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 18:31:41 -305.915288 15.1487 BFGS: 1 18:31:41 -312.603475 17.8700 BFGS: 2 18:31:41 -315.876271 17.8517 BFGS: 3 18:31:41 -318.926099 17.6357 BFGS: 4 18:31:41 -321.824773 17.3673 BFGS: 5 18:31:41 -324.601046 17.0967 BFGS: 6 18:31:41 -327.259723 16.8322 BFGS: 7 18:31:42 -329.796775 16.5667 BFGS: 8 18:31:42 -332.209715 16.2925 BFGS: 9 18:31:42 -334.501009 16.0059 BFGS: 10 18:31:42 -336.678669 15.7299 BFGS: 11 18:31:42 -338.751922 15.4191 BFGS: 12 18:31:42 -340.724063 15.0972 BFGS: 13 18:31:42 -342.599751 14.7622 BFGS: 14 18:31:42 -344.384799 14.4220 BFGS: 15 18:31:42 -346.088146 14.0637 BFGS: 16 18:31:42 -347.705093 13.6855 BFGS: 17 18:31:42 -349.237695 13.2911 BFGS: 18 18:31:42 -350.687341 12.8799 BFGS: 19 18:31:42 -352.055137 12.4519 BFGS: 20 18:31:42 -353.341992 12.0074 BFGS: 21 18:31:42 -354.549138 11.5629 BFGS: 22 18:31:42 -355.675156 11.0926 BFGS: 23 18:31:42 -356.722884 10.6034 BFGS: 24 18:31:42 -357.694063 10.1202 BFGS: 25 18:31:42 -358.587845 9.6140 BFGS: 26 18:31:42 -359.407962 9.1072 BFGS: 27 18:31:42 -360.156549 8.5826 BFGS: 28 18:31:42 -360.834736 8.0529 BFGS: 29 18:31:42 -361.445441 7.5461 BFGS: 30 18:31:42 -361.991144 7.0252 BFGS: 31 18:31:42 -362.476085 6.5075 BFGS: 32 18:31:42 -362.903887 5.9953 BFGS: 33 18:31:42 -363.278119 5.4902 BFGS: 34 18:31:42 -363.603359 4.9977 BFGS: 35 18:31:43 -363.884476 4.5228 BFGS: 36 18:31:43 -364.126690 4.0774 BFGS: 37 18:31:43 -364.336380 3.6562 BFGS: 38 18:31:43 -364.517704 3.2498 BFGS: 39 18:31:43 -364.676533 2.8867 BFGS: 40 18:31:43 -364.818090 2.5442 BFGS: 41 18:31:43 -364.947765 2.2497 BFGS: 42 18:31:43 -365.069977 1.9757 BFGS: 43 18:31:43 -365.188937 1.7474 BFGS: 44 18:31:43 -365.307616 1.5345 BFGS: 45 18:31:43 -365.428284 1.5619 BFGS: 46 18:31:43 -365.548672 1.8463 BFGS: 47 18:31:43 -365.669257 2.1490 BFGS: 48 18:31:43 -365.790162 2.4540 BFGS: 49 18:31:43 -365.912249 2.7809 BFGS: 50 18:31:43 -366.035995 3.1104 BFGS: 51 18:31:43 -366.162722 3.4700 BFGS: 52 18:31:43 -366.292986 3.8251 BFGS: 53 18:31:43 -366.428993 4.2277 BFGS: 54 18:31:43 -366.570827 4.5982 BFGS: 55 18:31:43 -366.723030 5.0950 BFGS: 56 18:31:43 -366.825236 5.9780 BFGS: 57 18:31:43 -367.015629 6.3569 BFGS: 58 18:31:43 -367.223988 6.7774 BFGS: 59 18:31:43 -367.453928 7.2253 BFGS: 60 18:31:43 -367.709939 7.6956 BFGS: 61 18:31:43 -367.997858 8.1869 BFGS: 62 18:31:43 -368.325742 8.6879 BFGS: 63 18:31:43 -368.702171 9.1950 BFGS: 64 18:31:44 -369.136860 9.7372 BFGS: 65 18:31:44 -369.638717 10.2863 BFGS: 66 18:31:44 -370.219920 10.8404 BFGS: 67 18:31:44 -370.893979 11.3935 BFGS: 68 18:31:44 -371.675916 11.9392 BFGS: 69 18:31:44 -372.584000 12.4554 BFGS: 70 18:31:44 -373.635871 12.9494 BFGS: 71 18:31:44 -374.857699 13.4060 BFGS: 72 18:31:44 -376.258534 14.2531 BFGS: 73 18:31:44 -377.868992 15.2563 BFGS: 74 18:31:44 -379.702842 16.2522 BFGS: 75 18:31:44 -381.786746 17.2165 BFGS: 76 18:31:44 -384.131506 18.1154 BFGS: 77 18:31:44 -386.762506 18.9030 BFGS: 78 18:31:44 -389.698185 19.5445 BFGS: 79 18:31:44 -392.972599 19.9641 BFGS: 80 18:31:44 -396.658236 20.0530 BFGS: 81 18:31:44 -400.800709 19.6101 BFGS: 82 18:31:44 -404.473932 18.6255 BFGS: 83 18:31:44 -407.821123 17.1192 BFGS: 84 18:31:44 -410.897348 14.9651 BFGS: 85 18:31:44 -413.648629 12.7535 BFGS: 86 18:31:44 -415.929433 12.1588 BFGS: 87 18:31:44 -417.254131 11.4392 BFGS: 88 18:31:44 -417.489069 11.1088 BFGS: 89 18:31:44 -417.735966 10.5680 BFGS: 90 18:31:44 -417.857680 10.2497 BFGS: 91 18:31:45 -418.015199 9.8722 BFGS: 92 18:31:45 -418.160582 9.5277 BFGS: 93 18:31:45 -418.298822 9.1975 BFGS: 94 18:31:45 -418.431988 8.8969 BFGS: 95 18:31:45 -418.561442 8.5656 BFGS: 96 18:31:45 -418.687938 8.2117 BFGS: 97 18:31:45 -418.812881 7.8766 BFGS: 98 18:31:45 -418.936747 7.5763 BFGS: 99 18:31:45 -419.060378 7.3323 BFGS: 100 18:31:45 -419.184634 7.1023 BFGS: 101 18:31:45 -419.310390 6.8841 BFGS: 102 18:31:45 -419.438365 6.6761 BFGS: 103 18:31:45 -419.569163 6.4769 BFGS: 104 18:31:45 -419.703280 6.2855 BFGS: 105 18:31:45 -419.841126 6.1008 BFGS: 106 18:31:45 -419.983031 5.9220 BFGS: 107 18:31:45 -420.129258 5.7481 BFGS: 108 18:31:45 -420.280012 5.5786 BFGS: 109 18:31:45 -420.435584 5.4152 BFGS: 110 18:31:45 -420.595956 5.2523 BFGS: 111 18:31:45 -420.761839 5.1315 BFGS: 112 18:31:45 -420.933508 4.9650 BFGS: 113 18:31:45 -421.110390 4.8150 BFGS: 114 18:31:45 -421.292435 4.6973 BFGS: 115 18:31:45 -421.480156 4.5306 BFGS: 116 18:31:46 -421.673670 4.3951 BFGS: 117 18:31:46 -421.873285 4.2499 BFGS: 118 18:31:46 -422.077243 4.0923 BFGS: 119 18:31:46 -422.285793 3.9376 BFGS: 120 18:31:46 -422.498757 3.7819 BFGS: 121 18:31:46 -422.716054 3.6261 BFGS: 122 18:31:46 -422.938602 3.5143 BFGS: 123 18:31:46 -423.165973 3.3536 BFGS: 124 18:31:46 -423.397566 3.1968 BFGS: 125 18:31:46 -423.632941 3.0380 BFGS: 126 18:31:46 -423.872244 2.8783 BFGS: 127 18:31:46 -424.115268 3.0911 BFGS: 128 18:31:46 -424.361736 3.4492 BFGS: 129 18:31:46 -424.611593 3.8058 BFGS: 130 18:31:46 -424.864706 4.1645 BFGS: 131 18:31:46 -425.121062 4.5176 BFGS: 132 18:31:46 -425.380422 4.8692 BFGS: 133 18:31:46 -425.642692 5.2190 BFGS: 134 18:31:46 -425.907751 5.5671 BFGS: 135 18:31:46 -426.175489 5.9135 BFGS: 136 18:31:46 -426.445797 6.2582 BFGS: 137 18:31:46 -426.718569 6.6011 BFGS: 138 18:31:46 -426.994020 6.9345 BFGS: 