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 22:40:11 -373.525061 1.540705 BFGS: 1 22:40:12 -374.303052 1.511887 BFGS: 2 22:40:12 -375.395610 1.356536 BFGS: 3 22:40:12 -376.116578 1.155803 BFGS: 4 22:40:12 -376.652519 0.928550 BFGS: 5 22:40:12 -377.072605 0.889531 BFGS: 6 22:40:13 -377.408721 0.862347 BFGS: 7 22:40:13 -377.681998 0.835322 BFGS: 8 22:40:13 -377.887500 0.810686 BFGS: 9 22:40:13 -378.062636 0.787135 BFGS: 10 22:40:13 -378.226822 0.764094 BFGS: 11 22:40:14 -378.385955 0.741489 BFGS: 12 22:40:14 -378.540128 0.719420 BFGS: 13 22:40:14 -378.688257 0.697973 BFGS: 14 22:40:14 -378.829596 0.677172 BFGS: 15 22:40:14 -378.963839 0.657002 BFGS: 16 22:40:15 -379.090920 0.637428 BFGS: 17 22:40:15 -379.210875 0.618409 BFGS: 18 22:40:15 -379.323793 0.599906 BFGS: 19 22:40:15 -379.429817 0.581878 BFGS: 20 22:40:15 -379.529155 0.564278 BFGS: 21 22:40:16 -379.622090 0.547053 BFGS: 22 22:40:16 -379.708974 0.530143 BFGS: 23 22:40:16 -379.790221 0.513487 BFGS: 24 22:40:16 -379.866276 0.497024 BFGS: 25 22:40:16 -379.937595 0.480698 BFGS: 26 22:40:17 -380.004623 0.464460 BFGS: 27 22:40:17 -380.067771 0.448265 BFGS: 28 22:40:17 -380.127405 0.432083 BFGS: 29 22:40:17 -380.183835 0.415891 BFGS: 30 22:40:18 -380.237311 0.399675 BFGS: 31 22:40:18 -380.288023 0.383436 BFGS: 32 22:40:18 -380.336107 0.374252 BFGS: 33 22:40:18 -380.381645 0.371273 BFGS: 34 22:40:19 -380.424678 0.364289 BFGS: 35 22:40:19 -380.465213 0.352869 BFGS: 36 22:40:19 -380.503233 0.336723 BFGS: 37 22:40:19 -380.538711 0.315664 BFGS: 38 22:40:20 -380.571617 0.289587 BFGS: 39 22:40:20 -380.601939 0.258452 BFGS: 40 22:40:20 -380.629700 0.240763 BFGS: 41 22:40:20 -380.654985 0.226359 BFGS: 42 22:40:21 -380.677981 0.212596 BFGS: 43 22:40:21 -380.699042 0.199632 BFGS: 44 22:40:21 -380.718798 0.187668 BFGS: 45 22:40:21 -380.738373 0.176990 BFGS: 46 22:40:22 -380.759843 0.183296 BFGS: 47 22:40:22 -380.784698 0.213561 BFGS: 48 22:40:22 -380.809973 0.244816 BFGS: 49 22:40:22 -380.837149 0.226449 BFGS: 50 22:40:23 -380.859135 0.183749 BFGS: 51 22:40:23 -380.883755 0.184919 BFGS: 52 22:40:23 -380.903071 0.177652 BFGS: 53 22:40:23 -380.917619 0.168883 BFGS: 54 22:40:24 -380.930356 0.159864 BFGS: 55 22:40:24 -380.941933 0.163643 BFGS: 56 22:40:24 -380.952601 0.171721 BFGS: 57 22:40:24 -380.962521 0.179844 BFGS: 58 22:40:25 -380.971854 0.187850 BFGS: 59 22:40:25 -380.980785 0.195591 BFGS: 60 22:40:25 -380.989540 0.202917 BFGS: 61 22:40:25 -380.998393 0.209653 BFGS: 62 22:40:26 -381.007671 0.215580 BFGS: 63 22:40:26 -381.017765 0.220405 BFGS: 64 22:40:26 -381.029123 0.223721 BFGS: 65 22:40:26 -381.042253 0.224936 BFGS: 66 22:40:27 -381.056440 0.223342 BFGS: 67 