element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: A2BC2_hP5_164_d_a_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1593', '1.7040127', '0.37009927', '0.73610119'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.62990073] [0. 0. 0. ] [0.33333333 0.66666667 0.26389881]] spacegroup = 164 cell = [[4.1593, 0, 0], [-2.07965, 3.6020594619606, 0], [0, 0, 7.0875]] ========================================= Step Time Energy fmax BFGS: 0 16:01:01 -132.739274 24.1046 BFGS: 1 16:01:01 -132.149010 23.0125 BFGS: 2 16:01:01 -131.357435 20.5176 BFGS: 3 16:01:01 -130.726707 20.2091 BFGS: 4 16:01:01 -129.868338 19.2818 BFGS: 5 16:01:01 -128.976362 18.4131 BFGS: 6 16:01:01 -128.080653 17.6032 BFGS: 7 16:01:01 -127.193284 16.8454 BFGS: 8 16:01:01 -126.320738 16.1355 BFGS: 9 16:01:01 -125.466347 15.4694 BFGS: 10 16:01:01 -124.631627 14.8433 BFGS: 11 16:01:01 -123.816781 14.2544 BFGS: 12 16:01:01 -123.021211 13.6997 BFGS: 13 16:01:01 -122.243873 13.1770 BFGS: 14 16:01:01 -121.483391 12.6838 BFGS: 15 16:01:01 -120.738383 12.2180 BFGS: 16 16:01:01 -120.007471 11.8083 BFGS: 17 16:01:01 -119.289064 11.4543 BFGS: 18 16:01:01 -118.581794 11.1146 BFGS: 19 16:01:01 -117.884552 10.7878 BFGS: 20 16:01:01 -117.196380 10.4726 BFGS: 21 16:01:01 -116.516383 10.1681 BFGS: 22 16:01:01 -115.843732 9.8738 BFGS: 23 16:01:01 -115.178162 9.5882 BFGS: 24 16:01:01 -114.518572 9.1712 BFGS: 25 16:01:01 -113.873470 8.9078 BFGS: 26 16:01:01 -113.231839 8.6520 BFGS: 27 16:01:01 -112.594139 8.4036 BFGS: 28 16:01:01 -111.960748 8.1624 BFGS: 29 16:01:01 -111.331881 7.9281 BFGS: 30 16:01:01 -110.707723 7.7006 BFGS: 31 16:01:01 -110.088426 7.4796 BFGS: 32 16:01:01 -109.474145 7.2650 BFGS: 33 16:01:01 -108.864992 7.1692 BFGS: 34 16:01:01 -108.255641 6.8539 BFGS: 35 16:01:01 -107.658095 6.6575 BFGS: 36 16:01:01 -107.065620 6.4668 BFGS: 37 16:01:01 -106.478460 6.3833 BFGS: 38 16:01:01 -105.892106 6.2008 BFGS: 39 16:01:01 -105.311894 5.9272 BFGS: 40 16:01:01 -104.742095 5.7581 BFGS: 41 16:01:01 -104.177446 5.5940 BFGS: 42 16:01:01 -103.617783 5.0955 BFGS: 43 16:01:01 -103.078691 4.9416 BFGS: 44 16:01:01 -102.542261 4.7925 BFGS: 45 16:01:01 -102.009198 4.6480 BFGS: 46 16:01:01 -101.480221 4.9269 BFGS: 47 16:01:01 -100.922552 4.3660 BFGS: 48 16:01:02 -100.387118 4.2291 BFGS: 49 16:01:02 -99.854047 4.0966 BFGS: 50 16:01:02 -99.324258 3.9685 BFGS: 51 16:01:02 -98.798390 3.8445 BFGS: 52 16:01:02 -98.276968 4.0579 BFGS: 53 16:01:02 -97.737694 3.9366 BFGS: 54 16:01:02 -97.203571 3.4890 BFGS: 55 16:01:02 -96.686899 3.5506 BFGS: 56 16:01:02 -96.164902 3.2681 BFGS: 57 16:01:02 -95.653845 3.1628 BFGS: 58 16:01:02 -95.147129 3.2279 BFGS: 59 16:01:02 -94.636317 2.9615 BFGS: 60 16:01:02 -94.136414 2.8654 BFGS: 61 16:01:02 -93.641108 2.7726 BFGS: 62 16:01:02 -93.150724 2.6828 BFGS: 63 16:01:02 -92.665379 2.5958 BFGS: 64 16:01:02 -92.185066 2.5117 BFGS: 65 16:01:02 -91.709903 2.4304 BFGS: 66 16:01:02 -91.239935 2.3517 BFGS: 67 16:01:02 -90.775222 2.4242 BFGS: 68 16:01:02 -90.307958 2.2009 BFGS: 69 16:01:02 -89.850695 2.1288 BFGS: 70 16:01:02 -89.398360 2.0588 BFGS: 71 16:01:02 -88.950818 1.9913 BFGS: 72 16:01:02 -88.508157 1.9259 BFGS: 73 16:01:02 -88.070489 1.8025 BFGS: 74 16:01:02 -87.639489 1.7420 BFGS: 75 16:01:02 -87.213257 1.6835 BFGS: 76 16:01:02 -86.791569 1.6267 BFGS: 77 16:01:02 -86.374518 1.5718 BFGS: 78 16:01:02 -85.962044 1.5186 BFGS: 79 16:01:02 -85.554125 1.4670 BFGS: 80 16:01:02 -85.150719 1.4170 BFGS: 81 16:01:02 -84.751899 1.3684 BFGS: 82 16:01:02 -84.357345 1.3214 BFGS: 83 16:01:02 -83.967152 1.2759 BFGS: 84 16:01:02 -83.581271 1.2318 BFGS: 85 16:01:02 -83.199645 1.1890 BFGS: 86 16:01:02 -82.822219 1.1475 BFGS: 87 16:01:02 -82.448940 1.1073 BFGS: 88 