139 18:31:47 -427.271993 7.2740 BFGS: 140 18:31:47 -427.552086 7.6116 BFGS: 141 18:31:47 -427.834244 7.9475 BFGS: 142 18:31:47 -428.118358 8.2817 BFGS: 143 18:31:47 -428.404340 8.6140 BFGS: 144 18:31:47 -428.692097 8.9446 BFGS: 145 18:31:47 -428.981540 9.2734 BFGS: 146 18:31:47 -429.272583 9.6005 BFGS: 147 18:31:47 -429.565141 9.9258 BFGS: 148 18:31:47 -429.859131 10.2493 BFGS: 149 18:31:47 -430.154472 10.5711 BFGS: 150 18:31:47 -430.451084 10.8910 BFGS: 151 18:31:47 -430.748976 11.2092 BFGS: 152 18:31:47 -431.048393 11.5410 BFGS: 153 18:31:47 -431.350460 11.8534 BFGS: 154 18:31:47 -431.653408 12.1564 BFGS: 155 18:31:47 -431.958346 12.4663 BFGS: 156 18:31:47 -432.263943 12.7759 BFGS: 157 18:31:47 -432.570368 13.0835 BFGS: 158 18:31:47 -432.877445 13.3892 BFGS: 159 18:31:47 -433.185284 13.6905 BFGS: 160 18:31:47 -433.494489 13.9945 BFGS: 161 18:31:47 -433.804362 14.2945 BFGS: 162 18:31:47 -434.114670 14.5925 BFGS: 163 18:31:48 -434.425523 14.8892 BFGS: 164 18:31:48 -434.736552 15.1837 BFGS: 165 18:31:48 -435.047813 15.4764 BFGS: 166 18:31:48 -435.359344 15.7634 BFGS: 167 18:31:48 -435.670818 16.0513 BFGS: 168 18:31:48 -435.982436 16.3383 BFGS: 169 18:31:48 -436.293987 16.6232 BFGS: 170 18:31:48 -436.605457 16.9060 BFGS: 171 18:31:48 -436.916922 17.1775 BFGS: 172 18:31:48 -437.228774 17.4556 BFGS: 173 18:31:48 -437.540930 17.7329 BFGS: 174 18:31:48 -437.852145 18.0070 BFGS: 175 18:31:48 -438.163637 18.2806 BFGS: 176 18:31:48 -438.474470 18.5512 BFGS: 177 18:31:48 -438.784873 18.8192 BFGS: 178 18:31:48 -439.095293 19.0845 BFGS: 179 18:31:48 -439.405936 19.3479 BFGS: 180 18:31:48 -439.715987 19.6092 BFGS: 181 18:31:48 -440.025342 19.8683 BFGS: 182 18:31:48 -440.333943 20.1250 BFGS: 183 18:31:48 -440.641735 20.3692 BFGS: 184 18:31:48 -440.950061 20.6176 BFGS: 185 18:31:48 -441.257715 20.8674 BFGS: 186 18:31:48 -441.564336 21.1149 BFGS: 187 18:31:49 -441.869875 21.3600 BFGS: 188 18:31:49 -442.174282 21.6026 BFGS: 189 18:31:49 -442.477525 21.8463 BFGS: 190 18:31:49 -442.779597 22.0840 BFGS: 191 18:31:49 -443.080378 22.3191 BFGS: 192 18:31:49 -443.379853 22.5509 BFGS: 193 18:31:49 -443.678830 22.7825 BFGS: 194 18:31:49 -443.976417 23.0094 BFGS: 195 18:31:49 -444.272932 23.2498 BFGS: 196 18:31:49 -444.568007 23.4714 BFGS: 197 18:31:49 -444.861441 23.6906 BFGS: 198 18:31:49 -445.153248 23.9071 BFGS: 199 18:31:49 -445.443378 24.1208 BFGS: 200 18:31:49 -445.732308 24.3565 BFGS: 201 18:31:49 -446.019558 24.5641 BFGS: 202 18:31:49 -446.304932 24.7697 BFGS: 203 18:31:49 -446.588456 24.9723 BFGS: 204 18:31:49 -446.870089 25.1720 BFGS: 205 18:31:49 -447.150432 25.3936 BFGS: 206 18:31:49 -447.428811 25.5874 