element(s): ['Al', 'C'] AFLOW prototype label: A4B3_hR7_166_2c_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3544538', '7.492051', '0.70650219', '0.87016163', '0.78319433'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'C', 'C'] representative atom coordinates = [[0. 0. 0.70650219] [0. 0. 0.87016163] [0. 0. 0. ] [0. 0. 0.78319433]] spacegroup = 166 cell = [[3.3545, 0, 0], [-1.67725, 2.9050822169949, 0], [0, 0, 25.1317]] ========================================= Step Time Energy fmax BFGS: 0 15:43:12 -305.915288 15.148710 BFGS: 1 15:43:12 -312.603475 17.870029 BFGS: 2 15:43:12 -315.876271 17.851673 BFGS: 3 15:43:12 -318.926099 17.635674 BFGS: 4 15:43:12 -321.824773 17.367250 BFGS: 5 15:43:12 -324.601046 17.096721 BFGS: 6 15:43:12 -327.259723 16.832195 BFGS: 7 15:43:12 -329.796775 16.566697 BFGS: 8 15:43:12 -332.209715 16.292495 BFGS: 9 15:43:13 -334.501009 16.005942 BFGS: 10 15:43:13 -336.678669 15.729909 BFGS: 11 15:43:13 -338.751922 15.419135 BFGS: 12 15:43:13 -340.724063 15.097237 BFGS: 13 15:43:13 -342.599751 14.762190 BFGS: 14 15:43:13 -344.384799 14.422029 BFGS: 15 15:43:13 -346.088146 14.063709 BFGS: 16 15:43:13 -347.705093 13.685542 BFGS: 17 15:43:13 -349.237695 13.291127 BFGS: 18 15:43:13 -350.687341 12.879914 BFGS: 19 15:43:13 -352.055137 12.451901 BFGS: 20 15:43:13 -353.341992 12.007388 BFGS: 21 15:43:13 -354.549138 11.562860 BFGS: 22 15:43:13 -355.675156 11.092637 BFGS: 23 15:43:13 -356.722884 10.603416 BFGS: 24 15:43:13 -357.694063 10.120165 BFGS: 25 15:43:13 -358.587845 9.614008 BFGS: 26 15:43:13 -359.407962 9.107228 BFGS: 27 15:43:13 -360.156549 8.582551 BFGS: 28 15:43:13 -360.834736 8.052929 BFGS: 29 15:43:13 -361.445441 7.546122 BFGS: 30 15:43:14 -361.991144 7.025203 BFGS: 31 15:43:14 -362.476085 6.507547 BFGS: 32 15:43:14 -362.903887 5.995287 BFGS: 33 15:43:14 -363.278119 5.490204 BFGS: 34 15:43:14 -363.603359 4.997741 BFGS: 35 15:43:14 -363.884476 4.522760 BFGS: 36 15:43:14 -364.126690 4.077409 BFGS: 37 15:43:14 -364.336380 3.656242 BFGS: 38 15:43:14 -364.517704 3.249838 BFGS: 39 15:43:14 -364.676533 2.886672 BFGS: 40 15:43:14 -364.818090 2.544186 BFGS: 41 15:43:14 -364.947765 2.249742 BFGS: 42 15:43:14 -365.069977 1.975741 BFGS: 43 15:43:15 -365.188937 1.747430 BFGS: 44 15:43:15 -365.307616 1.534466 BFGS: 45 15:43:15 -365.428284 1.561930 BFGS: 46 15:43:15 -365.548672 1.846266 BFGS: 47 15:43:15 -365.669257 2.148975 BFGS: 48 15:43:15 -365.790162 2.454029 BFGS: 49 15:43:15 -365.912249 2.780867 BFGS: 50 15:43:15 -366.035995 3.110354 BFGS: 51 15:43:15 -366.162722 3.470021 BFGS: 52 15:43:15 -366.292986 3.825084 BFGS: 