22:40:27 -381.070371 0.219240 BFGS: 68 22:40:27 -381.084550 0.213269 BFGS: 69 22:40:27 -381.099152 0.206124 BFGS: 70 22:40:28 -381.114183 0.198510 BFGS: 71 22:40:28 -381.129574 0.191108 BFGS: 72 22:40:28 -381.145230 0.184537 BFGS: 73 22:40:28 -381.161046 0.179297 BFGS: 74 22:40:29 -381.176907 0.175711 BFGS: 75 22:40:29 -381.192195 0.175092 BFGS: 76 22:40:29 -381.205748 0.182848 BFGS: 77 22:40:29 -381.218233 0.186599 BFGS: 78 22:40:30 -381.230018 0.187122 BFGS: 79 22:40:30 -381.241311 0.184998 BFGS: 80 22:40:30 -381.252238 0.181997 BFGS: 81 22:40:30 -381.262877 0.185038 BFGS: 82 22:40:31 -381.273278 0.188237 BFGS: 83 22:40:31 -381.283475 0.191520 BFGS: 84 22:40:31 -381.293490 0.194832 BFGS: 85 22:40:31 -381.303340 0.198130 BFGS: 86 22:40:32 -381.313036 0.201376 BFGS: 87 22:40:32 -381.322589 0.204539 BFGS: 88 22:40:32 -381.332009 0.207592 BFGS: 89 22:40:32 -381.341309 0.210507 BFGS: 90 22:40:33 -381.350505 0.213260 BFGS: 91 22:40:33 -381.359621 0.215823 BFGS: 92 22:40:33 -381.368689 0.218164 BFGS: 93 22:40:34 -381.377757 0.220250 BFGS: 94 22:40:34 -381.386807 0.222022 BFGS: 95 22:40:34 -381.395535 0.223369 BFGS: 96 22:40:34 -381.404096 0.224282 BFGS: 97 22:40:35 -381.412637 0.224763 BFGS: 98 22:40:35 -381.421292 0.224830 BFGS: 99 22:40:35 -381.430174 0.224515 BFGS: 100 22:40:35 -381.439364 0.223863 BFGS: 101 22:40:36 -381.448913 0.222933 BFGS: 102 22:40:36 -381.458842 0.221792 BFGS: 103 22:40:36 -381.469143 0.220519 BFGS: 104 22:40:36 -381.479789 0.219194 BFGS: 105 22:40:37 -381.490732 0.217908 BFGS: 106 22:40:37 -381.501914 0.216753 BFGS: 107 22:40:37 -381.513270 0.215819 BFGS: 108 22:40:37 -381.524738 0.215195 BFGS: 109 22:40:38 -381.536261 0.214952 BFGS: 110 22:40:38 -381.547797 0.215143 BFGS: 111 22:40:38 -381.559319 0.215784 BFGS: 112 22:40:38 -381.570818 0.216859 BFGS: 113 22:40:39 -381.582299 0.218313 BFGS: 114 22:40:39 -381.593779 0.220065 BFGS: 115 22:40:39 -381.605283 0.222018 BFGS: 116 22:40:39 -381.616838 0.224071 BFGS: 117 22:40:39 -381.628472 0.226127 BFGS: 118 22:40:40 -381.640212 0.228097 BFGS: 119 22:40:40 -381.652082 0.229899 BFGS: 120 22:40:40 -381.664103 0.231463 BFGS: 121 22:40:40 -381.676290 0.232728 BFGS: 122 22:40:40 -381.688655 0.233642 BFGS: 123 22:40:41 -381.701200 0.234161 BFGS: 124 22:40:41 -381.713923 0.234252 BFGS: 125 22:40:41 -381.726814 0.233890 BFGS: 126 22:40:41 -381.739853 0.233060 BFGS: 127 22:40:41 -381.753018 0.231759 BFGS: 128 22:40:42 -381.766279 0.229989 BFGS: 129 22:40:42 -381.779603 0.227763 BFGS: 130 22:40:42 -381.792958 0.225100 BFGS: 131 22:40:42 -381.806309 0.222024 BFGS: 132 22:40:42 -381.819627 0.218560 BFGS: 133 22:40:43 -381.832881 0.214739 BFGS: 134 22:40:43 -381.846044 0.210589 BFGS: 135 22:40:43 -381.859094 0.206136 BFGS: 136 22:40:44 -381.872007 0.201410 BFGS: 137 22:40:44 -381.884763 0.196434 BFGS: 138 22:40:44 -381.897343 0.191231 BFGS: 139 22:40:44 -381.909728 0.196073 BFGS: 140 22:40:45 -381.921901 0.199728 BFGS: 141 22:40:45 -381.933842 0.202171 BFGS: 142 22:40:45 -381.945534 0.203418 BFGS: 143 22:40:45 -381.956960 0.203493 BFGS: 144 22:40:45 -381.968102 0.202420 BFGS: 145 22:40:46 -381.978941 0.200227 BFGS: 146 22:40:46 -381.989459 0.196940 BFGS: 147 22:40:46 -381.999638 0.192582 BFGS: 148 22:40:46 -382.009459 0.187177 BFGS: 149 22:40:47 -382.018904 0.180743 BFGS: 150 22:40:47 -382.027953 0.173297 BFGS: 151 22:40:47 -382.036587 0.164849 BFGS: 152 22:40:47 -382.044787 0.155404 BFGS: 153 22:40:47 -382.052533 0.144962 BFGS: 154 22:40:48 -382.059804 0.133511 BFGS: 155 22:40:48 -382.066580 0.121031 BFGS: 156 22:40:48 -382.072840 0.107485 BFGS: 157 22:40:48 -382.078563 0.092817 BFGS: 158 22:40:49 -382.083728 0.076941 BFGS: 159 22:40:49 -382.088317 0.069209 BFGS: 160 22:40:49 -382.092318 0.064197 BFGS: 161 22:40:49 -382.095738 0.069093 BFGS: 162 22:40:50 -382.098652 0.074137 BFGS: 163 22:40:50 -382.100747 0.076661 BFGS: 164 22:40:50 -382.103193 0.076349 BFGS: 165 22:40:50 -382.105700 0.072191 BFGS: 166 22:40:51 -382.106946 0.067475 BFGS: 167 22:40:51 -382.107699 0.064269 BFGS: 168 22:40:51 -382.108670 0.061512 BFGS: 169 22:40:51 -382.110188 0.059269 BFGS: 170 22:40:52 -382.111844 0.059111 BFGS: 171 22:40:52 -382.113042 0.060825 BFGS: 172 22:40:52 -382.114040 0.062897 BFGS: 173 22:40:53 -382.115248 0.064285 BFGS: 174 22:40:53 -382.117513 0.064415 BFGS: 175 22:40:53 -382.120670 0.061364 BFGS: 176 22:40:53 -382.123893 0.055307 BFGS: 177 22:40:54 -382.126803 0.048170 BFGS: 178 22:40:54 -382.129589 0.042505 BFGS: 179 22:40:54 -382.133533 0.037352 BFGS: 180 22:40:55 -382.137355 0.037290 BFGS: 181 22:40:55 -382.140515 0.043686 BFGS: 182 22:40:55 -382.143386 0.046421 BFGS: 183 22:40:55 -382.146085 0.046553 BFGS: 184 22:40:56 -382.148685 0.044684 BFGS: 185 22:40:56 -382.151256 0.042518 BFGS: 186 22:40:56 -382.153864 0.048110 BFGS: 187 22:40:56 -382.156569 0.052562 BFGS: 188 22:40:57 -382.159408 0.055665 BFGS: 189 22:40:57 -382.162402 0.057193 BFGS: 190 22:40:57 -382.165354 0.056905 BFGS: 191 22:40:57 -382.168275 0.054778 BFGS: 192 22:40:58 -382.171153 0.050741 BFGS: 193 22:40:58 -382.173946 0.044629 BFGS: 194 22:40:58 -382.176584 0.038564 BFGS: 195 22:40:59 -382.178964 0.035558 BFGS: 196 22:40:59 -382.180833 0.033410 BFGS: 197 22:40:59 -382.181648 0.027195 BFGS: 198 22:40:59 -382.182788 0.018247 BFGS: 199 22:41:00 -382.183192 0.014953 BFGS: 200 22:41:00 -382.183519 0.012668 