BFGS: 207 18:31:49 -447.705138 25.7786 BFGS: 208 18:31:49 -447.979408 25.9669 BFGS: 209 18:31:49 -448.251593 26.1522 BFGS: 210 18:31:49 -448.521666 26.3344 BFGS: 211 18:31:50 -448.789600 26.5137 BFGS: 212 18:31:50 -449.055370 26.6899 BFGS: 213 18:31:50 -449.318949 26.8632 BFGS: 214 18:31:50 -449.580314 27.0333 BFGS: 215 18:31:50 -449.839441 27.2004 BFGS: 216 18:31:50 -450.096310 27.3643 BFGS: 217 18:31:50 -450.351024 27.5330 BFGS: 218 18:31:50 -450.604085 27.7203 BFGS: 219 18:31:50 -450.855245 27.8721 BFGS: 220 18:31:50 -451.104040 28.0231 BFGS: 221 18:31:50 -451.350448 28.1716 BFGS: 222 18:31:50 -451.594500 28.3170 BFGS: 223 18:31:50 -451.836186 28.4592 BFGS: 224 18:31:50 -452.076220 28.5944 BFGS: 225 18:31:50 -452.313791 28.7300 BFGS: 226 18:31:50 -452.548937 28.8627 BFGS: 227 18:31:50 -452.781669 28.9921 BFGS: 228 18:31:50 -453.012953 29.1029 BFGS: 229 18:31:50 -453.242085 29.2276 BFGS: 230 18:31:50 -453.469537 29.3450 BFGS: 231 18:31:50 -453.694598 29.4619 BFGS: 232 18:31:50 -453.917216 29.5752 BFGS: 233 18:31:50 -454.137388 29.6851 BFGS: 234 18:31:50 -454.355121 29.7917 BFGS: 235 18:31:51 -454.570424 29.8950 BFGS: 236 18:31:51 -454.783306 29.9950 BFGS: 237 18:31:51 -454.993776 30.0916 BFGS: 238 18:31:51 -455.201847 30.1849 BFGS: 239 18:31:51 -455.407530 30.2748 BFGS: 240 18:31:51 -455.610838 30.3613 BFGS: 241 18:31:51 -455.811784 30.4444 BFGS: 242 18:31:51 -456.010382 30.5241 BFGS: 243 18:31:51 -456.206647 30.6004 BFGS: 244 18:31:51 -456.400595 30.6733 BFGS: 245 18:31:51 -456.592243 30.7427 BFGS: 246 18:31:51 -456.781606 30.8086 BFGS: 247 18:31:51 -456.968703 30.8711 BFGS: 248 18:31:51 -457.153553 30.9300 BFGS: 249 18:31:51 -457.336172 30.9854 BFGS: 250 18:31:51 -457.516581 31.0373 BFGS: 251 18:31:51 -457.694798 31.0855 BFGS: 252 18:31:51 -457.870844 31.1302 BFGS: 253 18:31:51 -458.044920 31.1867 BFGS: 254 18:31:51 -458.217280 31.2233 BFGS: 255 18:31:51 -458.387538 31.2572 BFGS: 256 18:31:51 -458.555676 31.2872 BFGS: 257 18:31:51 -458.721733 31.3135 BFGS: 258 18:31:52 -458.885733 31.3360 BFGS: 259 18:31:52 -459.047699 31.3547 BFGS: 260 18:31:52 -459.207656 31.3694 BFGS: 261 18:31:52 -459.365625 31.3803 BFGS: 262 18:31:52 -459.521630 31.3871 BFGS: 263 18:31:52 -459.675693 31.3899 BFGS: 264 18:31:52 -459.828100 31.4165 BFGS: 265 18:31:52 -459.978794 31.4104 BFGS: 266 18:31:52 -460.127684 31.4011 BFGS: 267 18:31:52 -460.275638 31.3866 BFGS: 268 18:31:52 -460.421500 31.3689 BFGS: 269 18:31:52 -460.566036 31.3454 BFGS: 270 18:31:52 -460.709432 31.3157 BFGS: 271 18:31:52 -460.850643 31.2830 BFGS: 272 18:31:52 -460.990228 31.2469 BFGS: 273 18:31:52 -461.128061 31.2055 BFGS: 274 18:31:52 -461.264441 