53 15:43:15 -366.428993 4.227695 BFGS: 54 15:43:15 -366.570827 4.598197 BFGS: 55 15:43:15 -366.723030 5.094972 BFGS: 56 15:43:15 -366.825236 5.977959 BFGS: 57 15:43:15 -367.015629 6.356929 BFGS: 58 15:43:15 -367.223988 6.777399 BFGS: 59 15:43:15 -367.453928 7.225295 BFGS: 60 15:43:15 -367.709939 7.695580 BFGS: 61 15:43:15 -367.997858 8.186903 BFGS: 62 15:43:15 -368.325742 8.687908 BFGS: 63 15:43:16 -368.702171 9.195028 BFGS: 64 15:43:16 -369.136860 9.737159 BFGS: 65 15:43:16 -369.638717 10.286317 BFGS: 66 15:43:16 -370.219920 10.840384 BFGS: 67 15:43:16 -370.893979 11.393505 BFGS: 68 15:43:16 -371.675916 11.939220 BFGS: 69 15:43:16 -372.584000 12.455448 BFGS: 70 15:43:16 -373.635871 12.949413 BFGS: 71 15:43:16 -374.857699 13.405952 BFGS: 72 15:43:16 -376.258534 14.253136 BFGS: 73 15:43:16 -377.868992 15.256291 BFGS: 74 15:43:17 -379.702842 16.252204 BFGS: 75 15:43:17 -381.786746 17.216494 BFGS: 76 15:43:17 -384.131506 18.115399 BFGS: 77 15:43:17 -386.762506 18.903027 BFGS: 78 15:43:17 -389.698185 19.544539 BFGS: 79 15:43:17 -392.972599 19.964052 BFGS: 80 15:43:17 -396.658236 20.053021 BFGS: 81 15:43:17 -400.800709 19.610076 BFGS: 82 15:43:17 -404.473932 18.625453 BFGS: 83 15:43:17 -407.821123 17.119177 BFGS: 84 15:43:17 -410.897348 14.965111 BFGS: 85 15:43:18 -413.648629 12.753494 BFGS: 86 15:43:18 -415.929433 12.158817 BFGS: 87 15:43:18 -417.254131 11.439170 BFGS: 88 15:43:18 -417.489069 11.108764 BFGS: 89 15:43:18 -417.735966 10.568040 BFGS: 90 15:43:18 -417.857680 10.249659 BFGS: 91 15:43:18 -418.015199 9.872155 BFGS: 92 15:43:18 -418.160582 9.527718 BFGS: 93 15:43:18 -418.298822 9.197458 BFGS: 94 15:43:18 -418.431988 8.896862 BFGS: 95 15:43:18 -418.561442 8.565564 BFGS: 96 15:43:18 -418.687938 8.211675 BFGS: 97 15:43:19 -418.812881 7.876649 BFGS: 98 15:43:19 -418.936747 7.576315 BFGS: 99 15:43:19 -419.060378 7.332327 BFGS: 100 15:43:19 -419.184634 7.102280 BFGS: 101 15:43:19 -419.310390 6.884122 BFGS: 102 15:43:19 -419.438365 6.676087 BFGS: 103 15:43:19 -419.569163 6.476934 BFGS: 104 15:43:19 -419.703280 6.285521 BFGS: 105 15:43:19 -419.841126 6.100841 BFGS: 106 15:43:19 -419.983031 5.921986 BFGS: 107 15:43:20 -420.129258 5.748139 BFGS: 108 15:43:20 -420.280012 5.578559 BFGS: 109 15:43:20 -420.435584 5.415197 BFGS: 110 15:43:20 -420.595956 5.252259 BFGS: 111 15:43:20 -420.761839 5.131474 BFGS: 112 15:43:20 -420.933508 4.965044 BFGS: 113 15:43:20 -421.110390 4.815008 BFGS: 114 15:43:20 -421.292435 4.697313 BFGS: 115 15:43:21 -421.480156 4.530567 BFGS: 116 15:43:21 -421.673670 4.395063 BFGS: 117 15:43:21 -421.873285 4.249882 BFGS: 118 