element(s): ['Al', 'V'] AFLOW prototype label: A45B7_mC104_12_a8i7j_cij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.9036', '0.36432481', '0.98598806', '148.9832', '0.38953871', '0.27431331', '0.78269354', '0.99035539', '0.012705381', '0.13776989', '0.76476145', '0.74272106', '0.64075594', '0.058594699', '0.01603277', '0.38730453', '0.24533289', '0.65482166', '0.23267096', '0.50835758', '0.011683751', '0.260747', '0.8296172', '0.18529963', '0.14912544', '0.073730767', '0.31496577', '0.36822284', '0.30879299', '0.30651644', '0.64350495', '0.42257718', '0.19357031', '0.87714484', '0.93131811', '0.31611911', '0.12143008', '0.66908117', '0.68647365', '0.70491122', '0.079426843', '0.31827648', '0.51058793', '0.66758418', '0.32999292', '0.081702481'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.38953871 0. 0.27431331] [0.78269354 0. 0.99035539] [0.01270538 0. 0.13776989] [0.76476145 0. 0.74272106] [0.64075594 0. 0.0585947 ] [0.01603277 0. 0.38730453] [0.24533289 0. 0.65482166] [0.23267096 0. 0.50835758] [0.3296172 0.68529963 0.14912544] [0.57373077 0.81496577 0.36822284] [0.80879299 0.80651644 0.64350495] [0.92257718 0.69357031 0.87714484] [0.43131811 0.81611911 0.12143008] [0.16908117 0.18647365 0.70491122] [0.57942684 0.81827648 0.51058793] [0. 0. 0.5 ] [0.01168375 0. 0.260747 ] [0.16758418 0.82999292 0.08170248]] spacegroup = 12 cell = [[20.9036, 0, 0], [0, 7.6157, 0], [-17.663704758038, 0, 10.620474975766]] ========================================= Step Time Energy fmax BFGS: 0 15:35:34 -373.525061 1.540705 BFGS: 1 15:35:34 -374.303052 1.511887 BFGS: 2 15:35:34 -375.395610 1.356536 BFGS: 3 15:35:34 -376.116578 1.155803 BFGS: 4 15:35:35 -376.652519 0.928550 BFGS: 5 15:35:35 -377.072605 0.889531 BFGS: 6 15:35:35 -377.408721 0.862347 BFGS: 7 15:35:35 -377.681998 0.835322 BFGS: 8 15:35:36 -377.887500 0.810686 BFGS: 9 15:35:36 -378.062636 0.787135 BFGS: 10 15:35:36 -378.226822 0.764094 BFGS: 11 15:35:36 -378.385955 0.741489 BFGS: 12 15:35:36 -378.540128 0.719420 BFGS: 13 15:35:36 -378.688257 0.697973 BFGS: 14 15:35:37 -378.829596 0.677172 BFGS: 15 15:35:37 -378.963839 0.657002 BFGS: 16 15:35:37 -379.090920 0.637428 BFGS: 17 15:35:37 -379.210875 0.618409 BFGS: 18 15:35:37 -379.323793 0.599906 BFGS: 19 15:35:38 -379.429817 0.581878 BFGS: 20 15:35:38 -379.529155 0.564278 BFGS: 21 15:35:38 -379.622090 0.547053 BFGS: 22 15:35:38 -379.708974 0.530143 BFGS: 23 15:35:38 -379.790221 0.513487 BFGS: 24 15:35:38 -379.866276 0.497024 BFGS: 25 15:35:39 -379.937595 0.480698 BFGS: 26 15:35:39 -380.004623 0.464460 BFGS: 27 15:35:39 -380.067771 0.448265 BFGS: 28 15:35:39 -380.127405 0.432083 BFGS: 29 15:35:39 -380.183835 0.415891 BFGS: 30 15:35:40 -380.237311 0.399675 BFGS: 31 15:35:40 -380.288023 0.383436 BFGS: 32 15:35:40 -380.336107 0.374252 BFGS: 33 15:35:40 -380.381645 0.371273 BFGS: 34 15:35:40 -380.424678 0.364289 BFGS: 35 15:35:40 -380.465213 0.352869 BFGS: 36 15:35:40 -380.503233 0.336723 BFGS: 37 15:35:40 -380.538711 0.315664 BFGS: 38 15:35:41 -380.571617 0.289587 BFGS: 39 15:35:41 -380.601939 0.258452 BFGS: 40 15:35:41 -380.629700 0.240763 BFGS: 41 15:35:41 -380.654985 0.226359 BFGS: 42 15:35:41 -380.677981 0.212596 BFGS: 43 15:35:41 -380.699042 0.199632 BFGS: 44 15:35:42 -380.718798 0.187668 BFGS: 45 15:35:42 -380.738373 0.176990 BFGS: 46 15:35:42 -380.759843 0.183296 