31.1562 BFGS: 275 18:31:52 -461.399078 31.1056 BFGS: 276 18:31:52 -461.532043 31.0489 BFGS: 277 18:31:52 -461.663419 30.9874 BFGS: 278 18:31:52 -461.793538 30.9200 BFGS: 279 18:31:52 -461.921999 30.8468 BFGS: 280 18:31:52 -462.048936 30.7687 BFGS: 281 18:31:53 -462.175358 30.7351 BFGS: 282 18:31:53 -462.300017 30.6429 BFGS: 283 18:31:53 -462.423406 30.5479 BFGS: 284 18:31:53 -462.545211 30.4446 BFGS: 285 18:31:53 -462.666053 30.3578 BFGS: 286 18:31:53 -462.785675 30.2408 BFGS: 287 18:31:53 -462.903912 30.1170 BFGS: 288 18:31:53 -463.020756 29.9863 BFGS: 289 18:31:53 -463.136198 29.8481 BFGS: 290 18:31:53 -463.250250 29.7025 BFGS: 291 18:31:53 -463.362914 29.5490 BFGS: 292 18:31:53 -463.474198 29.3874 BFGS: 293 18:31:53 -463.584096 29.2175 BFGS: 294 18:31:53 -463.692605 29.0390 BFGS: 295 18:31:53 -463.799709 28.8517 BFGS: 296 18:31:53 -463.905388 28.6552 BFGS: 297 18:31:53 -464.009766 28.4587 BFGS: 298 18:31:53 -464.112740 28.2411 BFGS: 299 18:31:53 -464.215239 28.0345 BFGS: 300 18:31:53 -464.315870 27.7936 BFGS: 301 18:31:53 -464.415540 27.5502 BFGS: 302 18:31:53 -464.512819 27.2878 BFGS: 303 18:31:53 -464.608619 27.0243 BFGS: 304 18:31:54 -464.701972 26.7389 BFGS: 305 18:31:54 -464.793510 26.4523 BFGS: 306 18:31:54 -464.882267 26.1422 BFGS: 307 18:31:54 -464.969598 25.8287 BFGS: 308 18:31:54 -465.053411 25.4990 BFGS: 309 18:31:54 -465.134495 25.1623 BFGS: 310 18:31:54 -465.211999 24.7997 BFGS: 311 18:31:54 -465.286143 24.4319 BFGS: 312 18:31:54 -465.356160 24.0404 BFGS: 313 18:31:54 -465.421992 23.6396 BFGS: 314 18:31:54 -465.482955 23.2148 BFGS: 315 18:31:54 -465.538814 22.7782 BFGS: 316 18:31:54 -465.588880 22.3146 BFGS: 317 18:31:54 -465.632810 21.8375 BFGS: 318 18:31:54 -465.669886 21.3251 BFGS: 319 18:31:54 -465.699716 20.7986 BFGS: 320 18:31:54 -465.721502 20.2057 BFGS: 321 18:31:54 -465.733262 19.7790 BFGS: 322 18:31:54 -465.739305 19.5077 BFGS: 323 18:31:54 -465.745545 19.4324 BFGS: 324 18:31:54 -465.756588 19.5154 BFGS: 325 18:31:54 -465.759403 19.6677 BFGS: 326 18:31:55 -465.760853 19.8131 BFGS: 327 18:31:55 -465.761419 19.8914 BFGS: 328 18:31:55 -465.761622 19.9689 BFGS: 329 18:31:55 -465.761639 19.9733 BFGS: 330 18:31:55 -465.762005 20.0412 BFGS: 331 18:31:55 -465.762575 20.1048 BFGS: 332 18:31:55 -465.764456 20.2368 BFGS: 333 18:31:55 -465.768978 20.4339 BFGS: 334 18:31:55 -465.781146 20.7673 BFGS: 335 18:31:55 -465.809048 21.2372 BFGS: 336 18:31:55 -465.853056 21.6867 BFGS: 337 18:31:55 -465.916370 22.1163 BFGS: 338 18:31:55 -465.999228 22.5272 BFGS: 339 18:31:55 -466.100440 22.9211 BFGS: 340 18:31:55 -466.218264 23.2998 BFGS: 341 18:31:55 -466.350830 23.6646 BFGS: 342 