element(s): ['Al', 'Ca'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0144'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.0144, 0, 0], [0, 8.0144, 0], [0, 0, 8.0144]] ========================================= Step Time Energy fmax BFGS: 0 16:09:42 -454.171085 16.8836 BFGS: 1 16:09:42 -453.228271 16.7328 BFGS: 2 16:09:42 -452.288980 16.5836 BFGS: 3 16:09:43 -451.353611 16.4360 BFGS: 4 16:09:43 -450.422132 16.2900 BFGS: 5 16:09:43 -449.494538 16.1455 BFGS: 6 16:09:43 -448.570745 16.0025 BFGS: 7 16:09:43 -447.650812 15.8610 BFGS: 8 16:09:43 -446.734471 15.7209 BFGS: 9 16:09:43 -445.821732 15.5824 BFGS: 10 16:09:43 -444.914330 15.4447 BFGS: 11 16:09:43 -444.009034 15.3091 BFGS: 12 16:09:43 -443.107533 15.1748 BFGS: 13 16:09:43 -442.209580 15.0419 BFGS: 14 16:09:43 -441.315006 14.9104 BFGS: 15 16:09:43 -440.424161 14.7803 BFGS: 16 16:09:43 -439.537017 14.6515 BFGS: 17 16:09:43 -438.653363 14.5240 BFGS: 18 16:09:43 -437.773258 14.3978 BFGS: 19 16:09:43 -436.896529 14.2729 BFGS: 20 16:09:43 -436.023345 14.1493 BFGS: 21 16:09:43 -435.153731 14.0269 BFGS: 22 16:09:43 -434.287653 13.9058 BFGS: 23 16:09:43 -433.425652 13.7856 BFGS: 24 16:09:43 -432.566226 13.6670 BFGS: 25 16:09:43 -431.710234 13.5495 BFGS: 26 16:09:44 -430.857637 13.4332 BFGS: 27 16:09:44 -430.008133 13.3181 BFGS: 28 16:09:44 -429.162076 13.2042 BFGS: 29 16:09:44 -428.319450 13.0914 BFGS: 30 16:09:44 -427.480162 12.9797 BFGS: 31 16:09:44 -426.644692 12.8689 BFGS: 32 16:09:44 -425.811856 12.7594 BFGS: 33 16:09:44 -424.982319 12.6510 BFGS: 34 16:09:44 -424.155761 12.5438 BFGS: 35 16:09:44 -423.332440 12.4375 BFGS: 36 16:09:44 -422.512453 12.3324 BFGS: 37 16:09:44 -421.695605 12.2282 BFGS: 38 16:09:44 -420.881756 12.1251 BFGS: 39 16:09:44 -420.071207 12.0230 BFGS: 40 16:09:44 -419.263745 11.9219 BFGS: 41 16:09:44 -418.459198 11.8218 BFGS: 42 16:09:44 -417.657784 11.7227 BFGS: 43 16:09:44 -416.859647 11.6245 BFGS: 44 16:09:44 -416.064314 11.5273 BFGS: 45 16:09:44 -415.272071 11.4311 BFGS: 46 16:09:44 -414.482906 11.3358 BFGS: 47 16:09:44 -413.696563 11.2414 BFGS: 48 16:09:45 -412.913344 11.1479 BFGS: 49 16:09:45 -412.133096 11.0553 BFGS: 50 16:09:45 -411.355591 10.9636 BFGS: 51 16:09:45 -410.581207 10.8728 BFGS: 52 16:09:45 -409.809676 10.7828 BFGS: 53 16:09:45 -409.040937 10.6938 BFGS: 54 16:09:45 -408.275287 10.6055 BFGS: 55 16:09:45 -407.512238 10.5182 BFGS: 56 16:09:45 -406.752230 10.4316 BFGS: 57 16:09:45 -405.994967 10.3459 BFGS: 58 16:09:45 -405.240447 10.2610 BFGS: 59 16:09:45 -404.488932 10.1769 BFGS: 60 16:09:45 -403.739942 10.0936 