BFGS: 201 22:41:00 -382.183776 0.013232 BFGS: 202 22:41:00 -382.183974 0.013580 BFGS: 203 22:41:01 -382.184096 0.013425 BFGS: 204 22:41:01 -382.184205 0.012770 BFGS: 205 22:41:01 -382.184316 0.011616 BFGS: 206 22:41:01 -382.184409 0.010418 BFGS: 207 22:41:02 -382.184472 0.009751 BFGS: 208 22:41:02 -382.184527 0.009528 BFGS: 209 22:41:02 -382.184592 0.009558 BFGS: 210 22:41:02 -382.184656 0.009703 BFGS: 211 22:41:03 -382.184702 0.009727 BFGS: 212 22:41:03 -382.184733 0.009498 BFGS: 213 22:41:03 -382.184764 0.008955 BFGS: 214 22:41:03 -382.184798 0.008073 BFGS: 215 22:41:04 -382.184826 0.007202 BFGS: 216 22:41:04 -382.184848 0.006668 BFGS: 217 22:41:04 -382.184869 0.006372 BFGS: 218 22:41:04 -382.184893 0.006180 BFGS: 219 22:41:04 -382.184915 0.006047 BFGS: 220 22:41:05 -382.184928 0.005940 BFGS: 221 22:41:05 -382.184937 0.005829 BFGS: 222 22:41:05 -382.184947 0.005645 BFGS: 223 22:41:05 -382.184961 0.005343 BFGS: 224 22:41:06 -382.184975 0.005036 BFGS: 225 22:41:06 -382.184986 0.004894 BFGS: 226 22:41:06 -382.184995 0.004890 BFGS: 227 22:41:07 -382.185006 0.004935 BFGS: 228 22:41:07 -382.185021 0.004963 BFGS: 229 22:41:07 -382.185036 0.004887 BFGS: 230 22:41:07 -382.185049 0.004705 BFGS: 231 22:41:08 -382.185061 0.004472 BFGS: 232 22:41:08 -382.185075 0.004185 BFGS: 233 22:41:08 -382.185094 0.004245 BFGS: 234 22:41:08 -382.185118 0.005720 BFGS: 235 22:41:09 -382.185145 0.007661 BFGS: 236 22:41:09 -382.185182 0.008223 BFGS: 237 22:41:09 -382.185236 0.007013 BFGS: 238 22:41:09 -382.185303 0.004901 BFGS: 239 22:41:10 -382.185363 0.005861 BFGS: 240 22:41:10 -382.185403 0.006292 BFGS: 241 22:41:10 -382.185437 0.005642 BFGS: 242 22:41:10 -382.185478 0.004450 BFGS: 243 22:41:11 -382.185527 0.006104 BFGS: 244 22:41:11 -382.185567 0.006622 BFGS: 245 22:41:11 -382.185592 0.004944 BFGS: 246 22:41:11 -382.185607 0.004104 BFGS: 247 22:41:11 -382.185620 0.003116 BFGS: 248 22:41:12 -382.185633 0.003237 BFGS: 249 22:41:12 -382.185646 0.003777 BFGS: 250 22:41:12 -382.185658 0.003227 BFGS: 251 22:41:12 -382.185667 0.002866 BFGS: 252 22:41:12 -382.185674 0.001845 BFGS: 253 22:41:13 -382.185679 0.001774 BFGS: 254 22:41:13 -382.185682 0.001816 BFGS: 255 22:41:13 -382.185684 0.001466 BFGS: 256 22:41:13 -382.185686 0.000956 BFGS: 257 22:41:13 -382.185687 0.000843 BFGS: 258 22:41:14 -382.185688 0.000713 BFGS: 259 22:41:14 -382.185689 0.000628 BFGS: 260 22:41:14 -382.185689 0.000501 BFGS: 261 22:41:14 -382.185689 0.000384 BFGS: 262 22:41:14 -382.185689 0.000270 BFGS: 263 22:41:15 -382.185689 0.000246 BFGS: 264 22:41:15 -382.185689 0.000206 BFGS: 265 22:41:15 -382.185689 0.000185 BFGS: 266 22:41:15 -382.185689 0.000165 BFGS: 267 