BFGS: 47 15:35:42 -380.784698 0.213561 BFGS: 48 15:35:42 -380.809973 0.244816 BFGS: 49 15:35:42 -380.837149 0.226449 BFGS: 50 15:35:42 -380.859135 0.183749 BFGS: 51 15:35:42 -380.883755 0.184919 BFGS: 52 15:35:43 -380.903071 0.177652 BFGS: 53 15:35:43 -380.917619 0.168883 BFGS: 54 15:35:43 -380.930356 0.159864 BFGS: 55 15:35:43 -380.941933 0.163643 BFGS: 56 15:35:43 -380.952601 0.171721 BFGS: 57 15:35:43 -380.962521 0.179844 BFGS: 58 15:35:43 -380.971854 0.187850 BFGS: 59 15:35:43 -380.980785 0.195591 BFGS: 60 15:35:44 -380.989540 0.202917 BFGS: 61 15:35:44 -380.998393 0.209653 BFGS: 62 15:35:44 -381.007671 0.215580 BFGS: 63 15:35:44 -381.017765 0.220405 BFGS: 64 15:35:44 -381.029123 0.223721 BFGS: 65 15:35:44 -381.042253 0.224936 BFGS: 66 15:35:44 -381.056440 0.223342 BFGS: 67 15:35:45 -381.070371 0.219240 BFGS: 68 15:35:45 -381.084550 0.213269 BFGS: 69 15:35:45 -381.099152 0.206124 BFGS: 70 15:35:45 -381.114183 0.198510 BFGS: 71 15:35:45 -381.129574 0.191108 BFGS: 72 15:35:45 -381.145230 0.184537 BFGS: 73 15:35:45 -381.161046 0.179297 BFGS: 74 15:35:45 -381.176907 0.175711 BFGS: 75 15:35:45 -381.192195 0.175092 BFGS: 76 15:35:45 -381.205748 0.182848 BFGS: 77 15:35:46 -381.218233 0.186599 BFGS: 78 15:35:46 -381.230018 0.187122 BFGS: 79 15:35:46 -381.241311 0.184998 BFGS: 80 15:35:46 -381.252238 0.181997 BFGS: 81 15:35:46 -381.262877 0.185038 BFGS: 82 15:35:46 -381.273278 0.188237 BFGS: 83 15:35:46 -381.283475 0.191520 BFGS: 84 15:35:46 -381.293490 0.194832 BFGS: 85 15:35:47 -381.303340 0.198130 BFGS: 86 15:35:47 -381.313036 0.201376 BFGS: 87 15:35:47 -381.322589 0.204539 BFGS: 88 15:35:47 -381.332009 0.207592 BFGS: 89 15:35:47 -381.341309 0.210507 BFGS: 90 15:35:47 -381.350505 0.213260 BFGS: 91 15:35:47 -381.359621 0.215823 BFGS: 92 15:35:48 -381.368689 0.218164 BFGS: 93 15:35:48 -381.377757 0.220250 BFGS: 94 15:35:48 -381.386807 0.222022 BFGS: 95 15:35:48 -381.395535 0.223369 BFGS: 96 15:35:48 -381.404096 0.224282 BFGS: 97 15:35:48 -381.412637 0.224763 BFGS: 98 15:35:48 -381.421292 0.224830 BFGS: 99 15:35:48 -381.430174 0.224515 BFGS: 100 15:35:48 -381.439364 0.223863 BFGS: 101 15:35:49 -381.448913 0.222933 BFGS: 102 15:35:49 -381.458842 0.221792 BFGS: 103 15:35:49 -381.469143 0.220519 BFGS: 104 15:35:49 -381.479789 0.219194 BFGS: 105 15:35:49 -381.490732 0.217908 BFGS: 106 15:35:49 -381.501914 0.216753 BFGS: 107 15:35:49 -381.513270 0.215819 BFGS: 108 15:35:49 -381.524738 0.215195 BFGS: 109 15:35:49 -381.536261 0.214952 BFGS: 110 15:35:50 -381.547797 0.215143 BFGS: 111 15:35:50 -381.559319 0.215784 BFGS: 112 15:35:50 -381.570818 0.216859 BFGS: 113 15:35:50 -381.582299 0.218313 BFGS: 114 15:35:50 -381.593779 0.220065 BFGS: 115 15:35:50 -381.605283 0.222018 BFGS: 116 15:35:50 -381.616838 0.224071 BFGS: 117 15:35:50 -381.628472 0.226127 BFGS: 118 15:35:51 -381.640212 0.228097 BFGS: 119 15:35:51 -381.652082 0.229899 BFGS: 120 15:35:51 -381.664103 0.231463 BFGS: 121 15:35:51 -381.676290 0.232728 BFGS: 122 15:35:51 -381.688655 0.233642 BFGS: 123 15:35:51 -381.701200 0.234161 BFGS: 124 15:35:51 -381.713923 0.234252 BFGS: 125 15:35:52 -381.726814 0.233890 BFGS: 126 15:35:52 -381.739853 0.233060 BFGS: 127 15:35:52 -381.753018 0.231759 BFGS: 128 15:35:52 -381.766279 0.229989 BFGS: 129 15:35:52 -381.779603 0.227763 BFGS: 130 15:35:52 -381.792958 0.225100 BFGS: 131 15:35:52 -381.806309 0.222024 BFGS: 132 15:35:53 -381.819627 0.218560 BFGS: 133 15:35:53 -381.832881 0.214739 BFGS: 134 15:35:53 -381.846044 0.210589 BFGS: 135 15:35:53 -381.859094 0.206136 BFGS: 136 15:35:53 -381.872007 0.201410 BFGS: 137 15:35:53 -381.884763 0.196434 BFGS: 138 15:35:53 -381.897343 0.191231 BFGS: 139 15:35:54 -381.909728 0.196073 BFGS: 140 15:35:54 -381.921901 0.199728 BFGS: 141 15:35:54 -381.933842 0.202171 BFGS: 142 15:35:54 -381.945534 0.203418 BFGS: 143 15:35:54 -381.956960 0.203493 BFGS: 144 15:35:55 -381.968102 0.202420 BFGS: 145 15:35:55 -381.978941 0.200227 BFGS: 146 15:35:55 -381.989459 0.196940 BFGS: 147 15:35:55 -381.999638 0.192582 BFGS: 148 15:35:55 -382.009459 0.187177 BFGS: 149 15:35:56 -382.018904 0.180743 BFGS: 150 15:35:56 -382.027953 0.173297 BFGS: 151 15:35:56 -382.036587 0.164849 BFGS: 152 15:35:56 -382.044787 0.155404 BFGS: 153 15:35:56 -382.052533 0.144962 BFGS: 154 15:35:56 -382.059804 0.133511 BFGS: 155 15:35:57 -382.066580 0.121031 BFGS: 156 15:35:57 -382.072840 0.107485 BFGS: 157 15:35:57 -382.078563 0.092817 BFGS: 158 15:35:57 -382.083728 0.076941 BFGS: 159 15:35:57 -382.088317 0.069209 BFGS: 160 15:35:58 -382.092318 0.064197 BFGS: 161 15:35:58 -382.095738 0.069093 BFGS: 162 15:35:58 -382.098652 0.074137 BFGS: 163 15:35:58 -382.100747 0.076661 BFGS: 164 15:35:58 -382.103193 0.076349 BFGS: 165 15:35:58 -382.105700 0.072191 BFGS: 166 15:35:59 -382.106946 0.067475 BFGS: 167 15:35:59 -382.107699 0.064269 BFGS: 168 15:35:59 -382.108670 0.061512 BFGS: 169 15:35:59 -382.110188 0.059269 BFGS: 170 15:35:59 -382.111844 0.059111 BFGS: 171 15:35:59 -382.113042 0.060825 BFGS: 172 15:36:00 -382.114040 0.062897 BFGS: 173 15:36:00 -382.115248 0.064285 BFGS: 174 15:36:00 -382.117513 0.064415 BFGS: 175 15:36:00 -382.120670 0.061364 BFGS: 176 15:36:00 -382.123893 0.055307 BFGS: 177 15:36:00 -382.126803 0.048170 BFGS: 178 15:36:00 -382.129589 0.042505 BFGS: 179 15:36:01 -382.133533 0.037352 BFGS: 180 15:36:01 -382.137355 0.037290 BFGS: 181 15:36:01 -382.140515 0.043686 BFGS: 182 15:36:01 -382.143386 0.046421 BFGS: 183 15:36:01 -382.146085 0.046553 BFGS: 184 15:36:01 -382.148685 0.044684 BFGS: 185 15:36:02 -382.151256 0.042518 BFGS: 186 15:36:02 -382.153864 0.048110 BFGS: 187 15:36:02 -382.156569 0.052562 BFGS: 188 15:36:02 -382.159408 0.055665 BFGS: 189 15:36:02 -382.162402 0.057193 BFGS: 190 15:36:02 -382.165354 0.056905 BFGS: 191 15:36:03 -382.168275 0.054778 BFGS: 192 15:36:03 -382.171153 0.050741 BFGS: 193 15:36:03 -382.173946 0.044629 BFGS: 194 15:36:03 -382.176584 0.038564 BFGS: 195 15:36:03 -382.178964 0.035558 BFGS: 196 15:36:03 -382.180833 0.033410 BFGS: 197 15:36:03 -382.181648 0.027195 BFGS: 198 15:36:04 -382.182788 0.018247 BFGS: 199 15:36:04 -382.183192 0.014953 BFGS: 200 15:36:04 -382.183519 0.012668 BFGS: 201 15:36:04 -382.183776 0.013232 BFGS: 202 15:36:04 -382.183974 0.013580 BFGS: 203 15:36:04 -382.184096 0.013425 BFGS: 204 15:36:05 -382.184205 0.012770 BFGS: 205 15:36:05 -382.184316 0.011616 BFGS: 206 15:36:05 -382.184409 0.010418 BFGS: 207 15:36:05 -382.184472 0.009751 BFGS: 208 15:36:05 -382.184527 0.009528 BFGS: 209 15:36:05 -382.184592 0.009558 BFGS: 210 15:36:05 -382.184656 0.009703 BFGS: 211 15:36:06 -382.184702 0.009727 BFGS: 212 15:36:06 -382.184733 0.009498 BFGS: 213 15:36:06 -382.184764 0.008955 BFGS: 214 15:36:06 -382.184798 