15:43:21 -422.077243 4.092313 BFGS: 119 15:43:21 -422.285793 3.937587 BFGS: 120 15:43:21 -422.498757 3.781926 BFGS: 121 15:43:21 -422.716054 3.626058 BFGS: 122 15:43:21 -422.938602 3.514314 BFGS: 123 15:43:21 -423.165973 3.353593 BFGS: 124 15:43:21 -423.397566 3.196847 BFGS: 125 15:43:22 -423.632941 3.037953 BFGS: 126 15:43:22 -423.872244 2.878309 BFGS: 127 15:43:22 -424.115268 3.091065 BFGS: 128 15:43:22 -424.361736 3.449236 BFGS: 129 15:43:22 -424.611593 3.805830 BFGS: 130 15:43:22 -424.864706 4.164486 BFGS: 131 15:43:22 -425.121062 4.517600 BFGS: 132 15:43:22 -425.380422 4.869178 BFGS: 133 15:43:22 -425.642692 5.219026 BFGS: 134 15:43:22 -425.907751 5.567149 BFGS: 135 15:43:23 -426.175489 5.913536 BFGS: 136 15:43:23 -426.445797 6.258178 BFGS: 137 15:43:23 -426.718569 6.601069 BFGS: 138 15:43:23 -426.994020 6.934531 BFGS: 139 15:43:23 -427.271993 7.274047 BFGS: 140 15:43:23 -427.552086 7.611645 BFGS: 141 15:43:23 -427.834244 7.947540 BFGS: 142 15:43:23 -428.118358 8.281659 BFGS: 143 15:43:24 -428.404340 8.614021 BFGS: 144 15:43:24 -428.692097 8.944617 BFGS: 145 15:43:24 -428.981540 9.273447 BFGS: 146 15:43:24 -429.272583 9.600509 BFGS: 147 15:43:24 -429.565141 9.925802 BFGS: 148 15:43:24 -429.859131 10.249323 BFGS: 149 15:43:24 -430.154472 10.571070 BFGS: 150 15:43:24 -430.451084 10.891040 BFGS: 151 15:43:24 -430.748976 11.209230 BFGS: 152 15:43:24 -431.048393 11.541033 BFGS: 153 15:43:24 -431.350460 11.853385 BFGS: 154 15:43:24 -431.653408 12.156445 BFGS: 155 15:43:24 -431.958346 12.466297 BFGS: 156 15:43:24 -432.263943 12.775864 BFGS: 157 15:43:24 -432.570368 13.083487 BFGS: 158 15:43:24 -432.877445 13.389240 BFGS: 159 15:43:24 -433.185284 13.690485 BFGS: 160 15:43:24 -433.494489 13.994470 BFGS: 161 15:43:24 -433.804362 14.294474 BFGS: 162 15:43:24 -434.114670 14.592550 BFGS: 163 15:43:25 -434.425523 14.889165 BFGS: 164 15:43:25 -434.736552 15.183681 BFGS: 165 15:43:25 -435.047813 15.476370 BFGS: 166 15:43:25 -435.359344 15.763353 BFGS: 167 15:43:25 -435.670818 16.051313 BFGS: 168 15:43:25 -435.982436 16.338338 BFGS: 169 15:43:25 -436.293987 16.623160 BFGS: 170 15:43:25 -436.605457 16.906025 BFGS: 171 15:43:25 -436.916922 17.177516 BFGS: 172 15:43:25 -437.228774 17.455605 BFGS: 173 15:43:25 -437.540930 17.732928 BFGS: 174 15:43:25 -437.852145 18.007001 BFGS: 175 15:43:25 -438.163637 18.280628 BFGS: 176 15:43:25 -438.474470 18.551230 BFGS: 177 15:43:25 -438.784873 18.819215 BFGS: 178 15:43:26 -439.095293 19.084482 BFGS: 179 15:43:26 -439.405936 19.347916 BFGS: 180 15:43:26 -439.715987 19.609214 BFGS: 181 15:43:26 -440.025342 19.868276 