22:41:15 -382.185689 0.000096 BFGS: 268 22:41:16 -382.185689 0.000102 BFGS: 269 22:41:16 -382.185689 0.000087 BFGS: 270 22:41:16 -382.185689 0.000061 BFGS: 271 22:41:16 -382.185689 0.000051 BFGS: 272 22:41:16 -382.185689 0.000047 BFGS: 273 22:41:17 -382.185689 0.000045 BFGS: 274 22:41:17 -382.185689 0.000037 BFGS: 275 22:41:17 -382.185689 0.000029 BFGS: 276 22:41:17 -382.185689 0.000027 BFGS: 277 22:41:17 -382.185689 0.000020 BFGS: 278 22:41:18 -382.185689 0.000019 BFGS: 279 22:41:18 -382.185689 0.000017 BFGS: 280 22:41:18 -382.185689 0.000014 BFGS: 281 22:41:18 -382.185689 0.000011 BFGS: 282 22:41:18 -382.185689 0.000009 BFGS: 283 22:41:19 -382.185689 0.000009 BFGS: 284 22:41:19 -382.185689 0.000009 BFGS: 285 22:41:19 -382.185689 0.000008 BFGS: 286 22:41:19 -382.185689 0.000005 BFGS: 287 22:41:19 -382.185689 0.000005 BFGS: 288 22:41:20 -382.185689 0.000004 BFGS: 289 22:41:20 -382.185689 0.000003 BFGS: 290 22:41:20 -382.185689 0.000002 BFGS: 291 22:41:20 -382.185689 0.000002 BFGS: 292 22:41:20 -382.185689 0.000001 BFGS: 293 22:41:20 -382.185689 0.000001 BFGS: 294 22:41:21 -382.185689 0.000001 BFGS: 295 22:41:21 -382.185689 0.000001 BFGS: 296 22:41:21 -382.185689 0.000001 BFGS: 297 22:41:21 -382.185689 0.000001 BFGS: 298 22:41:21 -382.185689 0.000001 BFGS: 299 22:41:22 -382.185689 0.000000 BFGS: 300 22:41:22 -382.185689 0.000000 BFGS: 301 22:41:22 -382.185689 0.000000 BFGS: 302 22:41:22 -382.185689 0.000000 BFGS: 303 22:41:22 -382.185689 0.000000 BFGS: 304 22:41:23 -382.185689 0.000000 BFGS: 305 22:41:23 -382.185689 0.000000 BFGS: 306 22:41:23 -382.185689 0.000000 BFGS: 307 22:41:23 -382.185689 0.000000 BFGS: 308 22:41:23 -382.185689 0.000000 BFGS: 309 22:41:24 -382.185689 0.000000 BFGS: 310 22:41:24 -382.185689 0.000000 BFGS: 311 22:41:24 -382.185689 0.000000 BFGS: 312 22:41:24 -382.185689 0.000000 BFGS: 313 22:41:24 -382.185689 0.000000 BFGS: 314 22:41:25 -382.185689 0.000000 BFGS: 315 22:41:25 -382.185689 0.000000 BFGS: 316 22:41:25 -382.185689 0.000000 BFGS: 317 22:41:25 -382.185689 0.000000 BFGS: 318 22:41:25 -382.185689 0.000000 BFGS: 319 22:41:26 -382.185689 0.000000 BFGS: 320 22:41:26 -382.185689 0.000000 BFGS: 321 22:41:26 -382.185689 0.000000 BFGS: 322 22:41:26 -382.185689 0.000000 BFGS: 323 22:41:26 -382.185689 0.000000 BFGS: 324 22:41:27 -382.185689 0.000000 BFGS: 325 22:41:27 -382.185689 0.000000 BFGS: 326 22:41:27 -382.185689 0.000000 BFGS: 327 22:41:27 -382.185689 0.000000 BFGS: 328 22:41:27 -382.185689 0.000000 BFGS: 329 22:41:28 -382.185689 0.000000 BFGS: 330 22:41:28 -382.185689 0.000000 BFGS: 331 22:41:28 -382.185689 0.000000 BFGS: 332 22:41:28 -382.185689 0.000000 BFGS: 333 22:41:28 -382.185689 