0.008073 BFGS: 215 15:36:06 -382.184826 0.007202 BFGS: 216 15:36:06 -382.184848 0.006668 BFGS: 217 15:36:07 -382.184869 0.006372 BFGS: 218 15:36:07 -382.184893 0.006180 BFGS: 219 15:36:07 -382.184915 0.006047 BFGS: 220 15:36:07 -382.184928 0.005940 BFGS: 221 15:36:07 -382.184937 0.005829 BFGS: 222 15:36:07 -382.184947 0.005645 BFGS: 223 15:36:07 -382.184961 0.005343 BFGS: 224 15:36:07 -382.184975 0.005036 BFGS: 225 15:36:08 -382.184986 0.004894 BFGS: 226 15:36:08 -382.184995 0.004890 BFGS: 227 15:36:08 -382.185006 0.004935 BFGS: 228 15:36:08 -382.185021 0.004963 BFGS: 229 15:36:08 -382.185036 0.004887 BFGS: 230 15:36:08 -382.185049 0.004705 BFGS: 231 15:36:08 -382.185061 0.004472 BFGS: 232 15:36:09 -382.185075 0.004185 BFGS: 233 15:36:09 -382.185094 0.004245 BFGS: 234 15:36:09 -382.185118 0.005720 BFGS: 235 15:36:09 -382.185145 0.007661 BFGS: 236 15:36:09 -382.185182 0.008223 BFGS: 237 15:36:09 -382.185236 0.007013 BFGS: 238 15:36:10 -382.185303 0.004901 BFGS: 239 15:36:10 -382.185363 0.005861 BFGS: 240 15:36:10 -382.185403 0.006292 BFGS: 241 15:36:10 -382.185437 0.005642 BFGS: 242 15:36:10 -382.185478 0.004450 BFGS: 243 15:36:10 -382.185527 0.006104 BFGS: 244 15:36:10 -382.185567 0.006622 BFGS: 245 15:36:10 -382.185592 0.004944 BFGS: 246 15:36:11 -382.185607 0.004104 BFGS: 247 15:36:11 -382.185620 0.003116 BFGS: 248 15:36:11 -382.185633 0.003237 BFGS: 249 15:36:11 -382.185646 0.003777 BFGS: 250 15:36:11 -382.185658 0.003227 BFGS: 251 15:36:11 -382.185667 0.002866 BFGS: 252 15:36:12 -382.185674 0.001845 BFGS: 253 15:36:12 -382.185679 0.001774 BFGS: 254 15:36:12 -382.185682 0.001816 BFGS: 255 15:36:12 -382.185684 0.001466 BFGS: 256 15:36:12 -382.185686 0.000956 BFGS: 257 15:36:12 -382.185687 0.000843 BFGS: 258 15:36:13 -382.185688 0.000713 BFGS: 259 15:36:13 -382.185689 0.000628 BFGS: 260 15:36:13 -382.185689 0.000501 BFGS: 261 15:36:13 -382.185689 0.000384 BFGS: 262 15:36:13 -382.185689 0.000270 BFGS: 263 15:36:13 -382.185689 0.000246 BFGS: 264 15:36:14 -382.185689 0.000206 BFGS: 265 15:36:14 -382.185689 0.000185 BFGS: 266 15:36:14 -382.185689 0.000165 BFGS: 267 15:36:14 -382.185689 0.000096 BFGS: 268 15:36:14 -382.185689 0.000102 BFGS: 269 15:36:15 -382.185689 0.000087 BFGS: 270 15:36:15 -382.185689 0.000061 BFGS: 271 15:36:15 -382.185689 0.000051 BFGS: 272 15:36:15 -382.185689 0.000047 BFGS: 273 15:36:15 -382.185689 0.000045 BFGS: 274 15:36:15 -382.185689 0.000037 BFGS: 275 15:36:16 -382.185689 0.000029 BFGS: 276 15:36:16 -382.185689 0.000027 BFGS: 277 15:36:16 -382.185689 0.000020 BFGS: 278 15:36:16 -382.185689 0.000019 BFGS: 279 15:36:16 -382.185689 0.000017 BFGS: 280 15:36:17 -382.185689 0.000014 BFGS: 281 15:36:17 -382.185689 0.000011 BFGS: 282 15:36:17 -382.185689 0.000009 BFGS: 283 15:36:17 -382.185689 0.000009 BFGS: 284 15:36:17 -382.185689 0.000009 BFGS: 285 15:36:17 -382.185689 0.000008 BFGS: 286 15:36:18 -382.185689 0.000005 BFGS: 287 15:36:18 -382.185689 0.000005 BFGS: 288 15:36:18 -382.185689 0.000004 BFGS: 289 15:36:18 -382.185689 0.000003 BFGS: 290 15:36:18 -382.185689 0.000002 BFGS: 291 15:36:18 -382.185689 0.000002 BFGS: 292 15:36:19 -382.185689 0.000001 BFGS: 293 15:36:19 -382.185689 0.000001 BFGS: 294 15:36:19 -382.185689 0.000001 BFGS: 295 15:36:19 -382.185689 0.000001 BFGS: 296 15:36:19 -382.185689 0.000001 BFGS: 297 15:36:20 -382.185689 0.000001 BFGS: 