BFGS: 61 16:09:45 -402.993840 10.0110 BFGS: 62 16:09:45 -402.250536 9.9293 BFGS: 63 16:09:45 -401.509828 9.8483 BFGS: 64 16:09:45 -400.772056 9.7681 BFGS: 65 16:09:45 -400.036726 9.6886 BFGS: 66 16:09:45 -399.304261 9.6099 BFGS: 67 16:09:45 -398.574355 9.5319 BFGS: 68 16:09:45 -397.847194 9.4547 BFGS: 69 16:09:46 -397.122621 9.3781 BFGS: 70 16:09:46 -396.400945 9.3022 BFGS: 71 16:09:46 -395.681739 9.2271 BFGS: 72 16:09:46 -394.964900 9.1527 BFGS: 73 16:09:46 -394.250936 9.0789 BFGS: 74 16:09:46 -393.540933 9.0054 BFGS: 75 16:09:46 -392.830712 8.0856 BFGS: 76 16:09:46 -392.124234 8.0166 BFGS: 77 16:09:46 -391.420376 7.9482 BFGS: 78 16:09:46 -390.718906 7.8805 BFGS: 79 16:09:46 -390.020062 7.8134 BFGS: 80 16:09:46 -389.323609 7.7470 BFGS: 81 16:09:46 -388.630876 8.5125 BFGS: 82 16:09:46 -387.938254 7.6160 BFGS: 83 16:09:46 -387.249384 7.5514 BFGS: 84 16:09:47 -386.562764 7.4874 BFGS: 85 16:09:47 -385.879606 7.4237 BFGS: 86 16:09:47 -385.197748 7.3610 BFGS: 87 16:09:47 -384.518520 7.2988 BFGS: 88 16:09:47 -383.841446 7.2372 BFGS: 89 16:09:47 -383.166979 7.1761 BFGS: 90 16:09:47 -382.494699 7.1156 BFGS: 91 16:09:47 -381.824942 7.0557 BFGS: 92 16:09:47 -381.157410 6.9964 BFGS: 93 16:09:47 -380.492276 6.9376 BFGS: 94 16:09:47 -379.829445 6.8793 BFGS: 95 16:09:47 -379.170358 7.6158 BFGS: 96 16:09:47 -378.510694 6.7644 BFGS: 97 16:09:47 -377.854662 6.7077 BFGS: 98 16:09:47 -377.200906 6.6516 BFGS: 99 16:09:47 -376.549515 6.5959 BFGS: 100 16:09:47 -375.900246 6.5408 BFGS: 101 16:09:48 -375.253249 6.4862 BFGS: 102 16:09:48 -374.608469 6.4321 BFGS: 103 16:09:48 -373.966080 6.3785 BFGS: 104 16:09:48 -373.325734 6.3253 BFGS: 105 16:09:48 -372.687510 6.2727 BFGS: 106 16:09:48 -372.051554 6.2205 BFGS: 107 16:09:48 -371.417734 6.1688 BFGS: 108 16:09:48 -370.786214 6.1176 BFGS: 109 16:09:48 -370.156729 6.0668 BFGS: 110 16:09:48 -369.529283 6.0165 BFGS: 111 16:09:48 -368.904979 6.7197 BFGS: 112 16:09:48 -368.280881 5.9172 BFGS: 113 16:09:48 -367.659918 5.8683 BFGS: 114 16:09:48 -367.041091 5.8198 BFGS: 115 16:09:48 -366.424121 5.7717 BFGS: 116 16:09:48 -365.809309 5.7240 BFGS: 117 16:09:48 -365.197371 6.4147 BFGS: 118 16:09:48 -364.585901 5.6300 BFGS: 119 16:09:48 -363.977749 5.5835 BFGS: 120 16:09:48 -363.371183 5.5375 BFGS: 121 16:09:48 -362.767704 6.2197 BFGS: 122 16:09:48 -362.163863 5.4468 BFGS: 123 16:09:48 -361.564459 6.1249 BFGS: 124 16:09:48 -360.964629 5.3577 BFGS: 125 16:09:48 -360.368026 5.3137 BFGS: 126 16:09:48 -359.774554 5.9855 BFGS: 127 16:09:49 -359.180704 5.2269 BFGS: 128 16:09:49 -358.589901 5.1841 BFGS: 129 