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 13:04:05 -401.262265 15.934033 BFGS: 1 13:04:05 -404.228422 15.117488 BFGS: 2 13:04:06 -406.704749 14.965341 BFGS: 3 13:04:07 -409.021629 14.740738 BFGS: 4 13:04:07 -411.245626 14.456047 BFGS: 5 13:04:08 -413.393033 14.148469 BFGS: 6 13:04:09 -415.452033 13.719129 BFGS: 7 13:04:10 -417.454735 13.444403 BFGS: 8 13:04:10 -419.373710 12.933036 BFGS: 9 13:04:11 -421.216671 12.731871 BFGS: 10 13:04:11 -422.990215 11.999135 BFGS: 11 13:04:12 -424.705204 11.563182 BFGS: 12 13:04:13 -426.337095 11.006217 BFGS: 13 13:04:14 -427.886803 10.427335 BFGS: 14 13:04:14 -429.345947 9.835597 BFGS: 15 13:04:15 -430.717003 9.183103 BFGS: 16 13:04:16 -431.989993 8.526881 BFGS: 17 13:04:17 -433.166496 7.821191 BFGS: 18 13:04:18 -434.241949 7.131265 BFGS: 19 13:04:19 -435.216448 6.350676 BFGS: 20 13:04:20 -436.078520 5.656232 BFGS: 21 13:04:20 -436.829128 5.015127 BFGS: 22 13:04:21 -437.468133 4.319099 BFGS: 23 13:04:22 -437.991731 3.616395 BFGS: 24 13:04:23 -438.401478 2.886338 BFGS: 25 13:04:24 -438.702730 2.197209 BFGS: 26 13:04:24 -438.905264 1.510918 BFGS: 27 13:04:25 -439.025979 0.898025 BFGS: 28 13:04:26 -439.095937 1.640856 BFGS: 29 13:04:27 -439.158788 2.360098 BFGS: 30 13:04:27 -439.238107 3.144083 BFGS: 31 13:04:28 -439.326091 3.911090 BFGS: 32 13:04:29 -439.504473 3.022957 BFGS: 33 13:04:30 -439.684736 3.144420 BFGS: 34 13:04:30 -439.897238 3.295095 BFGS: 35 13:04:31 -440.103255 3.433609 BFGS: 36 13:04:32 -440.312322 3.294219 BFGS: 37 13:04:33 -440.504235 3.052975 BFGS: 38 13:04:33 -440.797418 3.612664 BFGS: 39 13:04:34 -441.085467 4.109458 BFGS: 40 13:04:35 -441.371490 4.618521 BFGS: 41 13:04:36 -441.655140 5.174989 BFGS: 42 13:04:36 -441.919269 6.233306 BFGS: 43 13:04:37 -442.158967 8.148994 BFGS: 44 13:04:38 -442.366080 10.187479 BFGS: 45 13:04:39 -442.541353 12.303198 BFGS: 46 13:04:39 -442.703917 14.256671 BFGS: 47 13:04:40 -442.858448 16.220340 BFGS: 48 13:04:41 -443.006171 18.239917 BFGS: 49 13:04:42 -443.146321 20.040615 BFGS: 50 13:04:42 -443.282130 21.987172 BFGS: 51 13:04:43 -443.414274 24.045549 BFGS: 52 13:04:44 -443.539453 25.561978 BFGS: 53 13:04:45 -443.663147 27.677831 BFGS: 54 13:04:46 -443.782243 29.210767 BFGS: 55 13:04:47 -443.899956 31.175285 BFGS: 56 13:04:47 -444.014535 32.713091 BFGS: 57 13:04:48 -444.126124 34.622992 BFGS: 58 13:04:49 -444.234322 36.133522 BFGS: 59 13:04:50 -444.339670 37.959019 BFGS: 60 13:04:50 -444.441371 39.491434 BFGS: 61 13:04:51 -444.539997 41.214233 BFGS: 62 13:04:52 -444.634619 42.695689 BFGS: 63 13:04:53 -444.726751 44.281926 BFGS: 64 13:04:54 -444.816460 45.783228 BFGS: 65 13:04:54 -444.902956 47.330963 BFGS: 66 13:04:55 -444.986028 48.778613 BFGS: 67 13:04:56 -445.065602 50.227031 BFGS: 68 13:04:57 -445.142854 51.600972 BFGS: 69 13:04:58 -445.215748 52.972656 BFGS: 70 13:04:58 -445.285893 54.248306 BFGS: 71 13:04:59 -445.352763 55.568477 BFGS: 