18:31:55 -466.496350 24.0168 BFGS: 343 18:31:55 -466.653189 24.3575 BFGS: 344 18:31:55 -466.819898 24.6874 BFGS: 345 18:31:55 -466.995392 25.0087 BFGS: 346 18:31:55 -467.170983 25.3167 BFGS: 347 18:31:55 -467.355485 25.6202 BFGS: 348 18:31:55 -467.545993 25.9169 BFGS: 349 18:31:56 -467.741329 26.1980 BFGS: 350 18:31:56 -467.939083 26.4785 BFGS: 351 18:31:56 -468.140685 26.7505 BFGS: 352 18:31:56 -468.345833 27.0163 BFGS: 353 18:31:56 -468.550770 27.2702 BFGS: 354 18:31:56 -468.761097 27.5166 BFGS: 355 18:31:56 -468.969295 27.7535 BFGS: 356 18:31:56 -469.182186 27.9822 BFGS: 357 18:31:56 -469.398915 28.2027 BFGS: 358 18:31:56 -469.618977 28.3965 BFGS: 359 18:31:56 -469.838456 28.5982 BFGS: 360 18:31:56 -470.062037 28.7826 BFGS: 361 18:31:56 -470.289670 28.9696 BFGS: 362 18:31:56 -470.519906 29.1463 BFGS: 363 18:31:56 -470.753159 29.3135 BFGS: 364 18:31:56 -470.989629 29.4712 BFGS: 365 18:31:56 -471.229523 29.6194 BFGS: 366 18:31:56 -471.473112 29.7581 BFGS: 367 18:31:56 -471.720737 29.8872 BFGS: 368 18:31:56 -471.972816 30.0065 BFGS: 369 18:31:56 -472.229850 30.1162 BFGS: 370 18:31:56 -472.492425 30.2159 BFGS: 371 18:31:57 -472.761228 30.3058 BFGS: 372 18:31:57 -473.037696 30.3860 BFGS: 373 18:31:57 -473.317122 30.4556 BFGS: 374 18:31:57 -473.606830 30.4938 BFGS: 375 18:31:57 -473.909640 30.5450 BFGS: 376 18:31:57 -474.221856 30.5840 BFGS: 377 18:31:57 -474.547015 30.6120 BFGS: 378 18:31:57 -474.887343 30.6314 BFGS: 379 18:31:57 -475.236825 30.6414 BFGS: 380 18:31:57 -475.600264 30.6369 BFGS: 381 18:31:57 -475.987229 30.6213 BFGS: 382 18:31:57 -476.378583 30.5948 BFGS: 383 18:31:57 -476.802875 30.5045 BFGS: 384 18:31:57 -477.234264 30.4555 BFGS: 385 18:31:57 -477.705842 30.3913 BFGS: 386 18:31:57 -478.221476 30.3106 BFGS: 387 18:31:57 -478.785433 30.2119 BFGS: 388 18:31:57 -479.403219 30.0932 BFGS: 389 18:31:57 -480.081592 29.9523 BFGS: 390 18:31:57 -480.829080 29.7873 BFGS: 391 18:31:57 -481.643186 29.5959 BFGS: 392 18:31:57 -482.549763 29.3710 BFGS: 393 18:31:58 -483.562784 29.1073 BFGS: 394 18:31:58 -484.701569 28.8048 BFGS: 395 18:31:58 -485.997098 28.4850 BFGS: 396 18:31:58 -487.531817 28.0472 BFGS: 397 18:31:58 -489.267813 27.4980 BFGS: 398 18:31:58 -491.278332 26.8152 BFGS: 399 18:31:58 -493.579781 25.9862 BFGS: 400 18:31:58 -496.203736 24.9569 BFGS: 401 18:31:58 -498.624755 23.9601 BFGS: 402 18:31:58 -500.895455 22.9587 BFGS: 403 18:31:58 -503.123232 22.0270 BFGS: 404 18:31:58 -505.273297 21.0119 BFGS: 405 18:31:58 -507.474899 20.1381 BFGS: 406 18:31:58 -509.604028 19.0976 BFGS: 407 18:31:58 -511.800220 19.4105 BFGS: 408 18:31:58 -514.015907 20.3116 BFGS: 409 18:31:58 -516.269256 20.7808 