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 16:36:42 -305.915288 15.148710 BFGS: 1 16:36:43 -312.603475 17.870029 BFGS: 2 16:36:43 -315.876271 17.851673 BFGS: 3 16:36:44 -318.926099 17.635674 BFGS: 4 16:36:45 -321.824773 17.367250 BFGS: 5 16:36:46 -324.601046 17.096721 BFGS: 6 16:36:46 -327.259723 16.832195 BFGS: 7 16:36:47 -329.796775 16.566697 BFGS: 8 16:36:48 -332.209715 16.292495 BFGS: 9 16:36:49 -334.501009 16.005942 BFGS: 10 16:36:50 -336.678669 15.729909 BFGS: 11 16:36:50 -338.751922 15.419135 BFGS: 12 16:36:51 -340.724063 15.097237 BFGS: 13 16:36:52 -342.599751 14.762190 BFGS: 14 16:36:53 -344.384799 14.422029 BFGS: 15 16:36:53 -346.088146 14.063709 BFGS: 16 16:36:54 -347.705093 13.685542 BFGS: 17 16:36:55 -349.237695 13.291127 BFGS: 18 16:36:55 -350.687341 12.879914 BFGS: 19 16:36:56 -352.055137 12.451901 BFGS: 20 16:36:57 -353.341992 12.007388 BFGS: 21 16:36:58 -354.549138 11.562860 BFGS: 22 16:36:59 -355.675156 11.092637 BFGS: 23 16:36:59 -356.722884 10.603416 BFGS: 24 16:37:00 -357.694063 10.120165 BFGS: 25 16:37:01 -358.587845 9.614008 BFGS: 26 16:37:02 -359.407962 9.107228 BFGS: 27 16:37:03 -360.156549 8.582551 BFGS: 28 16:37:03 -360.834736 8.052929 BFGS: 29 16:37:04 -361.445441 7.546122 BFGS: 30 16:37:05 -361.991144 7.025203 BFGS: 31 16:37:06 -362.476085 6.507547 BFGS: 32 16:37:07 -362.903887 5.995287 BFGS: 33 16:37:07 -363.278119 5.490204 BFGS: 34 16:37:08 -363.603359 4.997741 BFGS: 35 16:37:09 -363.884476 4.522760 BFGS: 36 16:37:10 -364.126690 4.077409 BFGS: 37 16:37:11 -364.336380 3.656242 BFGS: 38 16:37:12 -364.517704 3.249838 BFGS: 39 16:37:12 -364.676533 2.886672 BFGS: 40 16:37:13 -364.818090 2.544186 BFGS: 41 16:37:14 -364.947765 2.249742 BFGS: 42 16:37:15 -365.069977 1.975741 BFGS: 43 16:37:16 -365.188937 1.747430 BFGS: 44 16:37:16 -365.307616 1.534466 BFGS: 45 16:37:17 -365.428284 1.561930 BFGS: 46 16:37:18 -365.548672 1.846266 BFGS: 47 16:37:19 -365.669257 2.148975 BFGS: 48 16:37:19 -365.790162 2.454029 BFGS: 49 16:37:20 -365.912249 2.780867 BFGS: 50 16:37:21 -366.035995 3.110354 BFGS: 51 16:37:22 -366.162722 3.470021 BFGS: 52 16:37:23 -366.292986 3.825084 BFGS: 53 16:37:23 -366.428993 4.227695 BFGS: 54 16:37:24 -366.570827 4.598197 BFGS: 55 16:37:25 -366.723030 5.094972 BFGS: 56 16:37:26 -366.825236 5.977959 BFGS: 57 16:37:26 -367.015629 6.356929 BFGS: 58 16:37:27 -367.223988 6.777399 BFGS: 59 16:37:28 -367.453928 7.225295 BFGS: 60 16:37:29 -367.709939 7.695580 BFGS: 61 16:37:29 -367.997858 8.186903 BFGS: 62 16:37:30 -368.325742 8.687908 BFGS: 63 16:37:31 -368.702171 9.195028 BFGS: 64 16:37:32 -369.136860 9.737159 BFGS: 65 16:37:33 -369.638717 10.286317 BFGS: 66 16:37:34 -370.219920 10.840384 BFGS: 67 16:37:35 -370.893979 11.393505 BFGS: 68 16:37:35 -371.675916 11.939220 BFGS: 69 16:37:36 -372.584000 12.455448 BFGS: 70 16:37:37 -373.635871 12.949413 BFGS: 71 16:37:38 -374.857699 13.405952 BFGS: 72 16:37:39 -376.258534 14.253136 BFGS: 73 16:37:40 -377.868992 15.256291 BFGS: 74 16:37:41 -379.702842 16.252204 BFGS: 75 16:37:42 -381.786746 17.216494 BFGS: 76 16:37:42 -384.131506 18.115399 BFGS: 77 16:37:43 -386.762506 18.903027 BFGS: 78 16:37:44 -389.698185 19.544539 BFGS: 79 16:37:45 -392.972599 19.964052 BFGS: 80 16:37:46 -396.658236 20.053021 BFGS: 81 16:37:47 -400.800709 19.610076 BFGS: 82 16:37:48 -404.473932 18.625453 BFGS: 83 16:37:48 -407.821123 17.119177 BFGS: 84 16:37:49 -410.897348 14.965111 BFGS: 85 16:37:50 -413.648629 12.753494 BFGS: 86 16:37:51 -415.929433 12.158817 BFGS: 87 16:37:52 -417.254131 11.439170 BFGS: 88 16:37:52 -417.489069 11.108764 BFGS: 89 16:37:53 -417.735966 10.568040 BFGS: 90 16:37:54 -417.857680 10.249659 BFGS: 91 16:37:55 -418.015199 9.872155 BFGS: 92 16:37:56 -418.160582 9.527718 BFGS: 93 16:37:57 -418.298822 9.197458 BFGS: 94 16:37:58 -418.431988 8.896862 BFGS: 95 16:37:59 -418.561442 8.565564 BFGS: 96 16:38:00 -418.687938 8.211675 BFGS: 97 16:38:01 -418.812881 7.876649 BFGS: 98 16:38:02 -418.936747 7.576315 BFGS: 99 16:38:03 -419.060378 7.332327 BFGS: 100 16:38:04 -419.184634 7.102280 BFGS: 101 16:38:05 -419.310390 6.884122 BFGS: 102 16:38:06 -419.438365 6.676087 BFGS: 103 16:38:07 -419.569163 6.476934 BFGS: 104 16:38:08 -419.703280 6.285521 BFGS: 105 16:38:08 -419.841126 6.100841 BFGS: 106 16:38:09 -419.983031 5.921986 BFGS: 107 16:38:10 -420.129258 5.748139 BFGS: 108 16:38:11 -420.280012 5.578559 BFGS: 109 16:38:12 -420.435584 5.415197 BFGS: 110 16:38:13 -420.595956 5.252259 BFGS: 111 16:38:13 -420.761839 5.131474 BFGS: 112 16:38:14 -420.933508 4.965044 BFGS: 113 16:38:15 -421.110390 4.815008 BFGS: 114 16:38:16 -421.292435 4.697313 BFGS: 115 16:38:17 -421.480156 4.530567 BFGS: 116 16:38:17 -421.673670 4.395063 BFGS: 117 16:38:18 -421.873285 4.249882 BFGS: 118 16:38:19 -422.077243 4.092313 BFGS: 119 16:38:20 -422.285793 3.937587 BFGS: 120 16:38:21 -422.498757 3.781926 BFGS: 121 16:38:21 -422.716054 3.626058 BFGS: 122 16:38:22 -422.938602 3.514314 BFGS: 123 16:38:23 -423.165973 3.353593 BFGS: 124 16:38:24 -423.397566 3.196847 BFGS: 125 16:38:25 -423.632941 3.037953 BFGS: 126 16:38:25 -423.872244 2.878309 BFGS: 