298 15:36:20 -382.185689 0.000001 BFGS: 299 15:36:20 -382.185689 0.000000 BFGS: 300 15:36:20 -382.185689 0.000000 BFGS: 301 15:36:20 -382.185689 0.000000 BFGS: 302 15:36:21 -382.185689 0.000000 BFGS: 303 15:36:21 -382.185689 0.000000 BFGS: 304 15:36:21 -382.185689 0.000000 BFGS: 305 15:36:21 -382.185689 0.000000 BFGS: 306 15:36:21 -382.185689 0.000000 BFGS: 307 15:36:21 -382.185689 0.000000 BFGS: 308 15:36:22 -382.185689 0.000000 BFGS: 309 15:36:22 -382.185689 0.000000 BFGS: 310 15:36:22 -382.185689 0.000000 BFGS: 311 15:36:22 -382.185689 0.000000 BFGS: 312 15:36:22 -382.185689 0.000000 BFGS: 313 15:36:22 -382.185689 0.000000 BFGS: 314 15:36:23 -382.185689 0.000000 BFGS: 315 15:36:23 -382.185689 0.000000 BFGS: 316 15:36:23 -382.185689 0.000000 BFGS: 317 15:36:23 -382.185689 0.000000 BFGS: 318 15:36:23 -382.185689 0.000000 BFGS: 319 15:36:24 -382.185689 0.000000 BFGS: 320 15:36:24 -382.185689 0.000000 BFGS: 321 15:36:24 -382.185689 0.000000 BFGS: 322 15:36:24 -382.185689 0.000000 BFGS: 323 15:36:24 -382.185689 0.000000 BFGS: 324 15:36:24 -382.185689 0.000000 BFGS: 325 15:36:25 -382.185689 0.000000 BFGS: 326 15:36:25 -382.185689 0.000000 BFGS: 327 15:36:25 -382.185689 0.000000 BFGS: 328 15:36:25 -382.185689 0.000000 BFGS: 329 15:36:25 -382.185689 0.000000 BFGS: 330 15:36:25 -382.185689 0.000000 BFGS: 331 15:36:26 -382.185689 0.000000 BFGS: 332 15:36:26 -382.185689 0.000000 BFGS: 333 15:36:26 -382.185689 0.000000 BFGS: 334 15:36:26 -382.185689 0.000000 BFGS: 335 15:36:26 -382.185689 0.000000 BFGS: 336 15:36:26 -382.185689 0.000000 BFGS: 337 15:36:27 -382.185689 0.000000 BFGS: 338 15:36:27 -382.185689 0.000000 BFGS: 339 15:36:27 -382.185689 0.000000 BFGS: 340 15:36:27 -382.185689 0.000000 BFGS: 341 15:36:27 -382.185689 0.000000 BFGS: 342 15:36:27 -382.185689 0.000000 BFGS: 343 15:36:28 -382.185689 0.000000 BFGS: 344 15:36:28 -382.185689 0.000000 BFGS: 345 15:36:28 -382.185689 0.000000 BFGS: 346 15:36:28 -382.185689 0.000000 BFGS: 347 15:36:28 -382.185689 0.000000 BFGS: 348 15:36:28 -382.185689 0.000000 BFGS: 349 15:36:29 -382.185689 0.000000 BFGS: 350 15:36:29 -382.185689 0.000000 BFGS: 351 15:36:29 -382.185689 0.000000 BFGS: 352 15:36:29 -382.185689 0.000000 BFGS: 353 15:36:29 -382.185689 0.000000 BFGS: 354 15:36:29 -382.185689 0.000000 BFGS: 355 15:36:30 -382.185689 0.000000 BFGS: 356 15:36:30 -382.185689 0.000000 BFGS: 357 15:36:30 -382.185689 0.000000 BFGS: 358 15:36:30 -382.185689 0.000000 BFGS: 359 15:36:30 -382.185689 0.000000 BFGS: 360 15:36:31 -382.185689 0.000000 BFGS: 361 15:36:31 -382.185689 0.000000 BFGS: 362 15:36:31 -382.185689 0.000000 BFGS: 363 15:36:31 -382.185689 0.000000 BFGS: 364 15:36:31 -382.185689 0.000000 BFGS: 365 15:36:31 -382.185689 0.000000 BFGS: 366 15:36:32 -382.185689 0.000000 BFGS: 367 15:36:32 -382.185689 0.000000 BFGS: 368 15:36:32 -382.185689 0.000000 BFGS: 369 15:36:32 -382.185689 0.000000 BFGS: 370 15:36:32 -382.185689 0.000000 BFGS: 371 15:36:32 -382.185689 0.000000 Minimization converged after 371 steps. Maximum force component: 7.663728645505678e-09 eV/Angstrom Maximum stress component: 8.190596537818412e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.98204636e-01 7.28829222e-35 2.73784068e-01] [6.01795364e-01 0.00000000e+00 7.26215932e-01] [8.98204636e-01 5.00000000e-01 2.73784068e-01] [1.01795364e-01 5.00000000e-01 