16:09:49 -358.002110 5.8497 BFGS: 130 16:09:49 -357.414204 5.0996 BFGS: 131 16:09:49 -356.829218 5.0579 BFGS: 132 16:09:49 -356.247117 5.7173 BFGS: 133 16:09:49 -355.665099 4.9756 BFGS: 134 16:09:49 -355.085867 4.9350 BFGS: 135 16:09:49 -354.508457 4.8948 BFGS: 136 16:09:49 -353.932945 4.8549 BFGS: 137 16:09:49 -353.359330 4.8153 BFGS: 138 16:09:49 -352.787519 4.7761 BFGS: 139 16:09:49 -352.217587 4.7372 BFGS: 140 16:09:49 -351.649514 4.6987 BFGS: 141 16:09:49 -351.083293 4.6605 BFGS: 142 16:09:49 -350.518862 4.6226 BFGS: 143 16:09:49 -349.956220 4.5851 BFGS: 144 16:09:49 -349.397000 4.5474 BFGS: 145 16:09:49 -348.837914 4.5106 BFGS: 146 16:09:49 -348.280636 4.4740 BFGS: 147 16:09:49 -347.725071 4.4377 BFGS: 148 16:09:49 -347.171283 4.4018 BFGS: 149 16:09:49 -346.619308 4.3662 BFGS: 150 16:09:49 -346.069108 4.3308 BFGS: 151 16:09:49 -345.520661 4.2958 BFGS: 152 16:09:49 -344.973869 4.2611 BFGS: 153 16:09:49 -344.431459 4.9236 BFGS: 154 16:09:49 -343.885554 4.1925 BFGS: 155 16:09:49 -343.343973 4.1586 BFGS: 156 16:09:49 -342.804139 4.1251 BFGS: 157 16:09:49 -342.265966 4.0918 BFGS: 158 16:09:49 -341.729457 4.0588 BFGS: 159 16:09:49 -341.194670 4.0261 BFGS: 160 16:09:49 -340.661509 3.9936 BFGS: 161 16:09:49 -340.131745 3.9610 BFGS: 162 16:09:49 -339.601851 3.9291 BFGS: 163 16:09:50 -339.073639 3.8975 BFGS: 164 16:09:50 -338.547057 3.8662 BFGS: 165 16:09:50 -338.022104 3.8351 BFGS: 166 16:09:50 -337.498773 3.8042 BFGS: 167 16:09:50 -336.977046 3.7737 BFGS: 168 16:09:50 -336.456953 3.7433 BFGS: 169 16:09:50 -335.938461 3.7133 BFGS: 170 16:09:50 -335.421586 3.6835 BFGS: 171 16:09:50 -334.906301 3.6539 BFGS: 172 16:09:50 -334.392600 3.6246 BFGS: 173 16:09:50 -333.880459 3.5955 BFGS: 174 16:09:50 -333.369887 3.5667 BFGS: 175 16:09:50 -332.860866 3.5381 BFGS: 176 16:09:50 -332.353402 3.5097 BFGS: 177 16:09:50 -331.847495 3.4816 BFGS: 178 16:09:50 -331.343113 3.4537 BFGS: 179 16:09:50 -330.840270 3.4260 BFGS: 180 16:09:50 -330.338963 3.3986 BFGS: 181 16:09:50 -329.839179 3.3714 BFGS: 182 16:09:50 -329.340908 3.3444 BFGS: 183 16:09:50 -328.844127 3.3176 BFGS: 184 16:09:50 -328.348849 3.2911 BFGS: 185 16:09:50 -327.855042 3.2647 BFGS: 186 16:09:50 -327.362729 3.2386 BFGS: 187 16:09:50 -326.871886 3.2127 BFGS: 188 16:09:50 -326.382525 3.1870 BFGS: 189 16:09:50 -325.894627 3.1615 BFGS: 190 16:09:50 -325.408178 3.1363 BFGS: 191 16:09:50 -324.923189 3.1112 BFGS: 192 16:09:50 -324.439637 3.0863 BFGS: 193 16:09:50 -323.957520 3.0617 BFGS: 194 16:09:50 -323.476863 3.0372 BFGS: 195 16:09:51 -322.997603 3.0129 BFGS: 196 16:09:51 -322.519777 2.9889 BFGS: 197 16:09:51 -322.043362 2.9650 BFGS: 198 16:09:51 -321.568263 2.9413 BFGS: 199 16:09:51 -321.094725 2.9178 BFGS: 200 16:09:51 -320.622452 2.8945 BFGS: 201 16:09:51 -320.151662 2.8714 BFGS: 202 16:09:51 -319.682170 2.8485 BFGS: 203 16:09:51 -319.214103 2.8257 BFGS: 204 16:09:51 -318.747373 2.8032 BFGS: 205 16:09:52 -318.282035 2.7808 BFGS: 206 16:09:52 -317.818042 2.7586 BFGS: 207 16:09:52 -317.355415 2.7365 BFGS: 208 16:09:52 -316.894172 2.7147 BFGS: 209 16:09:52 -316.434191 2.6930 BFGS: 210 16:09:52 -315.975650 2.6715 BFGS: 211 16:09:52 -315.518279 2.6501 BFGS: 212 16:09:52 -315.062414 2.6290 BFGS: 213 16:09:53 -314.607633 2.6080 BFGS: 214 16:09:53 -314.154375 2.5871 BFGS: 215 16:09:53 -313.702282 2.5665 BFGS: 216 16:09:53 -313.251588 2.5460 BFGS: 217 16:09:53 -312.802147 2.5256 BFGS: 218 16:09:53 -312.354003 2.5054 BFGS: 219 16:09:53 -311.907148 2.4854 BFGS: 220 16:09:53 -311.461492 2.4655 BFGS: 221 16:09:53 -311.017270 2.4458 BFGS: 222 16:09:53 -310.574117 2.4263 BFGS: 223 16:09:53 -310.132390 2.4069 BFGS: 224 16:09:53 -309.691821 2.3876 BFGS: 225 16:09:53 -309.252533 2.3685 BFGS: 226 16:09:54 -308.814499 2.3495 BFGS: 227 16:09:54 -308.377661 2.3307 BFGS: 228 16:09:54 -307.942165 2.3121 BFGS: 229 16:09:54 -307.507750 2.2936 BFGS: 230 16:09:54 -307.074695 2.2752 BFGS: 231 16:09:54 -306.642775 2.2570 BFGS: 232 16:09:54 -306.212061 2.2389 BFGS: 233 16:09:54 -305.782614 2.2209 BFGS: 234 16:09:54 -305.354293 2.2031 BFGS: 235 16:09:54 -304.927305 2.1855 BFGS: 236 16:09:54 -304.501379 2.1679 BFGS: 237 16:09:54 -304.076677 2.1505 BFGS: 238 16:09:54 -303.653190 2.1333 BFGS: 239 16:09:55 -303.230807 2.1161 BFGS: 240 16:09:55 -302.809723 2.0991 BFGS: 241 16:09:55 -302.389697 2.0823 BFGS: 242 16:09:55 -301.970843 2.0655 BFGS: 243 16:09:55 -301.553523 2.0488 BFGS: 244 16:09:55 -301.136946 2.0324 BFGS: 245 16:09:55 -300.721638 2.0160 BFGS: 246 16:09:55 -300.307381 1.9998 BFGS: 247 16:09:55 -299.894270 1.9837 BFGS: 248 16:09:55 -299.482376 1.9677 BFGS: 249 16:09:55 -299.071501 1.9518 BFGS: 250 16:09:55 -298.661830 1.9361 BFGS: 251 16:09:55 -298.254236 1.9202 BFGS: 252 16:09:56 -297.846707 1.9047 BFGS: 253 16:09:56 -297.440380 1.8894 BFGS: 254 16:09:56 -297.035111 1.8741 BFGS: 255 16:09:56 -296.630921 1.8590 BFGS: 256 16:09:56 -296.227907 1.8439 BFGS: 257 16:09:56 -295.825898 1.8290 BFGS: 258 16:09:56 -295.425033 1.8142 BFGS: 259 16:09:56 -295.025282 1.7995 BFGS: 260 16:09:56 -294.626511 1.7849 BFGS: 261 16:09:56 -294.228895 1.7704 BFGS: 262 16:09:56 -293.832381 1.7561 BFGS: 263 16:09:56 -293.436820 