16:01:02 -82.079765 1.0683 BFGS: 89 16:01:02 -81.714641 1.0304 BFGS: 90 16:01:02 -81.353518 0.9937 BFGS: 91 16:01:02 -80.996346 0.9580 BFGS: 92 16:01:02 -80.643076 0.9235 BFGS: 93 16:01:02 -80.293664 0.8899 BFGS: 94 16:01:02 -79.948062 0.8574 BFGS: 95 16:01:02 -79.606224 0.8258 BFGS: 96 16:01:02 -79.268107 0.7951 BFGS: 97 16:01:02 -78.933669 0.7653 BFGS: 98 16:01:02 -78.602873 0.7365 BFGS: 99 16:01:02 -78.275676 0.7084 BFGS: 100 16:01:02 -77.952042 0.6812 BFGS: 101 16:01:02 -77.631983 0.6547 BFGS: 102 16:01:02 -77.315364 0.6291 BFGS: 103 16:01:02 -77.002199 0.6042 BFGS: 104 16:01:02 -76.692528 0.5799 BFGS: 105 16:01:02 -76.386177 0.5564 BFGS: 106 16:01:02 -76.083197 0.5336 BFGS: 107 16:01:02 -75.783561 0.5115 BFGS: 108 16:01:02 -75.487237 0.4460 BFGS: 109 16:01:02 -75.197484 0.4254 BFGS: 110 16:01:02 -74.911099 0.4055 BFGS: 111 16:01:02 -74.628087 0.3862 BFGS: 112 16:01:02 -74.348457 0.3674 BFGS: 113 16:01:02 -74.072224 0.3492 BFGS: 114 16:01:02 -73.799407 0.3316 BFGS: 115 16:01:02 -73.530089 0.3145 BFGS: 116 16:01:02 -73.264200 0.2979 BFGS: 117 16:01:02 -73.001850 0.2819 BFGS: 118 16:01:02 -72.743107 0.2664 BFGS: 119 16:01:02 -72.488066 0.2514 BFGS: 120 16:01:02 -72.236843 0.2369 BFGS: 121 16:01:02 -71.989597 0.2228 BFGS: 122 16:01:02 -71.746534 0.2093 BFGS: 123 16:01:02 -71.508177 0.1961 BFGS: 124 16:01:02 -71.274481 0.1835 BFGS: 125 16:01:02 -71.046247 0.1715 BFGS: 126 16:01:02 -70.824354 0.1601 BFGS: 127 16:01:02 -70.610245 0.1492 BFGS: 128 16:01:02 -70.406328 0.1391 BFGS: 129 16:01:02 -70.216527 0.1661 BFGS: 130 16:01:02 -70.250574 0.1421 BFGS: 131 16:01:02 -70.310303 0.1392 BFGS: 132 16:01:02 -70.363950 0.1970 BFGS: 133 16:01:02 -70.355783 0.1991 BFGS: 134 16:01:02 -70.346739 0.2011 BFGS: 135 16:01:02 -70.336847 0.2032 BFGS: 136 16:01:02 -70.326128 0.2053 BFGS: 137 16:01:02 -70.314610 0.2073 BFGS: 138 16:01:02 -70.302315 0.2094 BFGS: 139 16:01:02 -70.289267 0.2114 BFGS: 140 16:01:02 -70.275520 0.2134 BFGS: 141 16:01:02 -70.260976 0.2154 BFGS: 142 16:01:02 -70.245760 0.2174 BFGS: 143 16:01:02 -70.229895 0.2193 BFGS: 144 16:01:02 -70.213404 0.2212 BFGS: 145 16:01:02 -70.196031 0.1439 BFGS: 146 16:01:02 -70.200050 0.2239 BFGS: 147 16:01:02 -70.215506 0.2241 BFGS: 148 16:01:02 -70.231643 0.2242 BFGS: 149 16:01:02 -70.248449 0.2241 BFGS: 150 16:01:02 -70.265905 0.2240 BFGS: 151 16:01:02 -70.283986 0.2238 BFGS: 152 16:01:02 -70.302673 0.2234 BFGS: 153 16:01:02 -70.321946 0.2229 BFGS: 154 16:01:02 -70.341783 0.2224 BFGS: 155 16:01:02 -70.362152 0.2217 BFGS: 156 16:01:02 -70.383039 0.2209 BFGS: 157 16:01:02 -70.404417 0.2199 BFGS: 158 16:01:02 -70.426261 0.2189 BFGS: 159 16:01:02 -70.448538 0.2178 BFGS: 160 16:01:02 -70.471227 0.2165 BFGS: 161 16:01:02 -70.494295 0.2151 BFGS: 162 16:01:02 -70.517742 0.2136 BFGS: 163 16:01:02 -70.541557 0.2120 BFGS: 164 16:01:02 -70.565737 0.2102 BFGS: 165 16:01:02 -70.590272 0.2083 BFGS: 166 16:01:02 -70.615151 0.2064 BFGS: 167 16:01:02 -70.640363 0.2042 BFGS: 168 16:01:02 -70.665893 0.2020 BFGS: 169 16:01:02 -70.691736 0.1996 BFGS: 170 16:01:02 -70.717880 0.1971 BFGS: 171 16:01:02 -70.744311 0.1944 BFGS: 172 16:01:02 -70.771020 0.1917 BFGS: 173 16:01:02 -70.797990 0.1888 BFGS: 174 16:01:02 -70.825210 0.1857 BFGS: 175 16:01:02 -70.852667 0.1825 BFGS: 176 16:01:02 -70.880019 0.2576 BFGS: 177 16:01:02 -70.942779 0.2536 BFGS: 178 16:01:02 -71.005160 0.2495 BFGS: 179 16:01:02 -71.067249 0.2453 BFGS: 180 16:01:02 -71.129092 0.2408 BFGS: 181 16:01:02 -71.190724 0.2362 BFGS: 182 16:01:02 -71.252161 0.2314 BFGS: 183 16:01:02 -71.313413 0.2264 BFGS: 184 16:01:02 -71.374482 0.2212 BFGS: 185 16:01:02 -71.435359 0.2158 BFGS: 186 16:01:02 -71.496039 0.2102 BFGS: 187 16:01:02 -71.556511 0.2044 BFGS: 