7.26215932e-01] [7.43269265e-01 0.00000000e+00 9.62671615e-01] [2.56730735e-01 0.00000000e+00 3.73283845e-02] [2.43269265e-01 5.00000000e-01 9.62671615e-01] [7.56730735e-01 5.00000000e-01 3.73283845e-02] [1.09324677e-01 1.21471537e-35 2.08425221e-01] [8.90675323e-01 0.00000000e+00 7.91574779e-01] [6.09324677e-01 5.00000000e-01 2.08425221e-01] [3.90675323e-01 5.00000000e-01 7.91574779e-01] [7.35038727e-01 7.28829222e-35 7.42140363e-01] [2.64961273e-01 0.00000000e+00 2.57859637e-01] [2.35038727e-01 5.00000000e-01 7.42140363e-01] [7.64961273e-01 5.00000000e-01 2.57859637e-01] [6.25173417e-01 0.00000000e+00 3.75692341e-02] [3.74826583e-01 2.91531689e-34 9.62430766e-01] [1.25173417e-01 5.00000000e-01 3.75692341e-02] [8.74826583e-01 5.00000000e-01 9.62430766e-01] [9.73888403e-03 1.09324383e-34 3.74237563e-01] [9.90261116e-01 0.00000000e+00 6.25762437e-01] [5.09738884e-01 5.00000000e-01 3.74237563e-01] [4.90261116e-01 5.00000000e-01 6.25762437e-01] [2.25811979e-01 0.00000000e+00 6.44449163e-01] [7.74188021e-01 0.00000000e+00 3.55550837e-01] [7.25811979e-01 5.00000000e-01 6.44449163e-01] [2.74188021e-01 5.00000000e-01 3.55550837e-01] [2.23275919e-01 0.00000000e+00 4.89801957e-01] [7.76724081e-01 0.00000000e+00 5.10198043e-01] [7.23275919e-01 5.00000000e-01 4.89801957e-01] [2.76724081e-01 5.00000000e-01 5.10198043e-01] [3.27515385e-01 6.78202807e-01 1.45086351e-01] [6.72484615e-01 6.78202807e-01 8.54913649e-01] [8.27515385e-01 1.78202807e-01 1.45086351e-01] [1.72484615e-01 1.78202807e-01 8.54913649e-01] [6.72484615e-01 3.21797193e-01 8.54913649e-01] [3.27515385e-01 3.21797193e-01 1.45086351e-01] [1.72484615e-01 8.21797193e-01 8.54913649e-01] [8.27515385e-01 8.21797193e-01 1.45086351e-01] [5.76271263e-01 8.02067114e-01 3.72921244e-01] [4.23728737e-01 8.02067114e-01 6.27078756e-01] [7.62712634e-02 3.02067114e-01 3.72921244e-01] [9.23728737e-01 3.02067114e-01 6.27078756e-01] [4.23728737e-01 1.97932886e-01 6.27078756e-01] [5.76271263e-01 1.97932886e-01 3.72921244e-01] [9.23728737e-01 6.97932886e-01 6.27078756e-01] [7.62712634e-02 6.97932886e-01 3.72921244e-01] [8.09081148e-01 7.60019579e-01 6.43112959e-01] [1.90918852e-01 7.60019579e-01 3.56887041e-01] [3.09081148e-01 2.60019579e-01 6.43112959e-01] [6.90918852e-01 2.60019579e-01 3.56887041e-01] [1.90918852e-01 2.39980421e-01 3.56887041e-01] [8.09081148e-01 2.39980421e-01 6.43112959e-01] [6.90918852e-01 7.39980421e-01 3.56887041e-01] [3.09081148e-01 7.39980421e-01 6.43112959e-01] [9.08675769e-01 6.87172706e-01 8.70368527e-01] [9.13242307e-02 6.87172706e-01 1.29631473e-01] [4.08675769e-01 1.87172706e-01 8.70368527e-01] [5.91324231e-01 1.87172706e-01 1.29631473e-01] [9.13242307e-02 3.12827294e-01 1.29631473e-01] [9.08675769e-01 3.12827294e-01 8.70368527e-01] [5.91324231e-01 8.12827294e-01 1.29631473e-01] [4.08675769e-01 8.12827294e-01 8.70368527e-01] [4.45105257e-01 8.35179338e-01 1.43678851e-01] [5.54894743e-01 8.35179338e-01 8.56321149e-01] [9.45105257e-01 3.35179338e-01 1.43678851e-01] [5.48947432e-02 3.35179338e-01 8.56321149e-01] [5.54894743e-01 1.64820662e-01 8.56321149e-01] [4.45105257e-01 1.64820662e-01 1.43678851e-01] [5.48947432e-02 6.64820662e-01 8.56321149e-01] [9.45105257e-01 6.64820662e-01 1.43678851e-01] [1.80061376e-01 1.84065449e-01 7.25203924e-01] [8.19938624e-01 1.84065449e-01 2.74796076e-01] [6.80061376e-01 6.84065449e-01 