1.7418 BFGS: 264 16:09:56 -293.042420 1.7276 BFGS: 265 16:09:56 -292.649089 1.7136 BFGS: 266 16:09:56 -292.256714 1.6997 BFGS: 267 16:09:57 -291.865465 1.6858 BFGS: 268 16:09:57 -291.475279 1.6721 BFGS: 269 16:09:57 -291.086068 1.6584 BFGS: 270 16:09:57 -290.697936 1.6449 BFGS: 271 16:09:57 -290.310878 1.6315 BFGS: 272 16:09:57 -289.924772 1.6182 BFGS: 273 16:09:57 -289.539717 1.6049 BFGS: 274 16:09:57 -289.155737 1.5918 BFGS: 275 16:09:57 -288.772697 1.5788 BFGS: 276 16:09:57 -288.390701 1.5658 BFGS: 277 16:09:57 -288.009763 1.5530 BFGS: 278 16:09:57 -287.631468 1.5399 BFGS: 279 16:09:57 -287.252434 1.5272 BFGS: 280 16:09:57 -286.874446 1.5147 BFGS: 281 16:09:57 -286.497418 1.5022 BFGS: 282 16:09:57 -286.121348 1.4898 BFGS: 283 16:09:57 -285.746327 1.4776 BFGS: 284 16:09:57 -285.372289 1.4654 BFGS: 285 16:09:57 -284.999161 1.4533 BFGS: 286 16:09:57 -284.627058 1.4413 BFGS: 287 16:09:57 -284.255989 1.4294 BFGS: 288 16:09:57 -283.885756 1.4175 BFGS: 289 16:09:57 -283.516539 1.4058 BFGS: 290 16:09:57 -283.148328 1.3941 BFGS: 291 16:09:58 -282.781034 1.3825 BFGS: 292 16:09:58 -282.414674 1.3710 BFGS: 293 16:09:58 -282.049288 1.3596 BFGS: 294 16:09:58 -281.684881 1.3483 BFGS: 295 16:09:58 -281.321357 1.3371 BFGS: 296 16:09:58 -280.958775 1.3259 BFGS: 297 16:09:58 -280.597165 1.3148 BFGS: 298 16:09:58 -280.236501 1.3038 BFGS: 299 16:09:58 -279.876678 1.2929 BFGS: 300 16:09:58 -279.517832 1.2821 BFGS: 301 16:09:58 -279.159920 1.2713 BFGS: 302 16:09:58 -278.802914 1.2606 BFGS: 303 16:09:58 -278.446795 1.2500 BFGS: 304 16:09:58 -278.091589 1.2395 BFGS: 305 16:09:58 -277.737323 1.2290 BFGS: 306 16:09:58 -277.383948 1.2186 BFGS: 307 16:09:58 -277.031445 1.2083 BFGS: 308 16:09:58 -276.679854 1.1981 BFGS: 309 16:09:58 -276.329159 1.1879 BFGS: 310 16:09:58 -275.979391 1.1779 BFGS: 311 16:09:58 -275.630420 1.1678 BFGS: 312 16:09:58 -275.282376 1.1579 BFGS: 313 16:09:58 -274.935230 1.1480 BFGS: 314 16:09:58 -274.588963 1.1382 BFGS: 315 16:09:58 -274.243520 1.1285 BFGS: 316 16:09:59 -273.898956 1.1188 BFGS: 317 16:09:59 -273.555289 1.1092 BFGS: 318 16:09:59 -273.212472 1.0997 BFGS: 319 16:09:59 -272.870518 1.0903 BFGS: 320 16:09:59 -272.529385 1.0809 BFGS: 321 16:09:59 -272.189126 1.0716 BFGS: 322 16:09:59 -271.849731 1.0623 BFGS: 323 16:09:59 -271.511193 1.0531 BFGS: 324 16:09:59 -271.173459 1.0440 BFGS: 325 16:09:59 -270.836565 1.0349 BFGS: 326 16:09:59 -270.500530 1.0259 BFGS: 327 16:09:59 -270.165321 1.0170 BFGS: 328 16:09:59 -269.830984 1.0081 BFGS: 329 16:09:59 -269.497393 0.9993 BFGS: 330 16:09:59 -269.164665 0.9906 