188 16:01:02 -71.616750 0.1984 BFGS: 189 16:01:02 -71.676747 0.1922 BFGS: 190 16:01:02 -71.736474 0.1858 BFGS: 191 16:01:02 -71.795906 0.1792 BFGS: 192 16:01:02 -71.855015 0.1723 BFGS: 193 16:01:02 -71.913771 0.1653 BFGS: 194 16:01:02 -71.972139 0.1581 BFGS: 195 16:01:02 -72.030084 0.1506 BFGS: 196 16:01:02 -72.087564 0.1429 BFGS: 197 16:01:02 -72.144537 0.1350 BFGS: 198 16:01:02 -72.200950 0.1270 BFGS: 199 16:01:02 -72.256754 0.1187 BFGS: 200 16:01:02 -72.311887 0.1102 BFGS: 201 16:01:02 -72.366284 0.1015 BFGS: 202 16:01:02 -72.419877 0.0926 BFGS: 203 16:01:02 -72.472578 0.0835 BFGS: 204 16:01:02 -72.524302 0.0743 BFGS: 205 16:01:02 -72.574943 0.0649 BFGS: 206 16:01:02 -72.624384 0.0610 BFGS: 207 16:01:02 -72.672484 0.0594 BFGS: 208 16:01:02 -72.719085 0.0577 BFGS: 209 16:01:02 -72.764075 0.0900 BFGS: 210 16:01:02 -72.789064 0.0616 BFGS: 211 16:01:02 -72.816502 0.0589 BFGS: 212 16:01:02 -72.843539 0.0562 BFGS: 213 16:01:02 -72.870213 0.0761 BFGS: 214 16:01:02 -72.892477 0.0505 BFGS: 215 16:01:02 -72.916424 0.0475 BFGS: 216 16:01:02 -72.939373 0.0506 BFGS: 217 16:01:02 -72.960592 0.0597 BFGS: 218 16:01:02 -72.970108 0.0648 BFGS: 219 16:01:02 -72.970385 0.1072 BFGS: 220 16:01:02 -72.964788 0.1129 BFGS: 221 16:01:02 -72.957595 0.0767 BFGS: 222 16:01:02 -72.952476 0.0762 BFGS: 223 16:01:02 -72.596573 0.1818 BFGS: 224 16:01:02 -72.414438 0.2021 BFGS: 225 16:01:02 -72.199530 0.1718 BFGS: 226 16:01:02 -72.360175 0.0785 BFGS: 227 16:01:02 -72.330606 0.0990 BFGS: 228 16:01:02 -72.356627 0.0971 BFGS: 229 16:01:02 -72.558281 0.1658 BFGS: 230 16:01:02 -72.484241 0.0493 BFGS: 231 16:01:02 -72.347960 0.0730 BFGS: 232 16:01:02 -72.387683 0.0704 BFGS: 233 16:01:02 -72.355209 0.0974 BFGS: 234 16:01:02 -72.373858 0.0308 BFGS: 235 16:01:02 -72.369352 0.0304 BFGS: 236 16:01:02 -72.082803 0.1172 BFGS: 237 16:01:02 -72.310376 0.1007 BFGS: 238 16:01:02 -72.575921 0.0850 BFGS: 239 16:01:02 -72.454165 0.0367 BFGS: 240 16:01:02 -72.362154 0.0296 BFGS: 241 16:01:02 -72.117763 0.1141 BFGS: 242 16:01:02 -72.311633 0.0128 BFGS: 243 16:01:03 -72.335836 0.0110 BFGS: 244 16:01:03 -72.488787 0.0398 BFGS: 245 16:01:03 -72.368997 0.0964 BFGS: 246 16:01:03 -72.454057 0.0367 BFGS: 247 16:01:03 -72.430639 0.0348 BFGS: 248 16:01:03 -72.173900 0.1103 BFGS: 249 16:01:03 -72.368690 0.0303 BFGS: 250 16:01:03 -72.326718 0.0995 BFGS: 251 16:01:03 -72.359101 0.0973 BFGS: 252 16:01:03 -72.596015 0.0468 BFGS: 253 16:01:03 -72.518992 0.0411 BFGS: 254 16:01:03 -72.283023 0.1026 BFGS: 255 16:01:03 -72.451255 0.0362 BFGS: 256 16:01:03 -72.407194 0.0330 BFGS: 257 16:01:03 -72.178653 0.1095 BFGS: 258 16:01:03 -72.354288 0.0976 BFGS: 259 16:01:03 -72.583500 0.0456 BFGS: 260 16:01:03 -72.510215 0.0404 BFGS: 261 16:01:03 -72.281876 0.1025 BFGS: 262 16:01:03 -72.445448 0.0358 BFGS: 263 16:01:03 -72.402990 0.0327 BFGS: 264 16:01:03 -72.176130 0.1096 BFGS: 265 16:01:03 -72.350895 0.0978 BFGS: 266 16:01:03 -72.578882 0.0843 BFGS: 267 16:01:03 -72.472953 0.0378 BFGS: 268 16:01:03 -72.387498 0.0316 BFGS: 269 16:01:03 -72.159310 0.1108 BFGS: 270 16:01:03 -72.336880 0.0988 BFGS: 271 16:01:03 -72.565606 0.0444 BFGS: 272 16:01:03 -72.494484 0.0393 BFGS: 273 16:01:03 -72.266634 0.1035 BFGS: 274 16:01:03 -72.431612 0.0348 BFGS: 275 16:01:03 -72.389977 0.0318 BFGS: 276 16:01:03 -72.163296 0.1105 BFGS: 277 16:01:03 -72.339479 0.0107 BFGS: 278 16:01:03 -72.358147 0.0972 BFGS: 279 16:01:03 -72.379358 0.0952 BFGS: 280 16:01:03 -72.731435 0.0653 BFGS: 281 16:01:03 -72.593490 0.0492 BFGS: 282 16:01:03 -72.255885 0.0168 BFGS: 283 16:01:03 -72.041387 0.1227 BFGS: 284 16:01:03 -72.224918 0.0205 BFGS: 285 16:01:03 -72.259441 0.1049 BFGS: 286 16:01:03 -72.302370 0.0132 BFGS: 287 16:01:03 -72.308463 0.1004 BFGS: 288 16:01:03 -72.315606 0.0998 BFGS: 289 16:01:03 -72.703026 0.0987 BFGS: 290 16:01:03 -72.513236 0.0423 BFGS: 291 16:01:03 -72.369313 0.0296 BFGS: 292 16:01:03 -72.069477 0.1188 BFGS: 293 16:01:03 -72.308100 0.1012 BFGS: 294 16:01:03 -72.588181 0.0470 BFGS: 295 16:01:03 -72.499740 0.0787 BFGS: 296 16:01:03 -72.270561 0.0157 BFGS: 297 16:01:03 -72.206086 0.0521 BFGS: 298 16:01:03 -72.101133 0.0432 BFGS: 299 16:01:03 -71.869683 0.0474 BFGS: 300 16:01:03 -71.977433 0.1252 BFGS: 301 16:01:03 -72.148739 0.1090 BFGS: 302 16:01:03 -72.508278 0.0796 BFGS: 303 16:01:03 -72.781761 0.0595 BFGS: 304 16:01:03 -72.984529 0.0868 BFGS: 305 16:01:03 -72.876767 0.1113 BFGS: 306 16:01:03 -72.593521 0.0398 BFGS: 307 16:01:03 -72.417482 0.0682 BFGS: 308 16:01:03 -72.097824 0.0376 BFGS: 309 16:01:03 -71.865963 0.0186 BFGS: 310 16:01:03 -71.905965 0.1320 BFGS: 311 16:01:03 -71.917314 0.1265 BFGS: 312 16:01:03 -71.951600 0.1188 BFGS: 313 16:01:03 -71.996235 0.1098 BFGS: 314 16:01:03 -72.061444 0.0987 BFGS: 315 16:01:03 -72.171800 0.0445 BFGS: 316 16:01:03 -72.140745 0.0918 BFGS: 317 16:01:03 -72.150130 0.0962 BFGS: 318 16:01:03 -72.170072 0.0996 BFGS: 319 16:01:03 -72.201301 0.1018 BFGS: 320 16:01:03 -72.244382 0.1029 BFGS: 321 16:01:03 -72.300016 0.0621 BFGS: 322 16:01:03 -72.278999 0.1027 BFGS: 323 16:01:03 -72.291742 0.1024 BFGS: 324 16:01:03 -72.380542 0.0259 BFGS: 325 16:01:03 -72.358427 0.0656 BFGS: 326 16:01:03 -72.285853 0.0174 BFGS: 327 16:01:03 -72.264913 0.0158 BFGS: 328 16:01:03 -72.030476 0.1243 BFGS: 329 16:01:03 -72.230711 0.0147 BFGS: 330 16:01:03 -72.205059 0.0138 BFGS: 331 16:01:03 -72.092397 0.1162 BFGS: 332 16:01:03 -72.188728 0.1111 BFGS: 333 16:01:03 -72.339493 0.0224 BFGS: 334 16:01:03 -72.308471 0.0219 BFGS: 335 16:01:03 -72.215667 0.1070 BFGS: 336 16:01:03 -72.289227 0.0222 BFGS: 337 16:01:03 -72.275457 0.0161 BFGS: 338 16:01:03 -72.279916 0.1036 BFGS: 339 16:01:03 -72.285296 0.1028 BFGS: 340 16:01:03 -72.418089 0.0860 BFGS: 341 16:01:03 -72.655791 0.0586 BFGS: 342 16:01:03 -72.963262 0.0570 BFGS: 343 16:01:03 -72.831328 0.0467 BFGS: 344 16:01:03 -72.868558 0.0486 BFGS: 345 16:01:03 -72.925965 0.1220 BFGS: 346 16:01:03 -72.896039 0.0735 BFGS: 347 16:01:03 -72.852520 0.0639 BFGS: 348 16:01:03 -72.665634 0.0385 BFGS: 349 16:01:03 -72.417520 0.0259 BFGS: 350 16:01:03 -72.265648 0.0492 BFGS: 351 16:01:03 -71.980711 0.0138 BFGS: 352 16:01:03 -71.995587 0.1282 BFGS: 353 16:01:03 -72.005160 0.1229 BFGS: 354 16:01:03 -72.018589 0.0304 BFGS: 355 16:01:03 -72.018809 0.0306 BFGS: 356 16:01:03 -72.024060 0.1197 BFGS: 357 16:01:03 -72.032348 0.0520 BFGS: 358 16:01:03 -72.028020 0.1217 BFGS: 359 16:01:03 -72.030146 0.1224 BFGS: 360 16:01:03 -72.041152 0.0303 BFGS: 361 16:01:03 -72.034166 0.1235 BFGS: 362 16:01:03 -72.036040 0.1240 BFGS: 363 16:01:03 -72.044122 0.0257 BFGS: 364 16:01:03 -72.038311 0.1244 BFGS: 365 16:01:03 -72.039554 0.1246 BFGS: 366 16:01:03 -72.055546 0.0330 BFGS: 367 16:01:03 -72.044296 0.0267 BFGS: 368 16:01:03 -72.027263 0.1222 BFGS: 369 16:01:03 -72.035780 0.1236 BFGS: 370 16:01:03 -72.054559 0.0323 BFGS: 371 16:01:03 -72.043139 0.0241 BFGS: 372 16:01:03 -72.025289 0.1216 BFGS: 373 16:01:03 -72.035363 0.1232 BFGS: 374 16:01:03 -72.054835 0.0315 BFGS: 375 16:01:03 -72.043842 0.0230 BFGS: 376 16:01:03 -72.025453 0.1214 BFGS: 377 16:01:03 -72.036331 0.1230 BFGS: 378 16:01:03 -72.056367 0.0313 BFGS: 379 16:01:03 -72.045787 0.1241 BFGS: 380 16:01:03 -72.049487 0.0251 BFGS: 381 16:01:03 -72.047646 0.0231 BFGS: 382 16:01:03 -72.033236 0.1208 BFGS: 383 16:01:03 -72.040794 0.1223 BFGS: 384 16:01:03 -72.058573 0.0367 BFGS: 385 16:01:03 -72.047289 0.1231 BFGS: 386 16:01:03 -72.050632 0.0352 BFGS: 