7.25203924e-01] [3.19938624e-01 6.84065449e-01 2.74796076e-01] [8.19938624e-01 8.15934551e-01 2.74796076e-01] [1.80061376e-01 8.15934551e-01 7.25203924e-01] [3.19938624e-01 3.15934551e-01 2.74796076e-01] [6.80061376e-01 3.15934551e-01 7.25203924e-01] [5.77784297e-01 8.10866383e-01 5.10918848e-01] [4.22215703e-01 8.10866383e-01 4.89081152e-01] [7.77842970e-02 3.10866383e-01 5.10918848e-01] [9.22215703e-01 3.10866383e-01 4.89081152e-01] [4.22215703e-01 1.89133617e-01 4.89081152e-01] [5.77784297e-01 1.89133617e-01 5.10918848e-01] [9.22215703e-01 6.89133617e-01 4.89081152e-01] [7.77842970e-02 6.89133617e-01 5.10918848e-01] [8.14772338e-17 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.97817853e-01 1.70060152e-34 2.22008821e-01] [2.18214693e-03 0.00000000e+00 7.77991179e-01] [4.97817853e-01 5.00000000e-01 2.22008821e-01] [5.02182147e-01 5.00000000e-01 7.77991179e-01] [1.37181261e-01 8.44525199e-01 3.35997576e-02] [8.62818739e-01 8.44525199e-01 9.66400242e-01] [6.37181261e-01 3.44525199e-01 3.35997576e-02] [3.62818739e-01 3.44525199e-01 9.66400242e-01] [8.62818739e-01 1.55474801e-01 9.66400242e-01] [1.37181261e-01 1.55474801e-01 3.35997576e-02] [3.62818739e-01 6.55474801e-01 9.66400242e-01] [6.37181261e-01 6.55474801e-01 3.35997576e-02]] cellpar = Cell([[21.80187958332413, -3.496635275783956e-18, 0.3802754856976322], [-1.4759641590700985e-18, 7.927494748786666, -1.5769876196886972e-18], [-18.239687403141616, 8.985517516845984e-19, 9.935137683688703]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.85710064e-09 4.53287610e-28 7.69079700e-10] [ 3.85710064e-09 -4.53287610e-28 -7.69079700e-10] [-3.85710064e-09 4.53287610e-28 7.69079700e-10] [ 3.85710064e-09 -4.53287610e-28 -7.69079700e-10] [-4.47789604e-10 1.73573146e-28 -5.22584462e-10] [ 4.47789604e-10 -1.73573146e-28 5.22584462e-10] [-4.47789604e-10 1.73573146e-28 -5.22584462e-10] [ 4.47789604e-10 -1.73573146e-28 5.22584462e-10] [-6.19936053e-10 -4.74345949e-28 2.89185935e-09] [ 6.19936053e-10 4.74345949e-28 -2.89185935e-09] [-6.19936053e-10 -4.74345949e-28 2.89185935e-09] [ 6.19936053e-10 4.74345949e-28 -2.89185935e-09] [ 5.50294381e-10 -2.93562740e-28 1.04822215e-09] [-5.50294381e-10 2.93562740e-28 -1.04822215e-09] [ 5.50294381e-10 -2.93562740e-28 1.04822215e-09] [-5.50294381e-10 2.93562740e-28 -1.04822215e-09] [-7.66372865e-09 -6.10516658e-29 6.39323897e-09] [ 7.66372865e-09 6.10516658e-29 -6.39323897e-09] [-7.66372865e-09 -6.10516658e-29 6.39323897e-09] [ 7.66372865e-09 6.10516658e-29 -6.39323897e-09] [ 2.77167770e-09 -1.01260028e-27 2.92217894e-09] [-2.77167770e-09 1.01260028e-27 -2.92217894e-09] [ 2.77167770e-09 -1.01260028e-27 2.92217894e-09] [-2.77167770e-09 1.01260028e-27 -2.92217894e-09] [-2.72999198e-10 -2.28331326e-28 1.37185017e-09] [ 2.72999198e-10 2.28331326e-28 -1.37185017e-09] [-2.72999198e-10 -2.28331326e-28 1.37185017e-09] [ 2.72999198e-10 2.28331326e-28 -1.37185017e-09] [-2.91051700e-09 4.61328365e-28 -2.31090314e-11] [ 2.91051700e-09 -4.61328365e-28 2.31090314e-11] [-2.91051700e-09 4.61328365e-28 -2.31090314e-11] [ 2.91051700e-09 -4.61328365e-28 2.31090314e-11] [-2.01692686e-09 1.71261463e-09 3.62904296e-09] [ 2.01692686e-09 1.71261463e-09 -3.62904296e-09] [-2.01692686e-09 1.71261463e-09 3.62904296e-09] [ 2.01692686e-09 1.71261463e-09 -3.62904296e-09] [ 2.01692686e-09 -1.71261463e-09 -3.62904296e-09] [-2.01692686e-09 -1.71261463e-09 3.62904296e-09] [ 2.01692686e-09 -1.71261463e-09 -3.62904296e-09] [-2.01692686e-09 -1.71261463e-09 3.62904296e-09] [-9.56626446e-10 3.79700051e-09 -2.14401343e-09] [ 9.56626446e-10 3.79700051e-09 2.14401343e-09] [-9.56626446e-10 3.79700051e-09 -2.14401343e-09] [ 9.56626446e-10 3.79700051e-09 2.14401343e-09] [ 9.56626446e-10 -3.79700051e-09 2.14401343e-09] [-9.56626446e-10 -3.79700051e-09 -2.14401343e-09] [ 9.56626446e-10 -3.79700051e-09 2.14401343e-09] [-9.56626446e-10 -3.79700051e-09 -2.14401343e-09] [ 2.79449584e-09 1.32954998e-09 -2.06033718e-09] [-2.79449584e-09 1.32954998e-09 2.06033718e-09] [ 2.79449584e-09 1.32954998e-09 -2.06033718e-09] [-2.79449584e-09 1.32954998e-09 2.06033718e-09] [-2.79449584e-09 -1.32954998e-09 2.06033718e-09] [ 2.79449584e-09 -1.32954998e-09 -2.06033718e-09] [-2.79449584e-09 -1.32954998e-09 2.06033718e-09] [ 2.79449584e-09 -1.32954998e-09 -2.06033718e-09] [-8.06247935e-10 1.29784477e-09 -2.33725829e-09] [ 8.06247935e-10 1.29784477e-09 2.33725829e-09] [-8.06247935e-10 1.29784477e-09 -2.33725829e-09] [ 8.06247935e-10 1.29784477e-09 2.33725829e-09] [ 8.06247935e-10 -1.29784477e-09 2.33725829e-09] [-8.06247935e-10 -1.29784477e-09 -2.33725829e-09] [ 8.06247935e-10 -1.29784477e-09 2.33725829e-09] [-8.06247935e-10 -1.29784477e-09 -2.33725829e-09] [-3.82384857e-10 1.23645645e-09 -1.67893185e-09] [ 3.82384857e-10 1.23645645e-09 1.67893185e-09] [-3.82384857e-10 1.23645645e-09 -1.67893185e-09] [ 3.82384857e-10 1.23645645e-09 1.67893185e-09] [ 3.82384857e-10 -1.23645645e-09 1.67893185e-09] [-3.82384857e-10 -1.23645645e-09 -1.67893185e-09] [ 3.82384857e-10 -1.23645645e-09 1.67893185e-09] [-3.82384857e-10 -1.23645645e-09 -1.67893185e-09] [-3.47604098e-10 -2.37674327e-11 2.68360399e-11] [ 3.47604098e-10 -2.37674327e-11 -2.68360399e-11] [-3.47604098e-10 -2.37674327e-11 2.68360399e-11] [ 3.47604098e-10 -2.37674327e-11 -2.68360399e-11] [ 3.47604098e-10 2.37674327e-11 -2.68360399e-11] [-3.47604098e-10 2.37674327e-11 2.68360399e-11] [ 3.47604098e-10 2.37674327e-11 -2.68360399e-11] [-3.47604098e-10 2.37674327e-11 2.68360399e-11] [ 1.51798216e-09 -2.41487844e-09 -2.26041172e-09] [-1.51798216e-09 -2.41487844e-09 2.26041172e-09] [ 1.51798216e-09 -2.41487844e-09 -2.26041172e-09] [-1.51798216e-09 -2.41487844e-09 2.26041172e-09] [-1.51798216e-09 2.41487844e-09 2.26041172e-09] [ 1.51798216e-09 2.41487844e-09 -2.26041172e-09] [-1.51798216e-09 2.41487844e-09 2.26041172e-09] [ 1.51798216e-09 2.41487844e-09 -2.26041172e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.79469682e-09 -8.30137411e-29 -1.00488452e-09] [-1.79469682e-09 8.30137411e-29 1.00488452e-09] [ 1.79469682e-09 -8.30137411e-29 -1.00488452e-09] [-1.79469682e-09 8.30137411e-29 1.00488452e-09] [ 9.67822207e-10 -1.90740737e-09 -2.31484422e-09] [-9.67822207e-10 -1.90740737e-09 2.31484422e-09] [ 9.67822207e-10 -1.90740737e-09 -2.31484422e-09] [-9.67822207e-10 -1.90740737e-09 2.31484422e-09] [-9.67822207e-10 1.90740737e-09 2.31484422e-09] [ 9.67822207e-10 1.90740737e-09 -2.31484422e-09] [-9.67822207e-10 1.90740737e-09 2.31484422e-09] [ 9.67822207e-10 1.90740737e-09 -2.31484422e-09]] stress = [ 8.19059654e-11 -5.32401705e-11 4.45039530e-11 9.80916932e-27 3.36335702e-11 7.42395508e-27] energy per atom = -3.6748623984208555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0