72 13:05:00 -445.417021 56.812933 BFGS: 73 13:05:01 -445.476900 58.064453 BFGS: 74 13:05:02 -445.535219 59.216158 BFGS: 75 13:05:03 -445.590331 60.327712 BFGS: 76 13:05:04 -445.642836 61.473748 BFGS: 77 13:05:05 -445.692845 62.439040 BFGS: 78 13:05:06 -445.740202 63.539954 BFGS: 79 13:05:06 -445.785591 64.397850 BFGS: 80 13:05:07 -445.828506 65.413423 BFGS: 81 13:05:08 -445.869912 66.200547 BFGS: 82 13:05:09 -445.909234 67.102966 BFGS: 83 13:05:10 -445.947450 67.837099 BFGS: 84 13:05:11 -445.984080 68.622794 BFGS: 85 13:05:12 -446.020007 69.310089 BFGS: 86 13:05:13 -446.055151 70.031297 BFGS: 87 13:05:13 -446.089859 70.653348 BFGS: 88 13:05:14 -446.123938 71.229892 BFGS: 89 13:05:15 -446.158231 71.808635 BFGS: 90 13:05:16 -446.192696 72.348027 BFGS: 91 13:05:17 -446.228402 72.792545 BFGS: 92 13:05:18 -446.266083 73.201323 BFGS: 93 13:05:18 -446.306777 73.547813 BFGS: 94 13:05:19 -446.351236 73.818185 BFGS: 95 13:05:20 -446.402993 74.002693 BFGS: 96 13:05:21 -446.460292 74.269508 BFGS: 97 13:05:21 -446.523621 74.492197 BFGS: 98 13:05:22 -446.580113 74.713183 BFGS: 99 13:05:23 -446.660052 74.905142 BFGS: 100 13:05:23 -446.748558 74.869583 BFGS: 101 13:05:24 -446.846519 75.116712 BFGS: 102 13:05:25 -446.951793 75.055045 BFGS: 103 13:05:26 -447.066711 75.428773 BFGS: 104 13:05:26 -447.152368 77.183280 BFGS: 105 13:05:27 -447.306247 76.975566 BFGS: 106 13:05:28 -446.248999 76.785763 BFGS: 107 13:05:29 -447.454521 75.432767 BFGS: 108 13:05:29 -447.670718 75.441418 BFGS: 109 13:05:30 -447.824284 75.726168 BFGS: 110 13:05:31 -448.332238 75.595540 BFGS: 111 13:05:32 -449.725631 76.171995 BFGS: 112 13:05:33 -452.875730 82.533725 BFGS: 113 13:05:34 -456.729800 84.247782 BFGS: 114 13:05:35 -460.249255 87.378778 BFGS: 115 13:05:35 -463.909776 89.567538 BFGS: 116 13:05:36 -467.590609 91.428276 BFGS: 117 13:05:37 -471.310702 92.554552 BFGS: 118 13:05:38 -475.013066 93.094389 BFGS: 119 13:05:39 -478.781454 92.118984 BFGS: 120 13:05:40 -482.581571 89.975532 BFGS: 121 13:05:41 -486.089192 85.986202 BFGS: 122 13:05:42 -489.421340 80.852825 BFGS: 123 13:05:43 -492.303792 73.659281 BFGS: 124 13:05:44 -495.016375 71.166099 BFGS: 125 13:05:45 -497.213093 71.724600 BFGS: 126 13:05:46 -499.287687 66.409977 BFGS: 127 13:05:47 -500.869544 64.663788 BFGS: 128 13:05:47 -502.253546 57.995691 BFGS: 129 13:05:48 -503.315890 52.212700 BFGS: 130 13:05:49 -504.170832 45.282965 BFGS: 131 13:05:50 -504.909092 38.220194 BFGS: 132 13:05:50 -505.580283 32.514930 BFGS: 133 13:05:51 -506.227307 27.095185 BFGS: 134 13:05:52 -506.741710 24.865363 BFGS: 135 13:05:53 -506.897663 25.254520 BFGS: 136 13:05:54 -506.963581 25.670485 BFGS: 137 13:05:54 -506.996121 26.272904 BFGS: 138 13:05:55 -507.009742 27.219458 BFGS: 139 13:05:56 -507.027467 29.095457 BFGS: 140 13:05:57 -507.040771 29.889981 BFGS: 141 13:05:57 -507.111392 32.767621 BFGS: 142 13:05:58 -507.261538 36.450394 BFGS: 143 13:05:59 -507.691686 43.299698 BFGS: 144 13:06:00 -508.412303 49.793338 BFGS: 145 13:06:01 -509.398213 55.481253 BFGS: 146 13:06:02 -510.595312 60.274051 BFGS: 147 13:06:03 -511.990921 64.692236 BFGS: 148 13:06:04 -513.542040 68.795725 BFGS: 149 13:06:05 -515.220045 72.732440 BFGS: 150 13:06:06 -516.995025 76.543712 BFGS: 151 13:06:07 -518.828014 80.260977 BFGS: 152 13:06:07 -520.253675 81.771160 BFGS: 153 13:06:08 -522.196746 84.091620 BFGS: 154 13:06:09 -524.874664 85.608740 BFGS: 155 13:06:10 -527.682173 85.641616 BFGS: 156 13:06:11 -530.694460 85.956243 BFGS: 157 13:06:12 -533.828274 85.016733 BFGS: 158 13:06:13 -537.073841 84.885768 BFGS: 159 13:06:13 -540.393820 83.134291 BFGS: 160 13:06:14 -543.806547 84.246011 BFGS: 161 13:06:15 -547.380299 87.156501 BFGS: 162 13:06:16 -550.995674 84.626691 BFGS: 163 13:06:17 -554.573699 84.650045 BFGS: 164 13:06:18 -558.348850 79.452033 BFGS: 165 13:06:18 -562.022835 75.853904 BFGS: 166 13:06:19 -565.683045 74.190688 BFGS: 167 13:06:20 -569.374051 73.042635 BFGS: 168 13:06:21 -573.095589 71.819671 BFGS: 169 13:06:22 -576.856506 70.764145 BFGS: 170 13:06:23 -580.655849 69.614125 BFGS: 171 13:06:24 -584.498437 68.582017 BFGS: 172 13:06:25 -588.384037 67.495571 BFGS: 173 13:06:26 -592.314696 66.486014 BFGS: 174 13:06:27 -596.294282 65.460159 BFGS: 175 13:06:28 -600.319528 64.468622 BFGS: 176 13:06:29 -604.391211 63.454257 BFGS: 177 13:06:30 -608.509560 62.523096 BFGS: 178 13:06:30 -612.674767 61.550730 BFGS: 179 13:06:31 -616.889196 60.665739 BFGS: 180 13:06:32 -621.152169 59.724437 BFGS: 181 13:06:33 -625.466734 58.886075 BFGS: 182 13:06:34 -629.831341 57.960418 BFGS: 183 13:06:35 -634.250316 57.180844 BFGS: 184 13:06:36 -638.719338 56.254628 BFGS: 185 13:06:37 -643.243050 55.554852 BFGS: 186 13:06:38 -647.818204 54.591898 BFGS: 187 13:06:39 -652.449171 54.046968 BFGS: 188 13:06:40 -657.137537 52.763349 BFGS: 189 13:06:42 -661.450627 48.708626 BFGS: 190 13:06:43 -666.439790 48.077441 BFGS: 191 13:06:44 -671.314633 47.077084 BFGS: 192 13:06:44 -676.261191 46.329197 BFGS: 193 13:06:45 -681.241642 45.568228 BFGS: 194 13:06:46 -686.276891 44.906225 BFGS: 195 13:06:47 -691.361444 45.405533 BFGS: 196 13:06:48 -696.499764 45.950087 BFGS: 197 13:06:49 -701.690211 46.495211 BFGS: 198 13:06:50 -706.941846 47.107959 BFGS: 199 13:06:51 -712.260156 47.657313 BFGS: 200 13:06:53 -717.616211 48.198464 BFGS: 201 13:06:54 -723.031500 48.736615 BFGS: 202 13:06:55 -728.496640 49.270025 BFGS: 203 13:06:56 -734.016395 49.792768 BFGS: 204 13:06:57 -739.585819 50.307521 BFGS: 205 13:06:58 -745.207097 50.814689 BFGS: 206 13:06:59 -750.877594 51.311940 BFGS: 207 13:07:00 -756.597534 51.798821 BFGS: 208 13:07:01 -762.366001 52.300674 BFGS: 209 13:07:02 -768.179170 52.819471 BFGS: 210 13:07:03 -774.053373 53.325288 BFGS: 211 13:07:04 -779.971112 53.754204 BFGS: 212 13:07:05 -785.933779 54.168656 BFGS: 213 13:07:06 -791.935512 54.562379 