BFGS: 182 15:43:26 -440.333943 20.125019 BFGS: 183 15:43:26 -440.641735 20.369214 BFGS: 184 15:43:26 -440.950061 20.617601 BFGS: 185 15:43:26 -441.257715 20.867427 BFGS: 186 15:43:26 -441.564336 21.114945 BFGS: 187 15:43:26 -441.869875 21.360012 BFGS: 188 15:43:26 -442.174282 21.602614 BFGS: 189 15:43:26 -442.477525 21.846267 BFGS: 190 15:43:27 -442.779597 22.084009 BFGS: 191 15:43:27 -443.080378 22.319062 BFGS: 192 15:43:27 -443.379853 22.550901 BFGS: 193 15:43:27 -443.678830 22.782494 BFGS: 194 15:43:27 -443.976417 23.009427 BFGS: 195 15:43:27 -444.272932 23.249760 BFGS: 196 15:43:27 -444.568007 23.471355 BFGS: 197 15:43:27 -444.861441 23.690623 BFGS: 198 15:43:27 -445.153248 23.907074 BFGS: 199 15:43:27 -445.443378 24.120782 BFGS: 200 15:43:28 -445.732308 24.356530 BFGS: 201 15:43:28 -446.019558 24.564143 BFGS: 202 15:43:28 -446.304932 24.769679 BFGS: 203 15:43:28 -446.588456 24.972285 BFGS: 204 15:43:28 -446.870089 25.172030 BFGS: 205 15:43:28 -447.150432 25.393615 BFGS: 206 15:43:28 -447.428811 25.587419 BFGS: 207 15:43:29 -447.705138 25.778642 BFGS: 208 15:43:29 -447.979408 25.966887 BFGS: 209 15:43:29 -448.251593 26.152158 BFGS: 210 15:43:29 -448.521666 26.334437 BFGS: 211 15:43:29 -448.789600 26.513706 BFGS: 212 15:43:29 -449.055370 26.689949 BFGS: 213 15:43:30 -449.318949 26.863150 BFGS: 214 15:43:30 -449.580314 27.033292 BFGS: 215 15:43:30 -449.839441 27.200360 BFGS: 216 15:43:30 -450.096310 27.364338 BFGS: 217 15:43:30 -450.351024 27.532969 BFGS: 218 15:43:30 -450.604085 27.720272 BFGS: 219 15:43:30 -450.855245 27.872061 BFGS: 220 15:43:30 -451.104040 28.023060 BFGS: 221 15:43:31 -451.350448 28.171590 BFGS: 222 15:43:31 -451.594500 28.316978 BFGS: 223 15:43:31 -451.836186 28.459185 BFGS: 224 15:43:31 -452.076220 28.594397 BFGS: 225 15:43:31 -452.313791 28.730032 BFGS: 226 15:43:31 -452.548937 28.862656 BFGS: 227 15:43:31 -452.781669 28.992062 BFGS: 228 15:43:31 -453.012953 29.102903 BFGS: 229 15:43:31 -453.242085 29.227576 BFGS: 230 15:43:32 -453.469537 29.345046 BFGS: 231 15:43:32 -453.694598 29.461893 BFGS: 232 15:43:32 -453.917216 29.575158 BFGS: 233 15:43:32 -454.137388 29.685103 BFGS: 234 15:43:32 -454.355121 29.791730 BFGS: 235 15:43:32 -454.570424 29.895033 BFGS: 236 15:43:32 -454.783306 29.995001 BFGS: 237 15:43:32 -454.993776 30.091623 BFGS: 238 15:43:32 -455.201847 30.184888 BFGS: 239 15:43:33 -455.407530 30.274785 BFGS: 240 15:43:33 -455.610838 30.361301 BFGS: 241 15:43:33 -455.811784 30.444423 BFGS: 242 15:43:33 -456.010382 30.524138 BFGS: 243 15:43:33 -456.206647 30.600431 BFGS: 244 15:43:33 -456.400595 30.673287 BFGS: 