387 16:01:03 -72.050302 0.1228 BFGS: 388 16:01:03 -72.051732 0.1180 BFGS: 389 16:01:03 -72.052561 0.1169 BFGS: 390 16:01:03 -72.054518 0.1156 BFGS: 391 16:01:03 -72.061332 0.0265 BFGS: 392 16:01:03 -72.060468 0.1146 BFGS: 393 16:01:03 -72.063757 0.1190 BFGS: 394 16:01:03 -72.065750 0.1186 BFGS: 395 16:01:03 -72.159742 0.1055 BFGS: 396 16:01:03 -72.405453 0.0785 BFGS: 397 16:01:03 -72.741286 0.0531 BFGS: 398 16:01:03 -72.979580 0.0455 BFGS: 399 16:01:03 -73.127410 0.0390 BFGS: 400 16:01:03 -73.243478 0.0328 BFGS: 401 16:01:03 -73.344287 0.1242 BFGS: 402 16:01:03 -73.305429 0.1119 BFGS: 403 16:01:03 -73.204688 0.0933 BFGS: 404 16:01:03 -72.950792 0.0601 BFGS: 405 16:01:03 -72.606185 0.0324 BFGS: 406 16:01:03 -72.401823 0.0250 BFGS: 407 16:01:03 -72.273712 0.0191 BFGS: 408 16:01:04 -72.171864 0.0138 BFGS: 409 16:01:04 -72.081798 0.0416 BFGS: 410 16:01:04 -71.977070 0.1257 BFGS: 411 16:01:04 -72.052764 0.1180 BFGS: 412 16:01:04 -72.415734 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9669 16:02:25 -72.027984 0.1243 BFGS: 9670 16:02:25 -72.301608 0.1021 BFGS: 9671 16:02:25 -72.651954 0.0569 BFGS: 9672 16:02:25 -72.527718 0.0452 BFGS: 9673 16:02:25 -72.178584 0.1122 BFGS: 9674 16:02:25 -72.427715 0.0358 BFGS: 9675 16:02:25 -72.367359 0.0688 BFGS: 9676 16:02:25 -72.242848 0.1070 BFGS: 9677 16:02:25 -72.318495 0.1008 BFGS: 9678 16:02:25 -72.669027 0.0585 BFGS: 9679 16:02:25 -72.541464 0.0464 BFGS: 9680 16:02:25 -72.192177 0.1111 BFGS: 9681 16:02:25 -72.438896 0.0754 BFGS: 9682 16:02:25 -72.338895 0.0991 BFGS: 9683 16:02:25 -72.395527 0.0328 BFGS: 9684 16:02:25 -72.381386 0.0315 BFGS: 9685 16:02:25 -72.033633 0.1239 BFGS: 9686 16:02:25 -72.310323 0.1014 BFGS: 9687 16:02:25 -72.660794 0.0577 BFGS: 9688 16:02:25 -72.534834 0.0458 BFGS: 9689 16:02:25 -72.185593 0.1116 BFGS: 9690 16:02:25 -72.433437 0.0363 BFGS: 9691 16:02:25 -72.372400 0.0306 BFGS: 9692 16:02:25 -72.028605 0.1243 BFGS: 9693 16:02:25 -72.303748 0.1020 BFGS: 9694 16:02:25 -72.654171 0.0571 BFGS: 9695 16:02:25 -72.529499 0.0453 BFGS: 9696 16:02:25 -72.180293 0.1120 BFGS: 9697 16:02:25 -72.429143 0.0359 BFGS: 9698 16:02:25 -72.368519 0.0303 BFGS: 9699 16:02:25 -72.028457 0.1243 BFGS: 9700 16:02:25 -72.301235 0.1022 BFGS: 9701 16:02:25 -72.651650 0.0569 BFGS: 9702 16:02:25 -72.527590 0.0835 BFGS: 9703 16:02:25 -72.178262 0.1122 BFGS: 9704 16:02:25 -72.378014 0.0312 BFGS: 9705 16:02:25 -72.334518 0.0994 BFGS: 9706 16:02:25 -72.367561 0.0302 BFGS: 9707 16:02:25 -72.359783 0.0295 BFGS: 9708 16:02:25 -72.026642 0.1244 BFGS: 9709 16:02:25 -72.295294 0.1027 BFGS: 9710 16:02:25 -72.645692 0.0563 BFGS: 9711 16:02:25 -72.522663 0.0447 BFGS: 9712 16:02:25 -72.173464 0.1126 BFGS: 9713 16:02:25 -72.423757 0.0740 BFGS: 9714 16:02:25 -72.324156 0.1003 BFGS: 9715 16:02:25 -72.381400 0.0701 BFGS: 9716 16:02:25 -72.357630 0.0293 BFGS: 9717 16:02:25 -72.340894 0.0989 BFGS: 9718 16:02:25 -72.353732 0.0289 BFGS: 9719 16:02:25 -72.351039 0.0981 BFGS: 9720 16:02:25 -72.353052 0.0289 BFGS: 9721 16:02:25 -72.352813 0.0979 BFGS: 9722 16:02:25 -72.352933 0.0288 BFGS: 9723 16:02:25 -72.352841 0.0288 BFGS: 9724 16:02:25 -72.026135 0.0364 BFGS: 9725 16:02:25 -72.204501 0.1100 BFGS: 9726 16:02:25 -72.467939 0.0395 BFGS: 9727 16:02:25 -72.398368 0.0330 BFGS: 9728 16:02:25 -72.048018 0.1226 BFGS: 9729 16:02:25 -72.323519 0.1003 BFGS: 9730 16:02:25 -72.676588 0.0590 BFGS: 9731 16:02:25 -72.547262 0.0853 BFGS: 9732 16:02:25 -72.195450 0.0228 BFGS: 9733 16:02:25 -72.267863 0.1049 BFGS: 9734 16:02:25 -72.359672 0.0295 BFGS: 9735 16:02:25 -72.339645 0.0990 BFGS: 9736 16:02:25 -72.355002 0.0290 BFGS: 9737 16:02:25 -72.351836 0.0101 BFGS: 9738 16:02:25 -72.352744 0.0100 BFGS: 9739 16:02:25 -72.479867 