BFGS: 410 18:31:58 -518.526561 21.1890 BFGS: 411 18:31:58 -520.797702 21.3166 BFGS: 412 18:31:58 -523.046176 21.3005 BFGS: 413 18:31:58 -525.237950 21.0283 BFGS: 414 18:31:58 -527.362751 20.5582 BFGS: 415 18:31:59 -529.376035 19.8561 BFGS: 416 18:31:59 -531.263000 18.9886 BFGS: 417 18:31:59 -533.013185 17.9334 BFGS: 418 18:31:59 -534.593452 16.7290 BFGS: 419 18:31:59 -536.025121 15.3093 BFGS: 420 18:31:59 -537.291291 13.6605 BFGS: 421 18:31:59 -538.373070 11.7868 BFGS: 422 18:31:59 -539.252742 9.7301 BFGS: 423 18:31:59 -539.932180 7.2895 BFGS: 424 18:31:59 -540.341440 4.9719 BFGS: 425 18:31:59 -540.535979 2.7688 BFGS: 426 18:31:59 -540.626669 1.6431 BFGS: 427 18:31:59 -540.676317 1.0048 BFGS: 428 18:31:59 -540.697209 0.3096 BFGS: 429 18:31:59 -540.700755 0.1620 BFGS: 430 18:31:59 -540.700962 0.0409 BFGS: 431 18:31:59 -540.700974 0.0103 BFGS: 432 18:31:59 -540.700975 0.0002 BFGS: 433 18:31:59 -540.700975 0.0000 BFGS: 434 18:31:59 -540.700975 0.0000 BFGS: 435 18:31:59 -540.700975 0.0000 Minimization converged after 435 steps. Maximum force component: 4.989272109830988e-09 eV/Angstrom Maximum stress component: 1.7211481527090833e-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([[2.3322435417644796, 3.066379889220603e-17, -7.180898529211734e-15], [-1.1661217708822398, 2.0197821549802204, 3.0986553868239066e-15], [-4.0201476453116195e-14, 6.8837499300196165e-15, 29.615617877323828]]) forces = [[-5.03789310e-24 8.62652424e-25 3.71128605e-09] [ 5.03786857e-24 -8.62649591e-25 -3.71128605e-09] [-5.03788084e-24 8.62649591e-25 3.71128605e-09] [ 5.03787920e-24 -8.62652424e-25 -3.71128605e-09] [-5.03788820e-24 8.62651007e-25 3.71128605e-09] [ 5.03787511e-24 -8.62648175e-25 -3.71128605e-09] [ 6.77266880e-24 -1.15969450e-24 -4.98927211e-09] [-6.77266594e-24 1.15969450e-24 4.98927211e-09] [ 6.77266594e-24 -1.15969450e-24 -4.98927211e-09] [-6.77266921e-24 1.15969450e-24 4.98927211e-09] [ 6.77266921e-24 -1.15969450e-24 -4.98927211e-09] [-6.77267003e-24 1.15969450e-24 4.98927211e-09] [-3.17133731e-44 5.43032120e-45 2.33626031e-29] [ 2.81896650e-44 -4.82695218e-45 -2.07667583e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.58153899e-24 1.12697326e-24 4.84847274e-09] [ 6.58149157e-24 -1.12696193e-24 -4.84847274e-09] [-6.58149075e-24 1.12696193e-24 4.84847274e-09] [ 6.58148012e-24 -1.12698459e-24 -4.84847274e-09] [-6.58151283e-24 1.12695060e-24 4.84847274e-09] [ 6.58146049e-24 -1.12697326e-24 -4.84847274e-09]] stress = [8.86944316e-11 8.86944316e-11 1.72114815e-10 1.12941598e-25 4.91591721e-25 1.04460828e-26] energy per atom = -25.747665480781684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0