245 15:43:33 -456.592243 30.742690 BFGS: 246 15:43:33 -456.781606 30.808623 BFGS: 247 15:43:34 -456.968703 30.871067 BFGS: 248 15:43:34 -457.153553 30.930003 BFGS: 249 15:43:34 -457.336172 30.985409 BFGS: 250 15:43:34 -457.516581 31.037264 BFGS: 251 15:43:34 -457.694798 31.085542 BFGS: 252 15:43:34 -457.870844 31.130217 BFGS: 253 15:43:34 -458.044920 31.186745 BFGS: 254 15:43:34 -458.217280 31.223344 BFGS: 255 15:43:34 -458.387538 31.257157 BFGS: 256 15:43:35 -458.555676 31.287199 BFGS: 257 15:43:35 -458.721733 31.313500 BFGS: 258 15:43:35 -458.885733 31.336001 BFGS: 259 15:43:35 -459.047699 31.354658 BFGS: 260 15:43:35 -459.207656 31.369428 BFGS: 261 15:43:35 -459.365625 31.380260 BFGS: 262 15:43:35 -459.521630 31.387104 BFGS: 263 15:43:35 -459.675693 31.389904 BFGS: 264 15:43:35 -459.828100 31.416547 BFGS: 265 15:43:35 -459.978794 31.410423 BFGS: 266 15:43:35 -460.127684 31.401058 BFGS: 267 15:43:35 -460.275638 31.386553 BFGS: 268 15:43:35 -460.421500 31.368927 BFGS: 269 15:43:36 -460.566036 31.345358 BFGS: 270 15:43:36 -460.709432 31.315749 BFGS: 271 15:43:36 -460.850643 31.282996 BFGS: 272 15:43:36 -460.990228 31.246895 BFGS: 273 15:43:36 -461.128061 31.205494 BFGS: 274 15:43:36 -461.264441 31.156221 BFGS: 275 15:43:36 -461.399078 31.105604 BFGS: 276 15:43:36 -461.532043 31.048931 BFGS: 277 15:43:36 -461.663419 30.987364 BFGS: 278 15:43:37 -461.793538 30.919954 BFGS: 279 15:43:37 -461.921999 30.846781 BFGS: 280 15:43:37 -462.048936 30.768749 BFGS: 281 15:43:37 -462.175358 30.735069 BFGS: 282 15:43:37 -462.300017 30.642861 BFGS: 283 15:43:37 -462.423406 30.547894 BFGS: 284 15:43:37 -462.545211 30.444649 BFGS: 285 15:43:37 -462.666053 30.357756 BFGS: 286 15:43:38 -462.785675 30.240823 BFGS: 287 15:43:38 -462.903912 30.117031 BFGS: 288 15:43:38 -463.020756 29.986282 BFGS: 289 15:43:38 -463.136198 29.848145 BFGS: 290 15:43:38 -463.250250 29.702489 BFGS: 291 15:43:38 -463.362914 29.548972 BFGS: 292 15:43:39 -463.474198 29.387421 BFGS: 293 15:43:39 -463.584096 29.217512 BFGS: 294 15:43:39 -463.692605 29.039041 BFGS: 295 15:43:39 -463.799709 28.851678 BFGS: 296 15:43:39 -463.905388 28.655196 BFGS: 297 15:43:39 -464.009766 28.458697 BFGS: 298 15:43:40 -464.112739 28.241134 BFGS: 299 15:43:40 -464.215239 28.034458 BFGS: 300 15:43:40 -464.315870 27.793650 BFGS: 301 15:43:40 -464.415540 27.550208 BFGS: 302 15:43:40 -464.512819 27.287795 BFGS: 303 15:43:41 -464.608619 27.024349 BFGS: 304 15:43:41 -464.701972 26.738851 BFGS: 305 15:43:41 -464.793510 26.452305 BFGS: 306 15:43:41 -464.882267 26.142230 BFGS: 307 15:43:41 -464.969597 25.828736 BFGS: 308 