BFGS: 331 16:09:59 -268.832747 0.9819 BFGS: 332 16:09:59 -268.501678 0.9733 BFGS: 333 16:09:59 -268.171411 0.9647 BFGS: 334 16:09:59 -267.841952 0.9562 BFGS: 335 16:09:59 -267.513270 0.9478 BFGS: 336 16:09:59 -267.185430 0.9394 BFGS: 337 16:09:59 -266.858377 0.9311 BFGS: 338 16:09:59 -266.532153 0.9228 BFGS: 339 16:09:59 -266.206692 0.9146 BFGS: 340 16:09:59 -265.882002 0.9065 BFGS: 341 16:09:59 -265.558150 0.8984 BFGS: 342 16:09:59 -265.235104 0.8903 BFGS: 343 16:09:59 -264.911648 0.8056 BFGS: 344 16:09:59 -264.590133 0.7979 BFGS: 345 16:09:59 -264.269431 0.7903 BFGS: 346 16:10:00 -263.949468 0.7827 BFGS: 347 16:10:00 -263.630253 0.7752 BFGS: 348 16:10:00 -263.313009 0.8433 BFGS: 349 16:10:00 -262.994211 0.7603 BFGS: 350 16:10:00 -262.677345 0.7529 BFGS: 351 16:10:00 -262.361217 0.7455 BFGS: 352 16:10:00 -262.045871 0.7383 BFGS: 353 16:10:00 -261.732494 0.8056 BFGS: 354 16:10:00 -261.417413 0.7239 BFGS: 355 16:10:00 -261.104312 0.7168 BFGS: 356 16:10:00 -260.791979 0.7097 BFGS: 357 16:10:00 -260.481645 0.7763 BFGS: 358 16:10:00 -260.169542 0.6957 BFGS: 359 16:10:00 -259.859431 0.6888 BFGS: 360 16:10:00 -259.550072 0.6819 BFGS: 361 16:10:00 -259.241411 0.6751 BFGS: 362 16:10:00 -258.934780 0.7409 BFGS: 363 16:10:00 -258.627625 0.7339 BFGS: 364 16:10:00 -258.319894 0.6549 BFGS: 365 16:10:00 -258.014163 0.6483 BFGS: 366 16:10:00 -257.709178 0.6417 BFGS: 367 16:10:00 -257.404935 0.6351 BFGS: 368 16:10:00 -257.103891 0.6282 BFGS: 369 16:10:00 -256.800985 0.6217 BFGS: 370 16:10:00 -256.498808 0.6153 BFGS: 371 16:10:00 -256.199497 0.6795 BFGS: 372 16:10:00 -255.896547 0.6027 BFGS: 373 16:10:00 -255.596498 0.5964 BFGS: 374 16:10:00 -255.297152 0.5902 BFGS: 375 16:10:00 -254.998484 0.5840 BFGS: 376 16:10:00 -254.700546 0.5779 BFGS: 377 16:10:00 -254.403305 0.5718 BFGS: 378 16:10:00 -254.108857 0.6348 BFGS: 379 16:10:01 -253.810833 0.5597 BFGS: 380 16:10:01 -253.515664 0.5538 BFGS: 381 16:10:01 -253.221139 0.5478 BFGS: 382 16:10:01 -252.927320 0.5420 BFGS: 383 16:10:01 -252.636592 0.6243 BFGS: 384 16:10:01 -252.341731 0.5303 BFGS: 385 16:10:01 -252.049955 0.5246 BFGS: 386 16:10:01 -251.761230 0.6054 BFGS: 387 16:10:01 -251.470779 0.5992 BFGS: 388 16:10:01 -251.178669 0.5075 BFGS: 389 16:10:01 -250.889593 0.5019 BFGS: 390 16:10:01 -250.603492 0.5808 BFGS: 391 16:10:01 -250.315711 0.5748 BFGS: 392 16:10:01 -250.026302 0.4853 BFGS: 393 16:10:01 -249.739833 0.4799 BFGS: 394 16:10:01 -249.454037 0.4745 BFGS: 395 16:10:01 -249.171228 0.5510 BFGS: 396 16:10:01 -248.884412 0.4638 BFGS: 397 16:10:01 -248.602877 0.5394 BFGS: 