0.0406 BFGS: 9740 16:02:25 -72.377576 0.0311 BFGS: 9741 16:02:26 -72.027742 0.1242 BFGS: 9742 16:02:26 -72.306863 0.1017 BFGS: 9743 16:02:26 -72.659454 0.0574 BFGS: 9744 16:02:26 -72.533385 0.0456 BFGS: 9745 16:02:26 -72.182034 0.1118 BFGS: 9746 16:02:26 -72.431894 0.0361 BFGS: 9747 16:02:26 -72.370682 0.0305 BFGS: 9748 16:02:26 -72.026185 0.1244 BFGS: 9749 16:02:26 -72.302196 0.1021 BFGS: 9750 16:02:26 -72.654756 0.0570 BFGS: 9751 16:02:26 -72.529607 0.0452 BFGS: 9752 16:02:26 -72.178383 0.0242 BFGS: 9753 16:02:26 -72.298862 0.1023 BFGS: 9754 16:02:26 -72.455534 0.0383 BFGS: 9755 16:02:26 -72.413051 0.0730 BFGS: 9756 16:02:26 -72.324384 0.1003 BFGS: 9757 16:02:26 -72.375494 0.0309 BFGS: 9758 16:02:26 -72.363486 0.0685 BFGS: 9759 16:02:26 -72.341558 0.0989 BFGS: 9760 16:02:26 -72.354311 0.0290 BFGS: 9761 16:02:26 -72.351739 0.0101 BFGS: 9762 16:02:26 -72.352390 0.0980 BFGS: 9763 16:02:26 -72.353073 0.0675 BFGS: 9764 16:02:26 -72.352890 0.0979 BFGS: 9765 16:02:26 -72.352809 0.0288 BFGS: 9766 16:02:26 -72.353047 0.0979 BFGS: 9767 16:02:26 -72.353083 0.0979 BFGS: 9768 16:02:26 -72.702649 0.0618 BFGS: 9769 16:02:26 -72.568769 0.0491 BFGS: 9770 16:02:26 -72.220507 0.1088 BFGS: 9771 16:02:26 -72.460978 0.0389 BFGS: 9772 16:02:26 -72.397603 0.0330 BFGS: 9773 16:02:26 -72.050983 0.1225 BFGS: 9774 16:02:26 -72.323612 0.1003 BFGS: 9775 16:02:26 -72.672896 0.0590 BFGS: 9776 16:02:26 -72.544927 0.0852 BFGS: 9777 16:02:26 -72.196758 0.1107 BFGS: 9778 16:02:26 -72.393281 0.0712 BFGS: 9779 16:02:26 -72.316215 0.0130 BFGS: 9780 16:02:26 -72.327983 0.0121 BFGS: 9781 16:02:26 -72.479874 0.0407 BFGS: 9782 16:02:26 -72.362202 0.0297 BFGS: 9783 16:02:26 -72.030820 0.1242 BFGS: 9784 16:02:26 -72.297589 0.1025 BFGS: 9785 16:02:26 -72.646607 0.0565 BFGS: 9786 16:02:26 -72.523638 0.0448 BFGS: 9787 16:02:26 -72.175816 0.1125 BFGS: 9788 16:02:26 -72.424669 0.0355 BFGS: 9789 16:02:26 -72.364688 0.0299 BFGS: 9790 16:02:26 -72.029956 0.0363 BFGS: 9791 16:02:26 -72.209634 0.1097 BFGS: 9792 16:02:26 -72.475158 0.0403 BFGS: 9793 16:02:26 -72.403897 0.0336 BFGS: 9794 16:02:26 -72.057295 0.0341 BFGS: 9795 16:02:26 -72.228432 0.1082 BFGS: 9796 16:02:26 -72.475721 0.0403 BFGS: 9797 16:02:26 -72.408644 0.0340 BFGS: 9798 16:02:26 -72.061985 0.0337 BFGS: 9799 16:02:26 -72.231136 0.1079 BFGS: 9800 16:02:26 -72.474619 0.0402 BFGS: 9801 16:02:26 -72.408602 0.0340 BFGS: 9802 16:02:26 -72.061820 0.1217 BFGS: 9803 16:02:26 -72.332442 0.0996 BFGS: 9804 16:02:26 -72.681866 0.0598 BFGS: 9805 16:02:26 -72.552021 0.0475 BFGS: 9806 16:02:26 -72.203863 0.1102 BFGS: 9807 16:02:26 -72.447498 0.0377 BFGS: 9808 16:02:26 -72.385332 0.0319 BFGS: 9809 16:02:26 -72.038768 0.1235 BFGS: 9810 16:02:26 -72.313740 0.1012 BFGS: 9811 16:02:26 -72.663115 0.0962 BFGS: 9812 16:02:26 -72.493150 0.0419 BFGS: 9813 16:02:26 -72.362347 0.0297 BFGS: 9814 16:02:26 -72.031064 0.0362 BFGS: 9815 16:02:26 -72.209262 0.1097 BFGS: 9816 16:02:26 -72.472357 0.0785 BFGS: 9817 16:02:26 -72.362208 0.0297 BFGS: 9818 16:02:26 -72.294925 0.1027 BFGS: 9819 16:02:26 -72.347276 0.0984 BFGS: 9820 16:02:26 -72.696900 0.0613 BFGS: 9821 16:02:26 -72.564125 0.0486 BFGS: 9822 16:02:26 -72.215904 0.0213 BFGS: 9823 16:02:26 -72.320343 0.1006 BFGS: 9824 16:02:26 -72.451967 0.0381 BFGS: 9825 16:02:26 -72.416019 0.0733 BFGS: 9826 16:02:26 -72.341794 0.0988 BFGS: 9827 16:02:26 -72.384233 0.0318 BFGS: 9828 16:02:26 -72.373849 0.0308 BFGS: 9829 16:02:26 -72.029461 0.0363 BFGS: 9830 16:02:26 -72.212086 0.1095 BFGS: 9831 16:02:26 -72.482327 0.0409 BFGS: 9832 16:02:26 -72.408863 0.0340 BFGS: 9833 16:02:26 -72.061949 0.1217 BFGS: 9834 16:02:26 -72.332631 0.0996 BFGS: 9835 16:02:26 -72.682189 0.0599 BFGS: 9836 16:02:26 -72.552386 0.0859 BFGS: 9837 16:02:26 -72.203967 0.1102 BFGS: 9838 16:02:26 -72.399414 0.0332 BFGS: 9839 16:02:26 -72.353949 0.0289 BFGS: 9840 16:02:26 -72.028862 0.1243 BFGS: 9841 16:02:26 -72.291899 0.1030 BFGS: 9842 16:02:26 -72.641206 0.0942 BFGS: 9843 16:02:26 -72.474567 0.0402 BFGS: 9844 16:02:26 -72.351066 0.0981 BFGS: 9845 16:02:26 -72.438816 0.0368 BFGS: 9846 16:02:26 -72.414887 0.0346 BFGS: 9847 16:02:26 -72.067891 0.1212 BFGS: 9848 16:02:26 -72.337470 0.0992 BFGS: 9849 16:02:26 -72.687103 0.0603 BFGS: 9850 16:02:26 -72.556342 0.0862 BFGS: 9851 16:02:26 -72.207858 0.1098 BFGS: 9852 16:02:26 -72.402755 0.0335 BFGS: 9853 16:02:26 -72.357012 0.0292 BFGS: 9854 16:02:26 -72.028960 0.1243 BFGS: 9855 16:02:27 -72.294023 0.0149 BFGS: 9856 16:02:27 -72.329504 0.0999 BFGS: 9857 16:02:27 -72.370909 0.0305 BFGS: 9858 16:02:27 -72.361137 0.0296 BFGS: 9859 16:02:27 -72.028354 0.1244 BFGS: 9860 16:02:27 -72.296495 0.1026 BFGS: 9861 16:02:27 -72.645841 0.0564 BFGS: 9862 16:02:27 -72.522974 0.0447 BFGS: 9863 16:02:27 -72.174823 0.1125 BFGS: 9864 16:02:27 -72.424084 0.0355 BFGS: 9865 16:02:27 -72.364113 0.0299 BFGS: 9866 16:02:27 -72.029478 0.1243 BFGS: 9867 16:02:27 -72.298606 0.1024 BFGS: 9868 16:02:27 -72.647992 0.0566 BFGS: 9869 16:02:27 -72.524704 0.0449 BFGS: 9870 16:02:27 -72.176619 0.0244 BFGS: 9871 16:02:27 -72.297440 0.0146 BFGS: 9872 16:02:27 -72.481993 0.0793 BFGS: 9873 16:02:27 -72.325634 0.0123 BFGS: 9874 16:02:27 -72.346214 0.0985 BFGS: 9875 16:02:27 -72.369635 0.0690 BFGS: 9876 16:02:27 -72.359785 0.0295 BFGS: 9877 16:02:27 -72.352646 0.0675 BFGS: 9878 16:02:27 -72.339919 0.0990 BFGS: 9879 16:02:27 -72.347575 0.0984 BFGS: 9880 16:02:27 -72.697887 0.0994 BFGS: 9881 16:02:27 -72.522365 0.0447 BFGS: 9882 16:02:27 -72.380092 0.0314 BFGS: 9883 16:02:27 -72.032976 0.1240 BFGS: 9884 16:02:27 -72.309423 0.1015 BFGS: 9885 16:02:27 -72.659250 0.0576 BFGS: 9886 16:02:27 -72.533839 0.0841 BFGS: 9887 16:02:27 -72.185108 0.1117 BFGS: 9888 16:02:27 -72.383545 0.0317 BFGS: 9889 16:02:27 -72.339656 0.0990 BFGS: 9890 16:02:27 -72.372964 0.0693 BFGS: 9891 16:02:27 -72.359167 0.0681 BFGS: 9892 16:02:27 -72.012087 0.1256 BFGS: 9893 16:02:27 -72.235922 0.1075 BFGS: 9894 16:02:27 -72.585065 0.0506 BFGS: 9895 16:02:27 -72.473981 0.0401 BFGS: 9896 16:02:27 -72.126022 0.0285 BFGS: 9897 16:02:27 -72.268033 0.1049 BFGS: 9898 16:02:27 -72.461439 0.0389 BFGS: 9899 16:02:27 -72.409150 0.0341 BFGS: 9900 16:02:27 -72.061691 0.1217 BFGS: 9901 16:02:27 -72.332768 0.0996 BFGS: 9902 16:02:27 -72.682878 0.0599 BFGS: 9903 16:02:27 -72.552736 0.0475 BFGS: 9904 16:02:27 -72.203897 0.1102 BFGS: 9905 16:02:27 -72.447967 0.0377 BFGS: 9906 16:02:27 -72.385660 0.0319 BFGS: 9907 16:02:27 -72.038422 0.1235 BFGS: 9908 16:02:27 -72.313889 0.1011 BFGS: 9909 16:02:27 -72.663830 0.0581 BFGS: 9910 16:02:27 -72.537396 0.0461 BFGS: 9911 16:02:27 -72.188686 0.1114 BFGS: 9912 16:02:27 -72.435620 0.0365 BFGS: 9913 16:02:27 -72.374471 0.0308 BFGS: 9914 16:02:27 -72.029449 0.1242 BFGS: 9915 16:02:27 -72.305251 0.1019 BFGS: 9916 16:02:27 -72.655125 0.0572 BFGS: 9917 16:02:27 -72.530508 0.0838 BFGS: 9918 16:02:27 -72.181722 0.1120 BFGS: 9919 16:02:27 -72.380698 0.0314 BFGS: 9920 16:02:27 -72.337048 0.0992 BFGS: 9921 16:02:27 -72.370134 0.0304 BFGS: 9922 16:02:27 -72.362415 0.0684 BFGS: 9923 16:02:27 -72.348457 0.0983 BFGS: 9924 16:02:27 -72.356494 0.0292 BFGS: 9925 16:02:27 -72.354585 0.0290 BFGS: 9926 16:02:27 -72.026886 0.1244 BFGS: 9927 16:02:27 -72.291981 0.1029 BFGS: 9928 16:02:27 -72.641998 0.0560 BFGS: 9929 16:02:27 -72.519890 0.0828 BFGS: 9930 16:02:27 -72.170936 0.1128 BFGS: 9931 16:02:27 -72.371617 0.0306 BFGS: 9932 16:02:27 -72.328839 0.0120 BFGS: 9933 16:02:27 -72.340740 0.0989 BFGS: 9934 16:02:27 -72.354096 0.0289 BFGS: 9935 16:02:27 -72.350999 0.0287 BFGS: 9936 16:02:27 -72.026995 0.1244 BFGS: 9937 16:02:27 -72.289646 0.1031 BFGS: 9938 16:02:27 -72.639854 0.0557 BFGS: 9939 16:02:27 -72.518006 0.0442 BFGS: 9940 16:02:27 -72.168983 0.1130 BFGS: 9941 16:02:27 -72.419933 0.0351 BFGS: 9942 16:02:27 -72.360235 0.0295 BFGS: 9943 16:02:27 -72.028243 0.1243 BFGS: 9944 16:02:27 -72.295874 0.1026 BFGS: 9945 16:02:27 -72.646165 0.0563 BFGS: 9946 16:02:27 -72.523208 0.0831 BFGS: 9947 16:02:27 -72.173992 0.1126 BFGS: 9948 16:02:27 -72.374345 0.0308 BFGS: 9949 16:02:27 -72.331192 0.0997 BFGS: 9950 16:02:27 -72.364080 0.0299 BFGS: 9951 16:02:27 -72.356416 0.0292 BFGS: 9952 16:02:27 -72.026830 0.0365 BFGS: 9953 16:02:27 -72.206147 0.1100 BFGS: 9954 16:02:27 -72.471374 0.0399 BFGS: 9955 16:02:27 -72.400819 0.0333 BFGS: 9956 16:02:27 -72.052853 0.1223 BFGS: 9957 16:02:27 -72.326077 0.0122 BFGS: 9958 16:02:27 -72.355860 0.0291 BFGS: 9959 16:02:27 -72.334760 0.0994 BFGS: 9960 16:02:27 -72.351003 0.0287 BFGS: 9961 16:02:27 -72.347576 0.0984 BFGS: 9962 16:02:27 -72.350448 0.0981 BFGS: 9963 16:02:27 -72.701324 0.0616 BFGS: 9964 16:02:27 -72.567503 0.0489 BFGS: 9965 16:02:27 -72.217936 0.1090 BFGS: 9966 16:02:27 -72.459752 0.0388 BFGS: 9967 16:02:27 -72.396291 0.0329 BFGS: 9968 16:02:27 -72.048371 0.1227 BFGS: 9969 16:02:27 -72.322439 0.0125 BFGS: 9970 16:02:27 -72.353014 0.0288 BFGS: 9971 16:02:27 -72.331560 0.0997 BFGS: 9972 16:02:27 -72.348404 0.0983 BFGS: 9973 16:02:27 -72.699270 0.0614 BFGS: 9974 16:02:27 -72.565849 0.0487 BFGS: 9975 16:02:27 -72.216289 0.1091 BFGS: 9976 16:02:27 -72.458420 0.0386 BFGS: 9977 16:02:27 -72.395078 0.0327 BFGS: 9978 16:02:27 -72.047161 0.1228 BFGS: 9979 16:02:27 -72.321463 0.0126 BFGS: 9980 16:02:27 -72.352254 0.0288 BFGS: 9981 16:02:27 -72.330705 0.0998 BFGS: 9982 16:02:27 -72.347633 0.0984 BFGS: 9983 16:02:27 -72.698501 0.0613 BFGS: 9984 16:02:27 -72.565229 0.0487 BFGS: 9985 16:02:27 -72.215666 0.1092 BFGS: 9986 16:02:27 -72.457922 0.0386 BFGS: 9987 16:02:27 -72.394624 0.0327 BFGS: 9988 16:02:27 -72.046809 0.0349 BFGS: 9989 16:02:27 -72.222820 0.0207 BFGS: 9990 16:02:27 -72.485319 0.0412 BFGS: 9991 16:02:27 -72.309202 0.1015 BFGS: 9992 16:02:27 -72.434715 0.0364 BFGS: 9993 16:02:27 -72.401712 0.0719 BFGS: 9994 16:02:27 -72.335290 0.0994 BFGS: 9995 16:02:27 -72.373619 0.0307 BFGS: 9996 16:02:27 -72.364486 0.0299 BFGS: 9997 16:02:27 -72.027538 0.1244 BFGS: 9998 16:02:27 -72.298513 0.1024 BFGS: 9999 16:02:27 -72.648948 0.0566 BFGS: 10000 16:02:27 -72.525428 0.0833 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3703644238734515e-05 eV/Angstrom Maximum stress component: 0.0008018369435003279 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Ca', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.92805283e-01] [6.66666663e-01 3.33333337e-01 4.07194717e-01] [9.99999997e-01 3.33333332e-09 0.00000000e+00] [3.33333330e-01 6.66666670e-01 1.86964931e-01] [6.66666663e-01 3.33333337e-01 8.13035069e-01]] cellpar = Cell([[6.359935121925059, -1.1141547665332234e-15, 2.3781665752339093e-34], [-3.1799675609625293, 5.507865382007981, 3.200829609528455e-34], [1.0680950970751271e-35, 8.363515361630702e-34, 22.67926315513139]]) forces = [[ 3.36692162e-22 -1.94389310e-22 -4.37036442e-05] [-3.36692162e-22 1.94389310e-22 4.37036442e-05] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68346081e-22 -1.94389310e-22 2.27238299e-05] [-5.61153603e-23 8.99248200e-39 -2.27238299e-05]] stress = [-8.01836944e-04 -8.01836944e-04 -7.34263170e-04 7.69730472e-38 2.39820538e-38 9.46125330e-20] energy per atom = -14.505085599782337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0