127 16:38:26 -424.115268 3.091065 BFGS: 128 16:38:27 -424.361736 3.449236 BFGS: 129 16:38:28 -424.611593 3.805830 BFGS: 130 16:38:29 -424.864706 4.164486 BFGS: 131 16:38:29 -425.121062 4.517600 BFGS: 132 16:38:30 -425.380422 4.869178 BFGS: 133 16:38:31 -425.642692 5.219026 BFGS: 134 16:38:32 -425.907751 5.567149 BFGS: 135 16:38:33 -426.175489 5.913536 BFGS: 136 16:38:33 -426.445797 6.258178 BFGS: 137 16:38:34 -426.718569 6.601069 BFGS: 138 16:38:35 -426.994020 6.934531 BFGS: 139 16:38:36 -427.271993 7.274047 BFGS: 140 16:38:37 -427.552086 7.611645 BFGS: 141 16:38:38 -427.834244 7.947540 BFGS: 142 16:38:38 -428.118358 8.281659 BFGS: 143 16:38:39 -428.404340 8.614021 BFGS: 144 16:38:40 -428.692097 8.944617 BFGS: 145 16:38:41 -428.981540 9.273447 BFGS: 146 16:38:42 -429.272583 9.600509 BFGS: 147 16:38:43 -429.565141 9.925802 BFGS: 148 16:38:43 -429.859131 10.249323 BFGS: 149 16:38:44 -430.154472 10.571070 BFGS: 150 16:38:45 -430.451084 10.891040 BFGS: 151 16:38:46 -430.748976 11.209230 BFGS: 152 16:38:47 -431.048393 11.541033 BFGS: 153 16:38:48 -431.350460 11.853385 BFGS: 154 16:38:48 -431.653408 12.156445 BFGS: 155 16:38:49 -431.958346 12.466297 BFGS: 156 16:38:50 -432.263943 12.775864 BFGS: 157 16:38:51 -432.570368 13.083487 BFGS: 158 16:38:52 -432.877445 13.389240 BFGS: 159 16:38:53 -433.185284 13.690485 BFGS: 160 16:38:53 -433.494489 13.994470 BFGS: 161 16:38:54 -433.804362 14.294474 BFGS: 162 16:38:55 -434.114670 14.592550 BFGS: 163 16:38:56 -434.425523 14.889165 BFGS: 164 16:38:57 -434.736552 15.183681 BFGS: 165 16:38:58 -435.047813 15.476370 BFGS: 166 16:38:59 -435.359344 15.763353 BFGS: 167 16:38:59 -435.670818 16.051313 BFGS: 168 16:39:00 -435.982436 16.338338 BFGS: 169 16:39:01 -436.293987 16.623160 BFGS: 170 16:39:02 -436.605457 16.906025 BFGS: 171 16:39:03 -436.916922 17.177516 BFGS: 172 16:39:03 -437.228774 17.455605 BFGS: 173 16:39:04 -437.540930 17.732928 BFGS: 174 16:39:05 -437.852145 18.007001 BFGS: 175 16:39:06 -438.163637 18.280628 BFGS: 176 16:39:07 -438.474470 18.551230 BFGS: 177 16:39:08 -438.784873 18.819215 BFGS: 178 16:39:09 -439.095293 19.084482 BFGS: 179 16:39:10 -439.405936 19.347916 BFGS: 180 16:39:11 -439.715987 19.609214 BFGS: 181 16:39:11 -440.025342 19.868276 BFGS: 182 16:39:12 -440.333943 20.125019 BFGS: 183 16:39:13 -440.641735 20.369214 BFGS: 184 16:39:14 -440.950061 20.617601 BFGS: 185 16:39:15 -441.257715 20.867427 BFGS: 186 16:39:16 -441.564336 21.114945 BFGS: 187 16:39:17 -441.869875 21.360012 BFGS: 188 16:39:18 -442.174282 21.602614 BFGS: 189 16:39:18 -442.477525 21.846267 BFGS: 190 16:39:19 -442.779597 22.084009 BFGS: 191 16:39:20 -443.080378 22.319062 BFGS: 192 16:39:21 -443.379853 22.550901 BFGS: 193 16:39:22 -443.678830 22.782494 BFGS: 194 16:39:23 -443.976417 23.009427 BFGS: 195 16:39:23 -444.272932 23.249760 BFGS: 196 16:39:24 -444.568007 23.471355 BFGS: 197 16:39:25 -444.861441 23.690623 BFGS: 198 16:39:26 -445.153248 23.907074 BFGS: 199 16:39:27 -445.443378 24.120782 BFGS: 200 16:39:27 -445.732308 24.356530 BFGS: 201 16:39:28 -446.019558 24.564143 BFGS: 202 16:39:29 -446.304932 24.769679 BFGS: 203 16:39:30 -446.588456 24.972285 BFGS: 204 16:39:31 -446.870089 25.172030 BFGS: 205 16:39:32 -447.150432 25.393615 BFGS: 206 16:39:33 -447.428811 25.587419 BFGS: 207 16:39:33 -447.705138 25.778642 BFGS: 208 16:39:34 -447.979408 25.966887 BFGS: 209 16:39:35 -448.251593 26.152158 BFGS: 210 16:39:36 -448.521666 26.334437 BFGS: 211 16:39:37 -448.789600 26.513706 BFGS: 212 16:39:37 -449.055370 26.689949 BFGS: 213 16:39:38 -449.318949 26.863150 BFGS: 214 16:39:39 -449.580314 27.033292 BFGS: 215 16:39:40 -449.839441 27.200360 BFGS: 216 16:39:40 -450.096310 27.364338 BFGS: 217 16:39:41 -450.351024 27.532969 BFGS: 218 16:39:42 -450.604085 27.720272 BFGS: 219 16:39:43 -450.855245 27.872061 BFGS: 220 16:39:43 -451.104040 28.023060 BFGS: 221 16:39:44 -451.350448 28.171590 BFGS: 222 16:39:45 -451.594500 28.316978 BFGS: 223 16:39:46 -451.836186 28.459185 BFGS: 224 16:39:46 -452.076220 28.594397 BFGS: 225 16:39:47 -452.313791 28.730032 BFGS: 226 16:39:48 -452.548937 28.862656 BFGS: 227 16:39:48 -452.781669 28.992062 BFGS: 228 16:39:49 -453.012953 29.102903 BFGS: 229 16:39:50 -453.242085 29.227576 BFGS: 230 16:39:50 -453.469537 29.345046 BFGS: 231 16:39:51 -453.694598 29.461893 BFGS: 232 16:39:52 -453.917216 29.575158 BFGS: 233 16:39:53 -454.137388 29.685103 BFGS: 234 16:39:53 -454.355121 29.791730 BFGS: 235 16:39:54 -454.570424 29.895033 BFGS: 236 16:39:55 -454.783306 29.995001 BFGS: 237 16:39:55 -454.993776 30.091623 BFGS: 238 16:39:56 -455.201847 30.184888 BFGS: 239 16:39:57 -455.407530 30.274785 BFGS: 240 16:39:58 -455.610838 30.361301 BFGS: 241 16:39:59 -455.811784 30.444423 BFGS: 242 16:39:59 -456.010382 30.524138 BFGS: 243 16:40:00 -456.206647 30.600431 BFGS: 244 16:40:01 -456.400595 30.673287 BFGS: 245 16:40:02 -456.592243 30.742690 BFGS: 246 16:40:03 -456.781606 30.808623 BFGS: 247 16:40:04 -456.968703 30.871067 BFGS: 248 16:40:05 -457.153553 30.930003 BFGS: 249 16:40:05 -457.336172 30.985409 BFGS: 250 16:40:06 -457.516581 31.037264 BFGS: 251 16:40:07 -457.694798 31.085542 BFGS: 252 16:40:08 -457.870844 31.130217 BFGS: 253 16:40:09 -458.044920 31.186745 BFGS: 254 16:40:09 -458.217280 31.223344 BFGS: 255 16:40:10 -458.387538 31.257157 BFGS: 256 16:40:11 -458.555676 31.287199 BFGS: 257 16:40:12 -458.721733 31.313500 BFGS: 258 16:40:12 -458.885733 31.336001 BFGS: 259 16:40:13 -459.047699 31.354658 BFGS: 260 16:40:14 -459.207656 31.369428 BFGS: 261 16:40:15 -459.365625 31.380260 BFGS: 262 16:40:16 -459.521630 31.387104 BFGS: 263 16:40:16 -459.675693 31.389904 BFGS: 264 16:40:17 -459.828100 31.416547 BFGS: 265 16:40:18 -459.978794 31.410423 BFGS: 266 16:40:19 -460.127684 31.401058 BFGS: 267 16:40:19 -460.275638 31.386553 BFGS: 268 16:40:20 -460.421500 31.368927 BFGS: 269 16:40:21 -460.566036 31.345358 BFGS: 270 16:40:22 -460.709432 31.315749 BFGS: 271 16:40:23 -460.850643 31.282996 BFGS: 272 16:40:23 -460.990228 31.246895 BFGS: 273 16:40:24 -461.128061 31.205494 BFGS: 274 16:40:25 -461.264441 31.156221 BFGS: 275 16:40:26 -461.399078 31.105604 BFGS: 276 16:40:27 -461.532043 31.048931 BFGS: 277 16:40:27 -461.663419 30.987364 BFGS: 278 16:40:28 -461.793538 30.919954 BFGS: 279 16:40:29 -461.921999 30.846781 BFGS: 280 16:40:30 -462.048936 30.768749 BFGS: 281 16:40:31 -462.175358 30.735069 BFGS: 282 16:40:31 -462.300017 30.642861 BFGS: 283 16:40:32 -462.423406 30.547894 BFGS: 284 16:40:33 -462.545211 30.444649 BFGS: 285 16:40:34 -462.666053 30.357756 BFGS: 286 16:40:35 -462.785675 30.240823 BFGS: 287 16:40:35 -462.903912 30.117031 BFGS: 288 16:40:36 -463.020756 29.986282 BFGS: 289 16:40:37 -463.136198 29.848145 BFGS: 290 16:40:38 -463.250250 29.702489 BFGS: 291 16:40:39 -463.362914 29.548972 BFGS: 292 16:40:39 -463.474198 29.387421 BFGS: 293 16:40:40 -463.584096 29.217512 BFGS: 294 16:40:41 -463.692605 29.039041 BFGS: 295 16:40:42 -463.799709 28.851678 BFGS: 296 16:40:43 -463.905388 28.655196 BFGS: 297 16:40:43 -464.009766 28.458697 BFGS: 298 16:40:44 -464.112740 28.241134 BFGS: 299 16:40:45 -464.215239 28.034458 BFGS: 300 16:40:46 -464.315870 27.793650 BFGS: 301 16:40:46 -464.415540 27.550208 BFGS: 302 16:40:47 -464.512819 27.287795 BFGS: 303 16:40:48 -464.608619 27.024349 BFGS: 304 16:40:49 -464.701972 26.738851 BFGS: 305 16:40:50 -464.793510 26.452305 BFGS: 306 16:40:51 -464.882267 26.142230 BFGS: 307 16:40:52 -464.969598 25.828736 BFGS: 308 16:40:52 -465.053411 25.498996 BFGS: 309 16:40:53 -465.134495 25.162271 BFGS: 310 16:40:54 -465.211999 24.799653 BFGS: 311 16:40:55 -465.286143 24.431945 BFGS: 312 16:40:56 -465.356160 24.040375 BFGS: 313 