398 16:10:01 -248.317406 0.4532 BFGS: 399 16:10:01 -248.034844 0.4480 BFGS: 400 16:10:01 -247.755239 0.5223 BFGS: 401 16:10:01 -247.471699 0.4376 BFGS: 402 16:10:01 -247.191057 0.4325 BFGS: 403 16:10:01 -246.911076 0.4274 BFGS: 404 16:10:01 -246.631732 0.4224 BFGS: 405 16:10:01 -246.352999 0.4173 BFGS: 406 16:10:01 -246.074915 0.4124 BFGS: 407 16:10:01 -245.797457 0.4074 BFGS: 408 16:10:01 -245.520605 0.4025 BFGS: 409 16:10:01 -245.246714 0.4731 BFGS: 410 16:10:01 -244.971111 0.4678 BFGS: 411 16:10:01 -244.693827 0.3879 BFGS: 412 16:10:01 -244.421803 0.4573 BFGS: 413 16:10:02 -244.145725 0.3784 BFGS: 414 16:10:02 -243.874916 0.4470 BFGS: 415 16:10:02 -243.600087 0.3690 BFGS: 416 16:10:02 -243.330490 0.4369 BFGS: 417 16:10:02 -243.056869 0.3597 BFGS: 418 16:10:02 -242.786162 0.3551 BFGS: 419 16:10:02 -242.516062 0.3506 BFGS: 420 16:10:02 -242.246581 0.3461 BFGS: 421 16:10:02 -241.977666 0.3416 BFGS: 422 16:10:02 -241.709367 0.3371 BFGS: 423 16:10:02 -241.441667 0.3327 BFGS: 424 16:10:02 -241.174539 0.3283 BFGS: 425 16:10:02 -240.908025 0.3239 BFGS: 426 16:10:02 -240.642080 0.3195 BFGS: 427 16:10:02 -240.376732 0.3152 BFGS: 428 16:10:02 -240.111976 0.3109 BFGS: 429 16:10:02 -239.847781 0.3067 BFGS: 430 16:10:02 -239.584188 0.3024 BFGS: 431 16:10:02 -239.321163 0.2982 BFGS: 432 16:10:02 -239.058715 0.2941 BFGS: 433 16:10:02 -238.796855 0.2899 BFGS: 434 16:10:02 -238.535546 0.2858 BFGS: 435 16:10:02 -238.274832 0.2817 BFGS: 436 16:10:02 -238.014671 0.2777 BFGS: 437 16:10:02 -237.755081 0.2736 BFGS: 438 16:10:02 -237.496069 0.2696 BFGS: 439 16:10:02 -237.237599 0.2656 BFGS: 440 16:10:02 -236.981710 0.1726 BFGS: 441 16:10:02 -236.724391 0.1689 BFGS: 442 16:10:02 -236.467635 0.1652 BFGS: 443 16:10:03 -236.213099 0.1613 BFGS: 444 16:10:03 -235.957410 0.1576 BFGS: 445 16:10:03 -235.702291 0.1540 BFGS: 446 16:10:03 -235.447703 0.1505 BFGS: 447 16:10:03 -235.193681 0.1469 BFGS: 448 16:10:03 -234.940205 0.1434 BFGS: 449 16:10:03 -234.687269 0.1399 BFGS: 450 16:10:03 -234.433648 0.2232 BFGS: 451 16:10:03 -234.183039 0.1330 BFGS: 452 16:10:03 -233.930430 0.2159 BFGS: 453 16:10:03 -233.680977 0.1262 BFGS: 454 16:10:03 -233.430757 0.1228 BFGS: 455 16:10:03 -233.181070 0.1194 BFGS: 456 16:10:03 -232.931913 0.1161 BFGS: 457 16:10:03 -232.683300 0.1128 BFGS: 458 16:10:03 -232.435197 0.1095 BFGS: 459 16:10:03 -232.187641 0.1063 BFGS: 460 16:10:03 -231.940596 0.1030 BFGS: 461 16:10:03 -231.694088 0.0998 BFGS: 462 16:10:03 -231.448099 0.0966 BFGS: 463 16:10:03 -231.202635 0.0935 BFGS: 464 16:10:04 -230.955964 0.1741 BFGS: 465 