0.000000 BFGS: 334 22:41:28 -382.185689 0.000000 BFGS: 335 22:41:29 -382.185689 0.000000 BFGS: 336 22:41:29 -382.185689 0.000000 BFGS: 337 22:41:29 -382.185689 0.000000 BFGS: 338 22:41:29 -382.185689 0.000000 BFGS: 339 22:41:29 -382.185689 0.000000 BFGS: 340 22:41:30 -382.185689 0.000000 BFGS: 341 22:41:30 -382.185689 0.000000 BFGS: 342 22:41:30 -382.185689 0.000000 BFGS: 343 22:41:30 -382.185689 0.000000 BFGS: 344 22:41:31 -382.185689 0.000000 BFGS: 345 22:41:31 -382.185689 0.000000 BFGS: 346 22:41:31 -382.185689 0.000000 BFGS: 347 22:41:31 -382.185689 0.000000 BFGS: 348 22:41:32 -382.185689 0.000000 BFGS: 349 22:41:32 -382.185689 0.000000 BFGS: 350 22:41:32 -382.185689 0.000000 BFGS: 351 22:41:32 -382.185689 0.000000 BFGS: 352 22:41:33 -382.185689 0.000000 BFGS: 353 22:41:33 -382.185689 0.000000 BFGS: 354 22:41:33 -382.185689 0.000000 BFGS: 355 22:41:33 -382.185689 0.000000 BFGS: 356 22:41:33 -382.185689 0.000000 BFGS: 357 22:41:34 -382.185689 0.000000 BFGS: 358 22:41:34 -382.185689 0.000000 BFGS: 359 22:41:34 -382.185689 0.000000 BFGS: 360 22:41:34 -382.185689 0.000000 BFGS: 361 22:41:35 -382.185689 0.000000 BFGS: 362 22:41:35 -382.185689 0.000000 BFGS: 363 22:41:35 -382.185689 0.000000 BFGS: 364 22:41:35 -382.185689 0.000000 BFGS: 365 22:41:35 -382.185689 0.000000 BFGS: 366 22:41:36 -382.185689 0.000000 BFGS: 367 22:41:36 -382.185689 0.000000 BFGS: 368 22:41:36 -382.185689 0.000000 BFGS: 369 22:41:36 -382.185689 0.000000 BFGS: 370 22:41:36 -382.185689 0.000000 BFGS: 371 22:41:37 -382.185689 0.000000 Minimization converged after 371 steps. Maximum force component: 7.663726594845693e-09 eV/Angstrom Maximum stress component: 8.190568270370988e-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 8.74595067e-34 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 5.46621917e-34 3.73283845e-02] [2.43269265e-01 5.00000000e-01 9.62671615e-01] [7.56730735e-01 5.00000000e-01 3.73283845e-02] [1.09324677e-01 0.00000000e+00 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 0.00000000e+00 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 0.00000000e+00 9.62430766e-01] [1.25173417e-01 5.00000000e-01 3.75692341e-02] [8.74826583e-01 5.00000000e-01 9.62430766e-01] [9.73888403e-03 0.00000000e+00 3.74237563e-01] [9.90261116e-01 2.62378520e-33 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 6.80240608e-34 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] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.97817853e-01 0.00000000e+00 2.22008821e-01] [2.18214693e-03 7.77417837e-34 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([[21.80187958332425, -1.0942988883574486e-17, 0.3802754856907], [-4.495624484516777e-18, 