -661.450627 48.7086 BFGS: 190 09:32:10 -666.439790 48.0774 BFGS: 191 09:32:10 -671.314633 47.0771 BFGS: 192 09:32:10 -676.261191 46.3292 BFGS: 193 09:32:10 -681.241642 45.5682 BFGS: 194 09:32:10 -686.276891 44.9062 BFGS: 195 09:32:10 -691.361444 45.4055 BFGS: 196 09:32:11 -696.499764 45.9501 BFGS: 197 09:32:11 -701.690211 46.4952 BFGS: 198 09:32:11 -706.941846 47.1080 BFGS: 199 09:32:11 -712.260156 47.6573 BFGS: 200 09:32:11 -717.616211 48.1985 BFGS: 201 09:32:11 -723.031500 48.7366 BFGS: 202 09:32:11 -728.496640 49.2700 BFGS: 203 09:32:11 -734.016395 49.7928 BFGS: 204 09:32:11 -739.585819 50.3075 BFGS: 205 09:32:11 -745.207097 50.8147 BFGS: 206 09:32:11 -750.877594 51.3119 BFGS: 207 09:32:11 -756.597534 51.7988 BFGS: 208 09:32:12 -762.366001 52.3007 BFGS: 209 09:32:12 -768.179170 52.8195 BFGS: 210 09:32:12 -774.053373 53.3253 BFGS: 211 09:32:12 -779.971112 53.7542 BFGS: 212 09:32:12 -785.933779 54.1687 BFGS: 213 09:32:12 -791.935512 54.5624 BFGS: 214 09:32:12 -797.976686 54.9350 BFGS: 215 09:32:12 -804.053952 55.2846 BFGS: 216 09:32:12 -810.167702 55.6078 BFGS: 217 09:32:12 -816.311869 55.9052 BFGS: 218 09:32:12 -822.491494 56.1698 BFGS: 219 09:32:12 -828.690337 56.4086 BFGS: 220 09:32:13 -834.376223 56.4916 BFGS: 221 09:32:13 -840.750431 56.6928 BFGS: 222 09:32:13 -846.870210 56.7666 BFGS: 223 09:32:13 -852.916343 56.7898 BFGS: 224 09:32:13 -858.754124 56.7151 BFGS: 225 09:32:13 -865.171554 56.4411 BFGS: 226 09:32:13 -871.070742 56.1116 BFGS: 227 09:32:13 -877.441939 55.9725 BFGS: 228 09:32:13 -883.674009 55.6866 BFGS: 229 09:32:13 -890.124181 55.4222 BFGS: 230 09:32:14 -896.416563 55.0595 BFGS: 231 09:32:14 -902.844543 54.6695 BFGS: 232 09:32:14 -909.149994 54.1647 BFGS: 233 09:32:14 -915.543473 53.6197 BFGS: 234 09:32:14 -921.812527 52.9352 BFGS: 235 09:32:14 -928.182547 52.2147 BFGS: 236 09:32:14 -934.351636 51.3318 BFGS: 237 09:32:14 -940.664664 50.4203 BFGS: 238 09:32:14 -946.689696 49.3056 BFGS: 239 09:32:14 -952.804638 48.1244 BFGS: 240 09:32:14 -958.704387 46.7238 BFGS: 241 09:32:15 -964.616005 45.2539 BFGS: 242 09:32:15 -970.305932 43.5633 BFGS: 243 09:32:15 -975.667645 41.9729 BFGS: 244 09:32:15 -981.004826 39.9299 BFGS: 245 09:32:15 -985.413363 38.1784 BFGS: 246 09:32:15 -989.722615 36.1582 BFGS: 247 09:32:15 -993.460883 34.3084 BFGS: 248 09:32:15 -996.999251 32.2938 BFGS: 249 09:32:15 -1000.135400 30.4079 BFGS: 250 09:32:16 -1003.062826 28.3714 BFGS: 251 09:32:16 -1005.627752 26.4591 BFGS: 252 09:32:16 -1007.986037 24.4899 BFGS: 253 09:32:16 -1010.095521 22.5330 BFGS: 254 09:32:16 -1011.946635 20.6471 BFGS: 255 09:32:16 -1013.620126 18.7288 BFGS: 256 09:32:16 -1015.079447 16.8657 BFGS: 257 09:32:16 -1016.364234 15.0177 BFGS: 258 09:32:16 -1017.473868 13.1980 BFGS: 259 09:32:16 -1018.421350 11.4175 BFGS: 260 09:32:17 -1019.219183 9.7355 BFGS: 261 09:32:17 -1019.892006 7.9733 BFGS: 262 09:32:17 -1020.405053 6.7710 BFGS: 263 09:32:17 -1020.806383 5.4531 BFGS: 264 09:32:17 -1021.101201 4.0335 BFGS: 265 09:32:17 -1021.283457 2.5396 BFGS: 266 09:32:17 -1021.350994 1.2928 BFGS: 267 09:32:17 -1021.355417 0.5593 BFGS: 268 09:32:17 -1021.355844 0.3866 BFGS: 269 09:32:18 -1021.356166 0.1110 BFGS: 270 09:32:18 -1021.356198 0.0613 BFGS: 271 09:32:18 -1021.356207 0.0367 BFGS: 272 09:32:18 -1021.356210 0.0068 BFGS: 273 09:32:18 -1021.356211 0.0020 BFGS: 274 09:32:18 -1021.356211 0.0005 BFGS: 275 09:32:18 -1021.356211 0.0000 BFGS: 276 09:32:18 -1021.356211 0.0000 BFGS: 277 09:32:18 -1021.356211 0.0000 BFGS: 278 09:32:18 -1021.356211 0.0000 BFGS: 279 09:32:19 -1021.356211 0.0000 BFGS: 280 09:32:19 -1021.356211 0.0000 BFGS: 281 09:32:19 -1021.356211 0.0000 BFGS: 282 09:32:19 -1021.356211 0.0000 Minimization converged after 282 steps. Maximum force component: 6.812945180461581e-09 eV/Angstrom Maximum stress component: 6.82408798507564e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.18386963e-29 1.94634353e-29 7.95610467e-01] [6.66666667e-01 3.33333333e-01 1.28943800e-01] [3.33333333e-01 6.66666667e-01 4.62277133e-01] [4.55066861e-29 1.09481824e-29 9.18213393e-01] [6.66666667e-01 3.33333333e-01 2.51546727e-01] [3.33333333e-01 6.66666667e-01 5.84880060e-01] [3.71442751e-29 2.37210618e-29 7.48880106e-01] [6.66666667e-01 3.33333333e-01 8.22134398e-02] [3.33333333e-01 6.66666667e-01 4.15546773e-01] [9.77852208e-31 1.45975765e-29 5.47387956e-01] [6.66666667e-01 3.33333333e-01 8.80721289e-01] [3.33333333e-01 6.66666667e-01 2.14054623e-01] [0.00000000e+00 2.12881324e-29 5.02842710e-01] [6.66666667e-01 3.33333333e-01 8.36176043e-01] [3.33333333e-01 6.66666667e-01 1.69509376e-01] [5.93026545e-30 1.18605309e-29 3.78017113e-01] [6.66666667e-01 3.33333333e-01 7.11350446e-01] [3.33333333e-01 6.66666667e-01 4.46837798e-02] [4.42060185e-30 1.09481824e-29 3.33523501e-01] [6.66666667e-01 3.33333333e-01 6.66856834e-01] [3.33333333e-01 6.66666667e-01 1.90167807e-04] [0.00000000e+00 2.55457589e-29 9.62703694e-01] [6.66666667e-01 3.33333333e-01 2.96037027e-01] [3.33333333e-01 6.66666667e-01 6.29370360e-01]] cellpar = Cell([[1.4976153536785575, -6.391290641302368e-17, -3.526256640480383e-15], [-0.7488076768392787, 1.2969729413832263, 2.6626870440007645e-15], [-1.9909118492662203e-14, 7.216880895404333e-15, 32.251339037549066]]) forces = [[ 3.81500679e-25 -1.38287943e-25 -6.18024055e-10] [ 3.81496478e-25 -1.38287943e-25 -6.18024055e-10] [ 3.81494378e-25 -1.38280668e-25 -6.18024055e-10] [ 1.27985746e-24 -4.63937109e-25 -2.07327698e-09] [ 1.27985746e-24 -4.63937109e-25 -2.07327698e-09] [ 1.27985746e-24 -4.63937109e-25 -2.07327698e-09] [-1.59858811e-24 5.79474172e-25 2.58959768e-09] [-1.59858811e-24 5.79474172e-25 2.58959768e-09] [-1.59858811e-24 5.79474172e-25 2.58959768e-09] [-3.33167734e-24 1.20770382e-24 5.39707750e-09] [-3.33167734e-24 1.20770382e-24 5.39707750e-09] [-3.33167734e-24 1.20770382e-24 5.39707750e-09] [ 3.44889853e-24 -1.25019167e-24 -5.58695038e-09] [ 3.44889223e-24 -1.25019167e-24 -5.58695038e-09] [ 3.44889643e-24 -1.25019895e-24 -5.58695038e-09] [ 4.20570857e-24 -1.52453248e-24 -6.81294518e-09] [ 4.20570857e-24 -1.52453248e-24 -6.81294518e-09] [ 4.20570857e-24 -1.52453248e-24 -6.81294518e-09] [-4.17597887e-24 1.51375572e-24 6.76478520e-09] [-4.17597887e-24 1.51375572e-24 6.76478520e-09] [-4.17597887e-24 1.51375572e-24 6.76478520e-09] [-2.09697924e-25 7.60136589e-26 3.39695544e-10] [-2.09697924e-25 7.60136589e-26 3.39695544e-10] [-2.09697924e-25 7.60136589e-26 3.39695544e-10]] stress = [ 4.98975075e-11 4.98975075e-11 -6.82408799e-11 1.97527881e-26 -1.01449302e-25 1.89644203e-26] energy per atom = -42.55650878473242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0