16:40:57 -465.421992 23.639636 BFGS: 314 16:40:58 -465.482955 23.214803 BFGS: 315 16:40:58 -465.538814 22.778226 BFGS: 316 16:40:59 -465.588880 22.314604 BFGS: 317 16:41:00 -465.632810 21.837522 BFGS: 318 16:41:01 -465.669886 21.325085 BFGS: 319 16:41:02 -465.699716 20.798583 BFGS: 320 16:41:03 -465.721502 20.205737 BFGS: 321 16:41:04 -465.733262 19.779050 BFGS: 322 16:41:04 -465.739305 19.507713 BFGS: 323 16:41:05 -465.745545 19.432405 BFGS: 324 16:41:06 -465.756588 19.515434 BFGS: 325 16:41:07 -465.759403 19.667673 BFGS: 326 16:41:08 -465.760853 19.813067 BFGS: 327 16:41:08 -465.761419 19.891354 BFGS: 328 16:41:09 -465.761622 19.968898 BFGS: 329 16:41:10 -465.761639 19.973280 BFGS: 330 16:41:11 -465.762005 20.041224 BFGS: 331 16:41:12 -465.762575 20.104763 BFGS: 332 16:41:13 -465.764456 20.236770 BFGS: 333 16:41:14 -465.768978 20.433925 BFGS: 334 16:41:14 -465.781146 20.767301 BFGS: 335 16:41:15 -465.809048 21.237223 BFGS: 336 16:41:16 -465.853056 21.686725 BFGS: 337 16:41:17 -465.916370 22.116283 BFGS: 338 16:41:18 -465.999228 22.527197 BFGS: 339 16:41:19 -466.100440 22.921144 BFGS: 340 16:41:20 -466.218264 23.299784 BFGS: 341 16:41:20 -466.350830 23.664593 BFGS: 342 16:41:21 -466.496350 24.016815 BFGS: 343 16:41:22 -466.653189 24.357472 BFGS: 344 16:41:23 -466.819898 24.687385 BFGS: 345 16:41:24 -466.995392 25.008703 BFGS: 346 16:41:25 -467.170983 25.316658 BFGS: 347 16:41:26 -467.355485 25.620229 BFGS: 348 16:41:27 -467.545993 25.916940 BFGS: 349 16:41:28 -467.741329 26.198045 BFGS: 350 16:41:29 -467.939083 26.478461 BFGS: 351 16:41:30 -468.140685 26.750479 BFGS: 352 16:41:31 -468.345833 27.016338 BFGS: 353 16:41:32 -468.550770 27.270198 BFGS: 354 16:41:32 -468.761097 27.516580 BFGS: 355 16:41:33 -468.969295 27.753528 BFGS: 356 16:41:34 -469.182186 27.982182 BFGS: 357 16:41:35 -469.398915 28.202679 BFGS: 358 16:41:36 -469.618977 28.396489 BFGS: 359 16:41:37 -469.838456 28.598153 BFGS: 360 16:41:37 -470.062037 28.782597 BFGS: 361 16:41:38 -470.289670 28.969625 BFGS: 362 16:41:39 -470.519906 29.146315 BFGS: 363 16:41:40 -470.753159 29.313466 BFGS: 364 16:41:40 -470.989629 29.471185 BFGS: 365 16:41:41 -471.229523 29.619423 BFGS: 366 16:41:41 -471.473112 29.758109 BFGS: 367 16:41:42 -471.720737 29.887169 BFGS: 368 16:41:43 -471.972816 30.006538 BFGS: 369 16:41:43 -472.229850 30.116151 BFGS: 370 16:41:44 -472.492425 30.215942 BFGS: 371 16:41:44 -472.761228 30.305836 BFGS: 372 16:41:45 -473.037696 30.386011 BFGS: 373 16:41:46 -473.317122 30.455639 BFGS: 374 16:41:46 -473.606830 30.493813 BFGS: 