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 18:13:44 -373.525061 1.5407 BFGS: 1 18:13:44 -374.303052 1.5119 BFGS: 2 18:13:44 -375.395610 1.3565 BFGS: 3 18:13:44 -376.116578 1.1558 BFGS: 4 18:13:44 -376.652519 0.9285 BFGS: 5 18:13:44 -377.072605 0.8895 BFGS: 6 18:13:44 -377.408721 0.8623 BFGS: 7 18:13:44 -377.681998 0.8353 BFGS: 8 18:13:44 -377.887500 0.8107 BFGS: 9 18:13:44 -378.062636 0.7871 BFGS: 10 18:13:45 -378.226822 0.7641 BFGS: 11 18:13:45 -378.385955 0.7415 BFGS: 12 18:13:45 -378.540128 0.7194 BFGS: 13 18:13:45 -378.688257 0.6980 BFGS: 14 18:13:45 -378.829596 0.6772 BFGS: 15 18:13:45 -378.963839 0.6570 BFGS: 16 18:13:45 -379.090920 0.6374 BFGS: 17 18:13:45 -379.210875 0.6184 BFGS: 18 18:13:45 -379.323793 0.5999 BFGS: 19 18:13:45 -379.429817 0.5819 BFGS: 20 18:13:45 -379.529155 0.5643 BFGS: 21 18:13:45 -379.622090 0.5471 BFGS: 22 18:13:45 -379.708974 0.5301 BFGS: 23 18:13:45 -379.790221 0.5135 BFGS: 24 18:13:45 -379.866276 0.4970 BFGS: 25 18:13:45 -379.937595 0.4807 BFGS: 26 18:13:45 -380.004623 0.4645 BFGS: 27 18:13:45 -380.067771 0.4483 BFGS: 28 18:13:45 -380.127405 0.4321 BFGS: 29 18:13:45 -380.183835 0.4159 BFGS: 30 18:13:45 -380.237311 0.3997 BFGS: 31 18:13:45 -380.288023 0.3834 BFGS: 32 18:13:45 -380.336107 0.3743 BFGS: 33 18:13:45 -380.381645 0.3713 BFGS: 34 18:13:45 -380.424678 0.3643 BFGS: 35 18:13:46 -380.465213 0.3529 BFGS: 36 18:13:46 -380.503233 0.3367 BFGS: 37 18:13:46 -380.538711 0.3157 BFGS: 38 18:13:46 -380.571617 0.2896 BFGS: 39 18:13:46 -380.601939 0.2585 BFGS: 40 18:13:46 -380.629700 0.2408 BFGS: 41 18:13:46 -380.654985 0.2264 BFGS: 42 18:13:46 -380.677981 0.2126 BFGS: 43 18:13:46 -380.699042 0.1996 BFGS: 44 18:13:46 -380.718798 0.1877 BFGS: 45 18:13:46 -380.738373 0.1770 BFGS: 46 18:13:46 -380.759843 0.1833 BFGS: 47 18:13:46 -380.784698 0.2136 BFGS: 48 18:13:46 -380.809973 0.2448 BFGS: 49 18:13:46 -380.837149 0.2264 BFGS: 50 18:13:46 -380.859135 0.1837 BFGS: 51 18:13:46 -380.883755 0.1849 BFGS: 52 18:13:46 -380.903071 0.1777 BFGS: 53 18:13:46 -380.917619 0.1689 BFGS: 54 18:13:46 -380.930356 0.1599 BFGS: 55 18:13:46 -380.941933 0.1636 BFGS: 56 18:13:46 -380.952601 0.1717 BFGS: 57 18:13:46 -380.962521 0.1798 BFGS: 58 18:13:46 -380.971854 0.1878 BFGS: 59 18:13:46 -380.980785 0.1956 BFGS: 60 18:13:46 -380.989540 0.2029 BFGS: 61 18:13:46 -380.998393 0.2097 BFGS: 62 18:13:46 -381.007671 