7.927494748786666, -5.9814074177083236e-18], [-18.23968740313846, 1.2884492509719653e-18, 9.935137683694503]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.85709920e-09 1.29431620e-27 7.69078307e-10] [ 3.85709920e-09 -1.29431620e-27 -7.69078307e-10] [-3.85709920e-09 1.29431620e-27 7.69078307e-10] [ 3.85709920e-09 -1.29431620e-27 -7.69078307e-10] [-4.47782665e-10 6.19718944e-28 -5.22605855e-10] [ 4.47782665e-10 -6.19718944e-28 5.22605855e-10] [-4.47782665e-10 6.19718944e-28 -5.22605855e-10] [ 4.47782665e-10 -6.19718944e-28 5.22605855e-10] [-6.19954895e-10 -1.91584329e-27 2.89187659e-09] [ 6.19954895e-10 1.91584329e-27 -2.89187659e-09] [-6.19954895e-10 -1.91584329e-27 2.89187659e-09] [ 6.19954895e-10 1.91584329e-27 -2.89187659e-09] [ 5.50297409e-10 -1.07305841e-27 1.04820947e-09] [-5.50297409e-10 1.07305841e-27 -1.04820947e-09] [ 5.50297409e-10 -1.07305841e-27 1.04820947e-09] [-5.50297409e-10 1.07305841e-27 -1.04820947e-09] [-7.66372659e-09 -1.16097187e-27 6.39324650e-09] [ 7.66372659e-09 1.16097187e-27 -6.39324650e-09] [-7.66372659e-09 -1.16097187e-27 6.39324650e-09] [ 7.66372659e-09 1.16097187e-27 -6.39324650e-09] [ 2.77168541e-09 -3.59606671e-27 2.92217984e-09] [-2.77168541e-09 3.59606671e-27 -2.92217984e-09] [ 2.77168541e-09 -3.59607282e-27 2.92217984e-09] [-2.77168541e-09 3.59606671e-27 -2.92217984e-09] [-2.72988021e-10 -9.19149603e-28 1.37184909e-09] [ 2.72988021e-10 9.19149603e-28 -1.37184909e-09] [-2.72988021e-10 -9.19149603e-28 1.37184909e-09] [ 2.72988021e-10 9.19149603e-28 -1.37184909e-09] [-2.91051321e-09 1.43963852e-27 -2.30929302e-11] [ 2.91051321e-09 -1.43963852e-27 2.30929302e-11] [-2.91051321e-09 1.43963852e-27 -2.30929302e-11] [ 2.91051321e-09 -1.43963852e-27 2.30929302e-11] [-2.01692938e-09 1.71262140e-09 3.62903388e-09] [ 2.01692938e-09 1.71262140e-09 -3.62903388e-09] [-2.01692938e-09 1.71262140e-09 3.62903388e-09] [ 2.01692938e-09 1.71262140e-09 -3.62903388e-09] [ 2.01692938e-09 -1.71262140e-09 -3.62903388e-09] [-2.01692938e-09 -1.71262140e-09 3.62903388e-09] [ 2.01692938e-09 -1.71262140e-09 -3.62903388e-09] [-2.01692938e-09 -1.71262140e-09 3.62903388e-09] [-9.56616320e-10 3.79699874e-09 -2.14399833e-09] [ 9.56616320e-10 3.79699874e-09 2.14399833e-09] [-9.56616320e-10 3.79699874e-09 -2.14399833e-09] [ 9.56616320e-10 3.79699874e-09 2.14399833e-09] [ 9.56616320e-10 -3.79699874e-09 2.14399833e-09] [-9.56616320e-10 -3.79699874e-09 -2.14399833e-09] [ 9.56616320e-10 -3.79699874e-09 2.14399833e-09] [-9.56616320e-10 -3.79699874e-09 -2.14399833e-09] [ 2.79449466e-09 1.32954819e-09 -2.06034615e-09] [-2.79449466e-09 1.32954819e-09 2.06034615e-09] [ 2.79449466e-09 1.32954819e-09 -2.06034615e-09] [-2.79449466e-09 1.32954819e-09 2.06034615e-09] [-2.79449466e-09 -1.32954819e-09 2.06034615e-09] [ 2.79449466e-09 -1.32954819e-09 -2.06034615e-09] [-2.79449466e-09 -1.32954819e-09 2.06034615e-09] [ 2.79449466e-09 -1.32954819e-09 -2.06034615e-09] [-8.06253150e-10 1.29785018e-09 -2.33725968e-09] [ 8.06253150e-10 1.29785018e-09 2.33725968e-09] [-8.06253150e-10 1.29785018e-09 -2.33725968e-09] [ 8.06253150e-10 1.29785018e-09 2.33725968e-09] [ 8.06253150e-10 -1.29785018e-09 2.33725968e-09] [-8.06253150e-10 -1.29785018e-09 -2.33725968e-09] [ 8.06253150e-10 -1.29785018e-09 2.33725968e-09] [-8.06253150e-10 -1.29785018e-09 -2.33725968e-09] [-3.82397452e-10 1.23645391e-09 -1.67892251e-09] [ 3.82397452e-10 1.23645391e-09 1.67892251e-09] [-3.82397452e-10 1.23645391e-09 -1.67892251e-09] [ 3.82397452e-10 1.23645391e-09 1.67892251e-09] [ 3.82397452e-10 -1.23645391e-09 1.67892251e-09] [-3.82397452e-10 -1.23645391e-09 -1.67892251e-09] [ 3.82397452e-10 -1.23645391e-09 1.67892251e-09] [-3.82397452e-10 -1.23645391e-09 -1.67892251e-09] [-3.47597848e-10 -2.37665721e-11 2.68315281e-11] [ 3.47597848e-10 -2.37665721e-11 -2.68315281e-11] [-3.47597848e-10 -2.37665721e-11 2.68315281e-11] [ 3.47597848e-10 -2.37665721e-11 -2.68315281e-11] [ 3.47597848e-10 2.37665721e-11 -2.68315281e-11] [-3.47597848e-10 2.37665721e-11 2.68315281e-11] [ 3.47597848e-10 2.37665721e-11 -2.68315281e-11] [-3.47597848e-10 2.37665721e-11 2.68315281e-11] [ 1.51797151e-09 -2.41487427e-09 -2.26040775e-09] [-1.51797151e-09 -2.41487427e-09 2.26040775e-09] [ 1.51797151e-09 -2.41487427e-09 -2.26040775e-09] [-1.51797151e-09 -2.41487427e-09 2.26040775e-09] [-1.51797151e-09 2.41487427e-09 2.26040775e-09] [ 1.51797151e-09 2.41487427e-09 -2.26040775e-09] [-1.51797151e-09 2.41487427e-09 2.26040775e-09] [ 1.51797151e-09 2.41487427e-09 -2.26040775e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.79472693e-09 -1.05838814e-28 -1.00487957e-09] [-1.79472693e-09 1.05838814e-28 1.00487957e-09] [ 1.79472693e-09 -1.05838814e-28 -1.00487957e-09] [-1.79472693e-09 1.05838814e-28 1.00487957e-09] [ 9.67841433e-10 -1.90741115e-09 -2.31482734e-09] [-9.67841433e-10 -1.90741115e-09 2.31482734e-09] [ 9.67841433e-10 -1.90741115e-09 -2.31482734e-09] [-9.67841433e-10 -1.90741115e-09 2.31482734e-09] [-9.67841433e-10 1.90741115e-09 2.31482734e-09] [ 9.67841433e-10 1.90741115e-09 -2.31482734e-09] [-9.67841433e-10 1.90741115e-09 2.31482734e-09] [ 9.67841433e-10 1.90741115e-09 -2.31482734e-09]] stress = [ 8.19056827e-11 -5.32402331e-11 4.45036670e-11 1.92900317e-29 3.36334555e-11 4.72903704e-29] energy per atom = -3.6748623984208604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0