16:10:04 -230.711506 0.1708 BFGS: 466 16:10:04 -230.469374 0.0841 BFGS: 467 16:10:04 -230.233296 0.0811 BFGS: 468 16:10:04 -229.988841 0.1756 BFGS: 469 16:10:04 -229.748018 0.0750 BFGS: 470 16:10:04 -229.567682 0.0727 BFGS: 471 16:10:04 -229.326201 0.0697 BFGS: 472 16:10:04 -229.083499 0.1627 BFGS: 473 16:10:04 -228.844738 0.0638 BFGS: 474 16:10:04 -228.688120 0.1572 BFGS: 475 16:10:04 -228.450248 0.0590 BFGS: 476 16:10:04 -228.306549 0.0572 BFGS: 477 16:10:04 -228.065833 0.1485 BFGS: 478 16:10:04 -227.829362 0.0515 BFGS: 479 16:10:04 -227.703160 0.0500 BFGS: 480 16:10:04 -227.465557 0.0471 BFGS: 481 16:10:04 -227.228468 0.0443 BFGS: 482 16:10:04 -226.991871 0.0415 BFGS: 483 16:10:04 -226.755768 0.0387 BFGS: 484 16:10:04 -226.520160 0.0360 BFGS: 485 16:10:04 -226.285040 0.0332 BFGS: 486 16:10:04 -226.050414 0.0305 BFGS: 487 16:10:04 -225.816267 0.0278 BFGS: 488 16:10:04 -225.582615 0.0251 BFGS: 489 16:10:04 -225.349440 0.0224 BFGS: 490 16:10:04 -225.116759 0.0198 BFGS: 491 16:10:05 -224.884535 0.0172 BFGS: 492 16:10:05 -224.652794 0.0145 BFGS: 493 16:10:05 -224.421522 0.0120 BFGS: 494 16:10:05 -224.190741 0.0094 BFGS: 495 16:10:05 -223.960422 0.0068 BFGS: 496 16:10:05 -223.730591 0.0043 BFGS: 497 16:10:05 -223.501221 0.0018 BFGS: 498 16:10:05 -223.341147 0.0000 BFGS: 499 16:10:05 -223.340223 0.0000 BFGS: 500 16:10:05 -223.340221 0.0000 Minimization converged after 500 steps. Maximum force component: 2.3940948946551613e-30 eV/Angstrom Maximum stress component: 5.020683976242188e-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', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.81310209e-32 0.00000000e+00] [1.97232783e-32 2.60899619e-32 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[16.29919326995489, 1.84582718490224e-32, -5.955432707395343e-33], [6.009492286849494e-32, 16.29919326995489, 3.2917493648485307e-17], [5.972509257520007e-33, 3.291749364848529e-17, 16.29919326995489]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.61757466e-31 -1.66582127e-30 3.85064214e-31] [-1.75790185e-31 1.45654724e-30 2.34386913e-31] [ 9.12434768e-31 -9.71031496e-31 3.43209408e-31] [-8.37096117e-32 2.39409489e-30 4.83506160e-48] [ 1.67419223e-31 -1.60722454e-30 5.02257670e-31] [-3.34838447e-31 6.02709204e-31 -4.01806136e-31] [-3.34838447e-32 4.35289981e-31 2.34386913e-31] [-5.35741515e-31 -1.33935379e-31 -3.68322291e-31]] stress = [5.02068398e-11 5.02068398e-11 5.02068398e-11 5.93855525e-30 7.73280378e-36 1.57194865e-53] energy per atom = -9.305842538061981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0