0.2156 BFGS: 63 18:13:46 -381.017765 0.2204 BFGS: 64 18:13:47 -381.029123 0.2237 BFGS: 65 18:13:47 -381.042253 0.2249 BFGS: 66 18:13:47 -381.056440 0.2233 BFGS: 67 18:13:47 -381.070371 0.2192 BFGS: 68 18:13:47 -381.084550 0.2133 BFGS: 69 18:13:47 -381.099152 0.2061 BFGS: 70 18:13:47 -381.114183 0.1985 BFGS: 71 18:13:47 -381.129574 0.1911 BFGS: 72 18:13:47 -381.145230 0.1845 BFGS: 73 18:13:47 -381.161046 0.1793 BFGS: 74 18:13:47 -381.176907 0.1757 BFGS: 75 18:13:47 -381.192195 0.1751 BFGS: 76 18:13:47 -381.205748 0.1828 BFGS: 77 18:13:47 -381.218233 0.1866 BFGS: 78 18:13:47 -381.230018 0.1871 BFGS: 79 18:13:47 -381.241311 0.1850 BFGS: 80 18:13:47 -381.252238 0.1820 BFGS: 81 18:13:47 -381.262877 0.1850 BFGS: 82 18:13:47 -381.273278 0.1882 BFGS: 83 18:13:47 -381.283475 0.1915 BFGS: 84 18:13:47 -381.293490 0.1948 BFGS: 85 18:13:47 -381.303340 0.1981 BFGS: 86 18:13:47 -381.313036 0.2014 BFGS: 87 18:13:47 -381.322589 0.2045 BFGS: 88 18:13:47 -381.332009 0.2076 BFGS: 89 18:13:47 -381.341309 0.2105 BFGS: 90 18:13:47 -381.350505 0.2133 BFGS: 91 18:13:47 -381.359621 0.2158 BFGS: 92 18:13:47 -381.368689 0.2182 BFGS: 93 18:13:47 -381.377757 0.2202 BFGS: 94 18:13:47 -381.386807 0.2220 BFGS: 95 18:13:48 -381.395535 0.2234 BFGS: 96 18:13:48 -381.404096 0.2243 BFGS: 97 18:13:48 -381.412637 0.2248 BFGS: 98 18:13:48 -381.421292 0.2248 BFGS: 99 18:13:48 -381.430174 0.2245 BFGS: 100 18:13:48 -381.439364 0.2239 BFGS: 101 18:13:48 -381.448913 0.2229 BFGS: 102 18:13:48 -381.458842 0.2218 BFGS: 103 18:13:48 -381.469143 0.2205 BFGS: 104 18:13:48 -381.479789 0.2192 BFGS: 105 18:13:48 -381.490732 0.2179 BFGS: 106 18:13:48 -381.501914 0.2168 BFGS: 107 18:13:48 -381.513270 0.2158 BFGS: 108 18:13:48 -381.524738 0.2152 BFGS: 109 18:13:48 -381.536261 0.2150 BFGS: 110 18:13:48 -381.547797 0.2151 BFGS: 111 18:13:48 -381.559319 0.2158 BFGS: 112 18:13:48 -381.570818 0.2169 BFGS: 113 18:13:48 -381.582299 0.2183 BFGS: 114 18:13:48 -381.593779 0.2201 BFGS: 115 18:13:48 -381.605283 0.2220 BFGS: 116 18:13:48 -381.616838 0.2241 BFGS: 117 18:13:48 -381.628472 0.2261 BFGS: 118 18:13:48 -381.640212 0.2281 BFGS: 119 18:13:48 -381.652082 0.2299 BFGS: 120 18:13:48 -381.664103 0.2315 BFGS: 121 18:13:48 -381.676290 0.2327 BFGS: 122 18:13:48 -381.688655 0.2336 BFGS: 123 18:13:48 -381.701200 0.2342 BFGS: 124 18:13:48 -381.713923 0.2343 BFGS: 125 18:13:48 -381.726814 0.2339 BFGS: 126 18:13:48 -381.739853 0.2331 BFGS: 127 18:13:48 -381.753018 0.2318 BFGS: 128 18:13:48 -381.766279 0.2300 BFGS: 129 18:13:49 -381.779603 0.2278 BFGS: 130 18:13:49 -381.792958 0.2251 BFGS: 131 18:13:49 -381.806309 0.2220 BFGS: 132 18:13:49 -381.819627 0.2186 BFGS: 133 18:13:49 -381.832881 0.2147 BFGS: 134 18:13:49 -381.846044 0.2106 BFGS: 135 18:13:49 -381.859094 0.2061 BFGS: 136 18:13:49 -381.872007 0.2014 BFGS: 137 18:13:49 -381.884763 0.1964 BFGS: 138 18:13:49 -381.897343 0.1912 BFGS: 139 18:13:49 -381.909728 0.1961 BFGS: 140 18:13:49 -381.921901 0.1997 BFGS: 141 18:13:49 -381.933842 0.2022 BFGS: 142 18:13:49 -381.945534 0.2034 BFGS: 143 18:13:49 -381.956960 0.2035 BFGS: 144 18:13:49 -381.968102 0.2024 BFGS: 145 18:13:49 -381.978941 0.2002 BFGS: 146 18:13:49 -381.989459 0.1969 BFGS: 147 18:13:49 -381.999638 0.1926 BFGS: 148 18:13:49 -382.009459 0.1872 BFGS: 149 18:13:49 -382.018904 0.1807 BFGS: 150 18:13:49 -382.027953 0.1733 BFGS: 151 18:13:49 -382.036587 0.1648 BFGS: 152 18:13:49 -382.044787 0.1554 BFGS: 153 18:13:49 -382.052533 0.1450 BFGS: 154 18:13:49 -382.059804 0.1335 BFGS: 155 18:13:49 -382.066580 0.1210 BFGS: 156 18:13:49 -382.072840 0.1075 BFGS: 157 18:13:49 -382.078563 0.0928 BFGS: 158 18:13:49 -382.083728 0.0769 BFGS: 159 18:13:50 -382.088317 0.0692 BFGS: 160 18:13:50 -382.092318 0.0642 BFGS: 161 18:13:50 -382.095738 0.0691 BFGS: 162 18:13:50 -382.098652 0.0741 BFGS: 163 18:13:50 -382.100747 0.0767 BFGS: 164 18:13:50 -382.103193 0.0763 BFGS: 165 18:13:50 -382.105700 0.0722 BFGS: 166 18:13:50 -382.106946 0.0675 BFGS: 167 18:13:50 -382.107699 0.0643 BFGS: 168 18:13:50 -382.108670 0.0615 BFGS: 169 18:13:50 -382.110188 0.0593 BFGS: 170 18:13:50 -382.111844 0.0591 BFGS: 171 18:13:50 -382.113042 0.0608 BFGS: 172 18:13:50 -382.114040 0.0629 BFGS: 173 18:13:50 -382.115248 0.0643 BFGS: 174 18:13:50 -382.117513 0.0644 BFGS: 175 18:13:50 -382.120670 0.0614 BFGS: 176 18:13:50 -382.123893 0.0553 BFGS: 177 18:13:50 -382.126803 0.0482 BFGS: 178 18:13:50 -382.129589 0.0425 BFGS: 179 18:13:50 -382.133533 0.0374 BFGS: 180 18:13:50 -382.137355 0.0373 BFGS: 181 18:13:50 -382.140515 0.0437 BFGS: 182 18:13:50 -382.143386 0.0464 BFGS: 183 18:13:50 -382.146085 0.0466 BFGS: 184 18:13:50 -382.148685 0.0447 BFGS: 185 18:13:50 -382.151256 0.0425 BFGS: 186 18:13:50 -382.153864 0.0481 BFGS: 187 18:13:50 -382.156569 0.0526 BFGS: 188 18:13:50 -382.159408 0.0557 BFGS: 189 18:13:50 -382.162402 0.0572 BFGS: 190 18:13:50 -382.165354 0.0569 BFGS: 191 18:13:50 -382.168275 0.0548 BFGS: 192 18:13:50 -382.171153 0.0507 BFGS: 193 18:13:50 -382.173946 0.0446 BFGS: 194 18:13:50 -382.176584 0.0386 BFGS: 195 18:13:51 -382.178964 0.0356 BFGS: 196 18:13:51 -382.180833 0.0334 BFGS: 197 18:13:51 -382.181648 0.0272 BFGS: 198 18:13:51 -382.182788 0.0182 BFGS: 199 18:13:51 -382.183192 0.0150 BFGS: 200 18:13:51 -382.183519 0.0127 BFGS: 201 18:13:51 -382.183776 0.0132 BFGS: 202 18:13:51 -382.183974 0.0136 BFGS: 203 18:13:51 -382.184096 0.0134 BFGS: 204 18:13:51 -382.184205 0.0128 BFGS: 205 18:13:51 -382.184316 0.0116 BFGS: 206 18:13:51 -382.184409 0.0104 BFGS: 207 18:13:51 -382.184472 0.0098 BFGS: 208 18:13:51 -382.184527 0.0095 BFGS: 209 18:13:51 -382.184592 0.0096 BFGS: 210 18:13:51 -382.184656 0.0097 BFGS: 211 18:13:51 -382.184702 0.0097 BFGS: 212 18:13:51 -382.184733 0.0095 BFGS: 213 18:13:51 -382.184764 0.0090 BFGS: 214 18:13:51 -382.184798 0.0081 BFGS: 215 18:13:51 -382.184826 0.0072 BFGS: 216 18:13:51 -382.184848 0.0067 BFGS: 217 18:13:51 -382.184869 0.0064 BFGS: 218 18:13:51 -382.184893 0.0062 BFGS: 219 18:13:51 -382.184915 0.0060 BFGS: 220 18:13:51 -382.184928 0.0059 BFGS: 221 18:13:51 -382.184937 0.0058 BFGS: 222 18:13:51 -382.184947 0.0056 BFGS: 223 18:13:51 -382.184961 0.0053 BFGS: 224 18:13:51 -382.184975 0.0050 BFGS: 225 18:13:51 -382.184986 0.0049 BFGS: 226 18:13:51 -382.184995 0.0049 BFGS: 227 18:13:51 -382.185006 0.0049 BFGS: 228 18:13:51 -382.185021 0.0050 BFGS: 229 18:13:51 -382.185036 0.0049 BFGS: 230 18:13:52 -382.185049 0.0047 BFGS: 231 18:13:52 -382.185061 0.0045 BFGS: 232 18:13:52 -382.185075 0.0042 BFGS: 233 18:13:52 -382.185094 0.0042 BFGS: 234 18:13:52 -382.185118 0.0057 BFGS: 235 18:13:52 -382.185145 0.0077 BFGS: 236 18:13:52 -382.185182 0.0082 BFGS: 237 18:13:52 -382.185236 0.0070 BFGS: 238 18:13:52 -382.185303 0.0049 BFGS: 239 18:13:52 -382.185363 0.0059 BFGS: 240 18:13:52 -382.185403 0.0063 BFGS: 241 18:13:52 -382.185437 0.0056 BFGS: 242 18:13:52 -382.185478 0.0045 BFGS: 243 18:13:52 -382.185527 0.0061 BFGS: 244 18:13:52 -382.185567 0.0066 BFGS: 245 18:13:52 -382.185592 0.0049 BFGS: 246 18:13:52 -382.185607 0.0041 BFGS: 247 18:13:52 -382.185620 0.0031 BFGS: 248 18:13:52 -382.185633 0.0032 BFGS: 249 18:13:52 -382.185646 0.0038 BFGS: 250 18:13:52 -382.185658 0.0032 BFGS: 251 18:13:52 -382.185667 0.0029 BFGS: 252 18:13:52 -382.185674 0.0018 BFGS: 253 18:13:52 -382.185679 0.0018 BFGS: 254 18:13:52 -382.185682 0.0018 BFGS: 255 18:13:52 -382.185684 0.0015 BFGS: 256 18:13:52 -382.185686 0.0010 BFGS: 257 18:13:52 -382.185687 0.0008 BFGS: 258 18:13:52 -382.185688 0.0007 BFGS: 259 18:13:52 -382.185689 0.0006 BFGS: 260 18:13:52 -382.185689 0.0005 BFGS: 261 18:13:52 -382.185689 0.0004 BFGS: 262 18:13:52 -382.185689 0.0003 BFGS: 263 18:13:52 -382.185689 0.0002 BFGS: 264 18:13:53 -382.185689 0.0002 BFGS: 265 18:13:53 -382.185689 0.0002 BFGS: 266 18:13:53 -382.185689 0.0002 BFGS: 267 18:13:53 -382.185689 0.0001 BFGS: 268 18:13:53 -382.185689 0.0001 BFGS: 269 18:13:53 -382.185689 0.0001 BFGS: 270 18:13:53 -382.185689 0.0001 BFGS: 271 18:13:53 -382.185689 0.0001 BFGS: 272 18:13:53 -382.185689 0.0000 BFGS: 273 18:13:53 -382.185689 0.0000 BFGS: 274 18:13:53 -382.185689 0.0000 BFGS: 275 18:13:53 -382.185689 0.0000 BFGS: 276 18:13:53 -382.185689 0.0000 BFGS: 277 18:13:53 -382.185689 0.0000 BFGS: 278 18:13:53 -382.185689 0.0000 BFGS: 279 18:13:53 -382.185689 0.0000 BFGS: 280 18:13:53 -382.185689 0.0000 BFGS: 281 18:13:53 -382.185689 0.0000 BFGS: 282 18:13:53 -382.185689 0.0000 BFGS: 283 18:13:53 -382.185689 0.0000 BFGS: 284 18:13:53 -382.185689 0.0000 BFGS: 285 18:13:53 -382.185689 0.0000 BFGS: 286 18:13:53 -382.185689 0.0000 BFGS: 287 18:13:53 -382.185689 0.0000 BFGS: 288 18:13:53 -382.185689 0.0000 BFGS: 289 18:13:53 -382.185689 0.0000 BFGS: 290 18:13:53 -382.185689 0.0000 BFGS: 291 18:13:54 -382.185689 0.0000 BFGS: 292 18:13:54 -382.185689 0.0000 BFGS: 293 18:13:54 -382.185689 0.0000 BFGS: 294 18:13:54 -382.185689 0.0000 BFGS: 295 18:13:54 -382.185689 0.0000 BFGS: 296 18:13:54 -382.185689 0.0000 BFGS: 297 18:13:54 -382.185689 0.0000 BFGS: 298 18:13:54 -382.185689 0.0000 BFGS: 299 18:13:54 -382.185689 0.0000 BFGS: 300 18:13:54 -382.185689 0.0000 BFGS: 301 18:13:54 -382.185689 0.0000 BFGS: 302 18:13:54 -382.185689 0.0000 BFGS: 303 18:13:54 -382.185689 0.0000 BFGS: 304 18:13:54 -382.185689 0.0000 BFGS: 305 18:13:54 -382.185689 0.0000 BFGS: 306 18:13:54 -382.185689 0.0000 BFGS: 307 18:13:54 -382.185689 0.0000 BFGS: 308 18:13:54 -382.185689 0.0000 BFGS: 309 18:13:54 -382.185689 0.0000 BFGS: 310 18:13:54 -382.185689 0.0000 BFGS: 311 18:13:54 -382.185689 0.0000 BFGS: 312 18:13:54 -382.185689 0.0000 BFGS: 313 18:13:54 -382.185689 0.0000 BFGS: 314 18:13:54 -382.185689 0.0000 BFGS: 315 18:13:54 -382.185689 0.0000 BFGS: 316 18:13:54 -382.185689 0.0000 BFGS: 317 18:13:54 -382.185689 0.0000 BFGS: 318 18:13:54 -382.185689 0.0000 BFGS: 319 18:13:54 -382.185689 0.0000 BFGS: 320 18:13:54 -382.185689 0.0000 BFGS: 321 18:13:55 -382.185689 0.0000 BFGS: 322 18:13:55 -382.185689 0.0000 BFGS: 323 18:13:55 -382.185689 0.0000 BFGS: 324 18:13:55 -382.185689 0.0000 BFGS: 325 18:13:55 -382.185689 0.0000 BFGS: 326 18:13:55 -382.185689 0.0000 BFGS: 327 18:13:55 -382.185689 0.0000 BFGS: 328 18:13:55 -382.185689 0.0000 BFGS: 329 18:13:55 -382.185689 0.0000 BFGS: 330 18:13:55 -382.185689 0.0000 BFGS: 331 18:13:55 -382.185689 0.0000 BFGS: 332 18:13:55 -382.185689 0.0000 BFGS: 333 18:13:55 -382.185689 0.0000 BFGS: 334 18:13:55 -382.185689 0.0000 BFGS: 335 18:13:55 -382.185689 0.0000 BFGS: 336 18:13:55 -382.185689 0.0000 BFGS: 337 18:13:55 -382.185689 0.0000 BFGS: 338 18:13:55 -382.185689 0.0000 BFGS: 339 18:13:55 -382.185689 0.0000 BFGS: 340 18:13:55 -382.185689 0.0000 BFGS: 341 18:13:55 -382.185689 0.0000 BFGS: 342 18:13:55 -382.185689 0.0000 BFGS: 343 18:13:55 -382.185689 0.0000 BFGS: 344 18:13:55 -382.185689 0.0000 BFGS: 345 18:13:55 -382.185689 0.0000 BFGS: 346 18:13:55 -382.185689 0.0000 BFGS: 347 18:13:55 -382.185689 0.0000 BFGS: 348 18:13:55 -382.185689 0.0000 BFGS: 349 18:13:55 -382.185689 0.0000 BFGS: 350 18:13:55 -382.185689 0.0000 BFGS: 351 18:13:56 -382.185689 0.0000 BFGS: 352 18:13:56 -382.185689 0.0000 BFGS: 353 18:13:56 -382.185689 0.0000 BFGS: 354 18:13:56 -382.185689 0.0000 BFGS: 355 18:13:56 -382.185689 0.0000 BFGS: 356 18:13:56 -382.185689 0.0000 BFGS: 357 18:13:56 -382.185689 0.0000 BFGS: 358 18:13:56 -382.185689 0.0000 BFGS: 359 18:13:56 -382.185689 0.0000 BFGS: 360 18:13:56 -382.185689 0.0000 BFGS: 361 18:13:56 -382.185689 0.0000 BFGS: 362 18:13:56 -382.185689 0.0000 BFGS: 363 18:13:56 -382.185689 0.0000 BFGS: 364 18:13:56 -382.185689 0.0000 BFGS: 365 18:13:56 -382.185689 0.0000 BFGS: 366 18:13:56 -382.185689 0.0000 BFGS: 367 18:13:56 -382.185689 0.0000 BFGS: 368 18:13:56 -382.185689 0.0000 BFGS: 369 18:13:56 -382.185689 0.0000 BFGS: 370 18:13:56 -382.185689 0.0000 BFGS: 371 18:13:56 -382.185689 0.0000 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