BFGS: 214 13:07:07 -797.976686 54.935034 BFGS: 215 13:07:09 -804.053952 55.284635 BFGS: 216 13:07:10 -810.167702 55.607792 BFGS: 217 13:07:11 -816.311869 55.905204 BFGS: 218 13:07:12 -822.491494 56.169752 BFGS: 219 13:07:13 -828.690337 56.408550 BFGS: 220 13:07:14 -834.376223 56.491583 BFGS: 221 13:07:15 -840.750431 56.692785 BFGS: 222 13:07:16 -846.870210 56.766620 BFGS: 223 13:07:17 -852.916343 56.789752 BFGS: 224 13:07:18 -858.754124 56.715095 BFGS: 225 13:07:20 -865.171554 56.441087 BFGS: 226 13:07:21 -871.070742 56.111615 BFGS: 227 13:07:22 -877.441939 55.972517 BFGS: 228 13:07:24 -883.674009 55.686624 BFGS: 229 13:07:25 -890.124181 55.422247 BFGS: 230 13:07:27 -896.416563 55.059490 BFGS: 231 13:07:28 -902.844543 54.669456 BFGS: 232 13:07:29 -909.149994 54.164708 BFGS: 233 13:07:30 -915.543473 53.619693 BFGS: 234 13:07:31 -921.812527 52.935222 BFGS: 235 13:07:32 -928.182547 52.214686 BFGS: 236 13:07:34 -934.351636 51.331819 BFGS: 237 13:07:35 -940.664664 50.420316 BFGS: 238 13:07:36 -946.689696 49.305604 BFGS: 239 13:07:37 -952.804638 48.124368 BFGS: 240 13:07:38 -958.704387 46.723835 BFGS: 241 13:07:39 -964.616005 45.253943 BFGS: 242 13:07:41 -970.305932 43.563277 BFGS: 243 13:07:42 -975.667645 41.972909 BFGS: 244 13:07:43 -981.004826 39.929929 BFGS: 245 13:07:44 -985.413363 38.178372 BFGS: 246 13:07:45 -989.722615 36.158208 BFGS: 247 13:07:47 -993.460883 34.308436 BFGS: 248 13:07:48 -996.999251 32.293837 BFGS: 249 13:07:49 -1000.135400 30.407864 BFGS: 250 13:07:50 -1003.062826 28.371444 BFGS: 251 13:07:52 -1005.627752 26.459138 BFGS: 252 13:07:53 -1007.986037 24.489867 BFGS: 253 13:07:54 -1010.095521 22.532954 BFGS: 254 13:07:55 -1011.946635 20.647141 BFGS: 255 13:07:57 -1013.620126 18.728814 BFGS: 256 13:07:58 -1015.079447 16.865746 BFGS: 257 13:07:59 -1016.364234 15.017689 BFGS: 258 13:08:00 -1017.473868 13.197963 BFGS: 259 13:08:02 -1018.421350 11.417473 BFGS: 260 13:08:03 -1019.219183 9.735475 BFGS: 261 13:08:04 -1019.892006 7.973327 BFGS: 262 13:08:06 -1020.405053 6.770983 BFGS: 263 13:08:07 -1020.806383 5.453073 BFGS: 264 13:08:08 -1021.101201 4.033526 BFGS: 265 13:08:09 -1021.283457 2.539620 BFGS: 266 13:08:11 -1021.350994 1.292808 BFGS: 267 13:08:12 -1021.355417 0.559313 BFGS: 268 13:08:13 -1021.355844 0.386592 BFGS: 269 13:08:14 -1021.356166 0.111043 BFGS: 270 13:08:16 -1021.356198 0.061281 BFGS: 271 13:08:17 -1021.356207 0.036661 BFGS: 272 13:08:18 -1021.356210 0.006750 BFGS: 273 13:08:19 -1021.356211 0.001972 BFGS: 274 13:08:21 -1021.356211 0.000474 BFGS: 275 13:08:22 -1021.356211 0.000043 BFGS: 276 13:08:23 -1021.356211 0.000009 BFGS: 277 13:08:24 -1021.356211 0.000002 BFGS: 278 13:08:26 -1021.356211 0.000001 BFGS: 279 13:08:27 -1021.356211 0.000000 BFGS: 280 13:08:28 -1021.356211 0.000000 BFGS: 281 13:08:30 -1021.356211 0.000000 BFGS: 282 13:08:31 -1021.356211 0.000000 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