15:43:41 -465.053411 25.498996 BFGS: 309 15:43:42 -465.134495 25.162271 BFGS: 310 15:43:42 -465.211998 24.799653 BFGS: 311 15:43:42 -465.286143 24.431945 BFGS: 312 15:43:42 -465.356159 24.040375 BFGS: 313 15:43:42 -465.421992 23.639636 BFGS: 314 15:43:42 -465.482955 23.214803 BFGS: 315 15:43:43 -465.538814 22.778226 BFGS: 316 15:43:43 -465.588880 22.314604 BFGS: 317 15:43:43 -465.632810 21.837522 BFGS: 318 15:43:43 -465.669886 21.325085 BFGS: 319 15:43:43 -465.699716 20.798583 BFGS: 320 15:43:43 -465.721502 20.205737 BFGS: 321 15:43:43 -465.733262 19.779050 BFGS: 322 15:43:44 -465.739305 19.507713 BFGS: 323 15:43:44 -465.745545 19.432405 BFGS: 324 15:43:44 -465.756588 19.515434 BFGS: 325 15:43:44 -465.759403 19.667673 BFGS: 326 15:43:44 -465.760852 19.813067 BFGS: 327 15:43:44 -465.761419 19.891354 BFGS: 328 15:43:44 -465.761622 19.968898 BFGS: 329 15:43:45 -465.761639 19.973280 BFGS: 330 15:43:45 -465.762005 20.041225 BFGS: 331 15:43:45 -465.762575 20.104763 BFGS: 332 15:43:45 -465.764456 20.236770 BFGS: 333 15:43:45 -465.768978 20.433925 BFGS: 334 15:43:45 -465.781146 20.767301 BFGS: 335 15:43:45 -465.809048 21.237223 BFGS: 336 15:43:45 -465.853056 21.686725 BFGS: 337 15:43:46 -465.916370 22.116283 BFGS: 338 15:43:46 -465.999228 22.527197 BFGS: 339 15:43:46 -466.100440 22.921145 BFGS: 340 15:43:46 -466.218264 23.299785 BFGS: 341 15:43:46 -466.350830 23.664593 BFGS: 342 15:43:46 -466.496350 24.016815 BFGS: 343 15:43:47 -466.653189 24.357472 BFGS: 344 15:43:47 -466.819898 24.687385 BFGS: 345 15:43:47 -466.995392 25.008703 BFGS: 346 15:43:47 -467.170983 25.316658 BFGS: 347 15:43:47 -467.355485 25.620230 BFGS: 348 15:43:47 -467.545993 25.916941 BFGS: 349 15:43:47 -467.741329 26.198045 BFGS: 350 15:43:48 -467.939083 26.478462 BFGS: 351 15:43:48 -468.140684 26.750480 BFGS: 352 15:43:48 -468.345833 27.016338 BFGS: 353 15:43:48 -468.550770 27.270198 BFGS: 354 15:43:48 -468.761097 27.516581 BFGS: 355 15:43:48 -468.969295 27.753528 BFGS: 356 15:43:49 -469.182186 27.982183 BFGS: 357 15:43:49 -469.398915 28.202679 BFGS: 358 15:43:49 -469.618977 28.396489 BFGS: 359 15:43:49 -469.838456 28.598153 BFGS: 360 15:43:49 -470.062037 28.782598 BFGS: 361 15:43:49 -470.289670 28.969625 BFGS: 362 15:43:49 -470.519906 29.146315 BFGS: 363 15:43:49 -470.753159 29.313467 BFGS: 364 15:43:50 -470.989628 29.471185 BFGS: 365 15:43:50 -471.229523 29.619424 BFGS: 366 15:43:50 -471.473112 29.758109 BFGS: 367 15:43:50 -471.720737 29.887169 BFGS: 368 15:43:50 -471.972816 30.006539 BFGS: 369 15:43:50 -472.229850 30.116152 BFGS: 370 15:43:50 -472.492425 30.215942 BFGS: 371 