375 16:41:47 -473.909640 30.545027 BFGS: 376 16:41:48 -474.221856 30.583960 BFGS: 377 16:41:48 -474.547015 30.611995 BFGS: 378 16:41:49 -474.887343 30.631377 BFGS: 379 16:41:50 -475.236825 30.641378 BFGS: 380 16:41:50 -475.600264 30.636886 BFGS: 381 16:41:51 -475.987229 30.621291 BFGS: 382 16:41:52 -476.378583 30.594838 BFGS: 383 16:41:52 -476.802875 30.504549 BFGS: 384 16:41:53 -477.234264 30.455477 BFGS: 385 16:41:54 -477.705842 30.391299 BFGS: 386 16:41:55 -478.221476 30.310614 BFGS: 387 16:41:55 -478.785433 30.211889 BFGS: 388 16:41:56 -479.403219 30.093235 BFGS: 389 16:41:57 -480.081592 29.952336 BFGS: 390 16:41:58 -480.829080 29.787349 BFGS: 391 16:41:59 -481.643186 29.595892 BFGS: 392 16:41:59 -482.549763 29.371009 BFGS: 393 16:42:00 -483.562784 29.107296 BFGS: 394 16:42:01 -484.701569 28.804772 BFGS: 395 16:42:02 -485.997098 28.484963 BFGS: 396 16:42:02 -487.531817 28.047178 BFGS: 397 16:42:03 -489.267813 27.498010 BFGS: 398 16:42:04 -491.278332 26.815243 BFGS: 399 16:42:05 -493.579781 25.986218 BFGS: 400 16:42:06 -496.203736 24.956903 BFGS: 401 16:42:06 -498.624755 23.960108 BFGS: 402 16:42:07 -500.895455 22.958650 BFGS: 403 16:42:08 -503.123232 22.027039 BFGS: 404 16:42:09 -505.273297 21.011934 BFGS: 405 16:42:09 -507.474899 20.138147 BFGS: 406 16:42:10 -509.604028 19.097586 BFGS: 407 16:42:11 -511.800220 19.410545 BFGS: 408 16:42:12 -514.015907 20.311611 BFGS: 409 16:42:13 -516.269256 20.780751 BFGS: 410 16:42:14 -518.526561 21.189017 BFGS: 411 16:42:15 -520.797702 21.316560 BFGS: 412 16:42:15 -523.046176 21.300470 BFGS: 413 16:42:16 -525.237950 21.028308 BFGS: 414 16:42:17 -527.362751 20.558228 BFGS: 415 16:42:17 -529.376035 19.856073 BFGS: 416 16:42:18 -531.263000 18.988560 BFGS: 417 16:42:19 -533.013185 17.933393 BFGS: 418 16:42:20 -534.593452 16.729040 BFGS: 419 16:42:21 -536.025121 15.309349 BFGS: 420 16:42:21 -537.291291 13.660545 BFGS: 421 16:42:22 -538.373070 11.786754 BFGS: 422 16:42:23 -539.252742 9.730076 BFGS: 423 16:42:24 -539.932180 7.289499 BFGS: 424 16:42:24 -540.341440 4.971899 BFGS: 425 16:42:25 -540.535979 2.768816 BFGS: 426 16:42:26 -540.626669 1.643057 BFGS: 427 16:42:27 -540.676317 1.004759 BFGS: 428 16:42:27 -540.697209 0.309604 BFGS: 429 16:42:28 -540.700755 0.162024 BFGS: 430 16:42:29 -540.700962 0.040859 BFGS: 431 16:42:30 -540.700974 0.010273 BFGS: 432 16:42:31 -540.700975 0.000164 BFGS: 433 16:42:32 -540.700975 0.000012 BFGS: 434 16:42:33 -540.700975 0.000000 BFGS: 435 16:42:33 -540.700975 0.000000 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