15:43:51 -472.761228 30.305836 BFGS: 372 15:43:51 -473.037696 30.386011 BFGS: 373 15:43:51 -473.317122 30.455640 BFGS: 374 15:43:51 -473.606831 30.493814 BFGS: 375 15:43:51 -473.909641 30.545027 BFGS: 376 15:43:51 -474.221857 30.583960 BFGS: 377 15:43:51 -474.547016 30.611995 BFGS: 378 15:43:52 -474.887343 30.631376 BFGS: 379 15:43:52 -475.236826 30.641378 BFGS: 380 15:43:52 -475.600265 30.636886 BFGS: 381 15:43:52 -475.987230 30.621291 BFGS: 382 15:43:52 -476.378584 30.594838 BFGS: 383 15:43:52 -476.802877 30.504548 BFGS: 384 15:43:52 -477.234266 30.455476 BFGS: 385 15:43:52 -477.705844 30.391299 BFGS: 386 15:43:52 -478.221478 30.310613 BFGS: 387 15:43:53 -478.785435 30.211889 BFGS: 388 15:43:53 -479.403222 30.093234 BFGS: 389 15:43:53 -480.081595 29.952336 BFGS: 390 15:43:53 -480.829084 29.787348 BFGS: 391 15:43:53 -481.643190 29.595891 BFGS: 392 15:43:53 -482.549767 29.371008 BFGS: 393 15:43:54 -483.562788 29.107295 BFGS: 394 15:43:54 -484.701574 28.804772 BFGS: 395 15:43:54 -485.997104 28.484962 BFGS: 396 15:43:54 -487.531823 28.047177 BFGS: 397 15:43:55 -489.267819 27.498010 BFGS: 398 15:43:55 -491.278338 26.815242 BFGS: 399 15:43:55 -493.579787 25.986217 BFGS: 400 15:43:55 -496.203743 24.956902 BFGS: 401 15:43:56 -498.624762 23.960108 BFGS: 402 15:43:56 -500.895463 22.958650 BFGS: 403 15:43:56 -503.123241 22.027039 BFGS: 404 15:43:56 -505.273306 21.011934 BFGS: 405 15:43:56 -507.474909 20.138146 BFGS: 406 15:43:56 -509.604037 19.097585 BFGS: 407 15:43:57 -511.800230 19.410544 BFGS: 408 15:43:57 -514.015917 20.311610 BFGS: 409 15:43:57 -516.269266 20.780750 BFGS: 410 15:43:57 -518.526570 21.189016 BFGS: 411 15:43:57 -520.797711 21.316559 BFGS: 412 15:43:58 -523.046184 21.300468 BFGS: 413 15:43:58 -525.237958 21.028306 BFGS: 414 15:43:58 -527.362758 20.558226 BFGS: 415 15:43:58 -529.376041 19.856070 BFGS: 416 15:43:58 -531.263005 18.988551 BFGS: 417 15:43:59 -533.013190 17.933383 BFGS: 418 15:43:59 -534.593457 16.729031 BFGS: 419 15:43:59 -536.025125 15.309340 BFGS: 420 15:43:59 -537.291294 13.660537 BFGS: 421 15:44:00 -538.373073 11.786746 BFGS: 422 15:44:00 -539.252744 9.730069 BFGS: 423 15:44:00 -539.932181 7.289492 BFGS: 424 15:44:00 -540.341440 4.971894 BFGS: 425 15:44:00 -540.535980 2.768812 BFGS: 426 15:44:01 -540.626669 1.643056 BFGS: 427 15:44:01 -540.676317 1.004758 BFGS: 428 15:44:01 -540.697209 0.309603 BFGS: 429 15:44:01 -540.700755 0.162024 BFGS: 430 15:44:02 -540.700962 0.040859 BFGS: 431 15:44:02 -540.700974 0.010273 BFGS: 432 15:44:02 -540.700975 0.000164 BFGS: 433 15:44:02 -540.700975 0.000012 BFGS: 434 15:44:03 -540.700975 0.000000 BFGS: 435 15:44:03 -540.700975 0.000000 Minimization converged after 435 steps. Maximum force component: 4.989200182395677e-09 eV/Angstrom Maximum stress component: 1.7211214043167235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 7.12505054e-01] [7.40848627e-17 1.57836143e-17 2.87494946e-01] [6.66666667e-01 3.33333333e-01 4.58383873e-02] [6.66666667e-01 3.33333333e-01 6.20828279e-01] [3.33333333e-01 6.66666667e-01 3.79171721e-01] [3.33333333e-01 6.66666667e-01 9.54161613e-01] [0.00000000e+00 0.00000000e+00 8.89421106e-01] [8.03393665e-17 2.82926219e-17 1.10578894e-01] [6.66666667e-01 3.33333333e-01 2.22754439e-01] [6.66666667e-01 3.33333333e-01 4.43912227e-01] [3.33333333e-01 6.66666667e-01 5.56087773e-01] [3.33333333e-01 6.66666667e-01 7.77245561e-01] [8.53013448e-17 3.82165785e-17 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 0.00000000e+00 8.23097768e-01] [7.70157739e-17 2.16454367e-17 1.76902232e-01] [6.66666667e-01 3.33333333e-01 1.56431102e-01] [6.66666667e-01 3.33333333e-01 5.10235565e-01] [3.33333333e-01 6.66666667e-01 4.89764435e-01] [3.33333333e-01 6.66666667e-01 8.43568898e-01]] cellpar = Cell([[2.3322435417644867, 2.896097112656569e-16, -7.657245124676965e-15], [-1.1661217708822433, 2.019782154980213, 3.520912073178779e-15], [-4.390847808821462e-14, 9.001658055869861e-15, 29.61561787732383]]) forces = [[-5.50310074e-24 1.12818394e-24 3.71174557e-09] [ 5.50311055e-24 -1.12821510e-24 -3.71174557e-09] [-5.50308362e-24 1.12818394e-24 3.71174557e-09] [ 5.50310237e-24 -1.12820093e-24 -3.71174557e-09] [-5.50310237e-24 1.12818960e-24 3.71174557e-09] [ 5.50309379e-24 -1.12818960e-24 -3.71174557e-09] [ 7.39703320e-24 -1.51645455e-24 -4.98920018e-09] [-7.39704444e-24 1.51644888e-24 4.98920018e-09] [ 7.39702972e-24 -1.51646021e-24 -4.98920018e-09] [-7.39704281e-24 1.51645455e-24 4.98920018e-09] [ 7.39704281e-24 -1.51645455e-24 -4.98920018e-09] [-7.39703626e-24 1.51644322e-24 4.98920018e-09] [ 2.86193561e-30 9.66141458e-44 3.16693065e-28] [-1.22654383e-30 -2.83258165e-30 2.49201100e-28] [ 3.27078356e-30 1.01398952e-43 3.32268133e-28] [-7.18799030e-24 1.47355998e-24 4.84811354e-09] [ 7.18797722e-24 -1.47358264e-24 -4.84811354e-09] [-7.18797722e-24 1.47358264e-24 4.84811354e-09] [ 7.18796414e-24 -1.47360530e-24 -4.84811354e-09] [-7.18793797e-24 1.47355998e-24 4.84811354e-09] [ 7.18793797e-24 -1.47355998e-24 -4.84811354e-09]] stress = [ 8.86678881e-11 8.86678881e-11 1.72112140e-10 9.93575918e-26 5.23185623e-25 -4.73795480e-26] energy per atom = -25.747665480781727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0