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 16:11:39 -454.171085 16.883582 BFGS: 1 16:11:39 -453.228271 16.732796 BFGS: 2 16:11:39 -452.288980 16.583621 BFGS: 3 16:11:39 -451.353611 16.436018 BFGS: 4 16:11:39 -450.422132 16.289969 BFGS: 5 16:11:39 -449.494538 16.145453 BFGS: 6 16:11:39 -448.570745 16.002455 BFGS: 7 16:11:39 -447.650812 15.860951 BFGS: 8 16:11:39 -446.734471 15.720932 BFGS: 9 16:11:39 -445.821732 15.582377 BFGS: 10 16:11:39 -444.914330 15.444726 BFGS: 11 16:11:39 -444.009034 15.309056 BFGS: 12 16:11:39 -443.107533 15.174788 BFGS: 13 16:11:39 -442.209580 15.041914 BFGS: 14 16:11:39 -441.315006 14.910419 BFGS: 15 16:11:39 -440.424161 14.780273 BFGS: 16 16:11:39 -439.537017 14.651461 BFGS: 17 16:11:39 -438.653363 14.523976 BFGS: 18 16:11:39 -437.773258 14.397794 BFGS: 19 16:11:39 -436.896529 14.272906 BFGS: 20 16:11:39 -436.023345 14.149292 BFGS: 21 16:11:39 -435.153731 14.026934 BFGS: 22 16:11:40 -434.287653 13.905815 BFGS: 23 16:11:40 -433.425652 13.785617 BFGS: 24 16:11:40 -432.566226 13.666957 BFGS: 25 16:11:40 -431.710234 13.549496 BFGS: 26 16:11:40 -430.857637 13.433219 BFGS: 27 16:11:40 -430.008133 13.318118 BFGS: 28 16:11:40 -429.162076 13.204171 BFGS: 29 16:11:40 -428.319450 13.091361 BFGS: 30 16:11:40 -427.480162 12.979678 BFGS: 31 16:11:40 -426.644692 12.868864 BFGS: 32 16:11:40 -425.811856 12.759410 BFGS: 33 16:11:40 -424.982319 12.651044 BFGS: 34 16:11:40 -424.155761 12.543760 BFGS: 35 16:11:40 -423.332440 12.437537 BFGS: 36 16:11:40 -422.512453 12.332360 BFGS: 37 16:11:40 -421.695605 12.228222 BFGS: 38 16:11:40 -420.881756 12.125115 BFGS: 39 16:11:40 -420.071207 12.023016 BFGS: 40 16:11:40 -419.263745 11.921920 BFGS: 41 16:11:40 -418.459198 11.821820 BFGS: 42 16:11:40 -417.657784 11.722699 BFGS: 43 16:11:40 -416.859647 11.624535 BFGS: 44 16:11:40 -416.064314 11.527336 BFGS: 45 16:11:40 -415.272071 11.431079 BFGS: 46 16:11:40 -414.482906 11.335755 BFGS: 47 16:11:40 -413.696563 11.241359 BFGS: 48 16:11:40 -412.913344 11.147872 BFGS: 49 16:11:40 -412.133096 11.055286 BFGS: 50 16:11:40 -411.355591 10.963598 BFGS: 51 16:11:40 -410.581207 10.872786 BFGS: 52 16:11:40 -409.809676 10.782847 BFGS: 53 16:11:40 -409.040937 10.693773 BFGS: 54 16:11:40 -408.275287 10.605543 BFGS: 55 16:11:40 -407.512238 10.518165 BFGS: 56 16:11:40 -406.752230 10.431612 BFGS: 57 16:11:40 -405.994967 10.345886 BFGS: 58 16:11:41 -405.240447 10.260975 BFGS: 59 16:11:41 -404.488932 10.176863 BFGS: 60 16:11:41 -403.739942 10.093554 BFGS: 61 16:11:41 -402.993840 10.011028 BFGS: 62 16:11:41 -402.250536 9.929278 BFGS: 63 16:11:41 -401.509828 9.848303 BFGS: 64 16:11:41 -400.772056 9.768080 BFGS: 65 16:11:41 -400.036726 9.688619 BFGS: 66 16:11:41 -399.304261 9.609895 BFGS: 67 16:11:41 -398.574355 9.531911 BFGS: 68 16:11:41 -397.847194 9.454652 BFGS: 69 16:11:41 -397.122621 9.378114 BFGS: 70 16:11:41 -396.400945 9.302215 BFGS: 71 16:11:41 -395.681739 9.227091 BFGS: 72 16:11:41 -394.964900 9.152669 BFGS: 73 16:11:41 -394.250936 9.078926 BFGS: 74 16:11:41 -393.540933 9.005379 BFGS: 75 16:11:41 -392.830712 8.085648 BFGS: 76 16:11:41 -392.124234 8.016619 BFGS: 77 16:11:41 -391.420376 7.948244 BFGS: 78 16:11:41 -390.718906 7.880521 BFGS: 79 16:11:41 -390.020062 7.813436 BFGS: 80 16:11:41 -389.323609 7.746987 BFGS: 81 16:11:41 -388.629785 7.681160 BFGS: 82 16:11:41 -387.938254 7.615959 BFGS: 83 16:11:41 -387.249384 7.551363 BFGS: 84 16:11:41 -386.562764 7.487380 BFGS: 85 16:11:41 -385.879606 7.423740 BFGS: 86 16:11:41 -385.197748 7.360962 BFGS: 87 16:11:41 -384.518520 7.298763 BFGS: 88 16:11:41 -383.841446 7.237152 BFGS: 89 16:11:41 -383.166979 7.176108 BFGS: 90 16:11:41 -382.494699 7.115637 BFGS: 91 16:11:41 -381.824942 7.055722 BFGS: 92 16:11:41 -381.157410 6.996366 BFGS: 93 16:11:41 -380.492276 6.937558 BFGS: 94 16:11:42 -379.829445 6.879293 BFGS: 95 16:11:42 -379.168893 6.821568 BFGS: 96 16:11:42 -378.510694 6.764373 BFGS: 97 16:11:42 -377.854662 6.707709 BFGS: 98 16:11:42 -377.200906 6.651566 BFGS: 99 16:11:42 -376.550815 7.379814 BFGS: 100 16:11:42 -375.901505 7.322109 BFGS: 101 16:11:42 -375.253249 6.486202 BFGS: 102 16:11:42 -374.608469 6.432087 BFGS: 103 16:11:42 -373.966080 6.378460 BFGS: 104 16:11:42 -373.325734 6.325326 BFGS: 105 16:11:42 -372.687510 6.272679 BFGS: 106 16:11:42 -372.051554 6.220507 BFGS: 107 16:11:42 -371.417734 6.168809 BFGS: 108 16:11:42 -370.786214 6.117575 BFGS: 109 16:11:42 -370.156729 6.066808 BFGS: 110 16:11:42 -369.529283 6.016503 BFGS: 111 16:11:42 -368.904058 5.966650 BFGS: 112 16:11:42 -368.280881 5.917247 BFGS: 113 16:11:42 -367.659918 5.868285 BFGS: 114 16:11:42 -367.041091 5.819761 BFGS: 115 16:11:42 -366.424121 5.771680 BFGS: 116 16:11:42 -365.809309 5.724028 BFGS: 117 16:11:42 -365.197371 6.414729 BFGS: 118 16:11:42 -364.585901 5.629995 BFGS: 119 16:11:42 -363.977749 5.583489 BFGS: 120 16:11:42 -363.371183 5.537517 BFGS: 121 16:11:42 -362.766466 5.491959 BFGS: 122 16:11:42 -362.163863 5.446803 BFGS: 123 16:11:42 -361.563283 5.402047 BFGS: 124 16:11:42 -360.964629 5.357689 BFGS: 125 16:11:42 -360.368026 5.313721 BFGS: 126 16:11:42 -359.773460 5.270139 BFGS: 127 16:11:42 -359.180704 5.226948 BFGS: 128 16:11:42 -358.589901 5.184136 BFGS: 129 16:11:43 -358.001104 5.141699 BFGS: 130 16:11:43 -357.414204 5.099636 BFGS: 131 16:11:43 -356.830170 5.761041 BFGS: 132 16:11:43 -356.246186 5.016612 BFGS: 133 16:11:43 -355.665099 4.975643 BFGS: 134 16:11:43 -355.085867 4.935033 BFGS: 135 16:11:43 -354.508457 4.894780 BFGS: 136 16:11:43 -353.932945 4.854876 BFGS: 137 16:11:43 -353.359330 4.815319 BFGS: 138 16:11:43 -352.787519 4.776108 BFGS: 139 16:11:43 -352.217587 4.737235 BFGS: 140 16:11:43 -351.649514 4.698699 BFGS: 141 16:11:43 -351.083293 4.660497 BFGS: 142 16:11:43 -350.518862 4.622625 BFGS: 143 16:11:43 -349.956220 4.585082 BFGS: 144 16:11:43 -349.397000 4.547445 BFGS: 145 16:11:43 -348.841157 5.237120 BFGS: 146 16:11:43 -348.280636 4.473990 BFGS: 147 16:11:43 -347.725071 4.437736 BFGS: 148 16:11:43 -347.171283 4.401793 BFGS: 149 16:11:43 -346.619308 4.366156 BFGS: 150 16:11:43 -346.069108 4.330823 BFGS: 151 16:11:43 -345.520661 4.295791 BFGS: 152 16:11:43 -344.973869 4.261061 BFGS: 153 16:11:43 -344.428859 4.226625 BFGS: 154 16:11:43 -343.885554 4.192483 BFGS: 155 16:11:43 -343.343973 4.158630 BFGS: 156 16:11:43 -342.804139 4.125062 BFGS: 157 16:11:43 -342.265966 4.091781 BFGS: 158 16:11:43 -341.729457 4.058781 BFGS: 159 16:11:43 -341.194670 4.026059 BFGS: 160 16:11:43 -340.661509 3.993616 BFGS: 161 16:11:43 -340.131745 3.961009 BFGS: 162 16:11:43 -339.601851 3.929124 BFGS: 163 16:11:43 -339.073639 3.897504 BFGS: 164 16:11:44 -338.547057 3.866151 BFGS: 165 16:11:44 -338.022104 3.835061 BFGS: 166 16:11:44 -337.498773 3.804231 BFGS: 167 16:11:44 -336.977046 3.773659 BFGS: 168 16:11:44 -336.456953 3.743342 BFGS: 169 16:11:44 -335.938461 3.713278 BFGS: 170 16:11:44 -335.421586 3.683464 BFGS: 171 16:11:44 -334.906301 3.653897 BFGS: 172 16:11:44 -334.392600 3.624576 BFGS: 173 16:11:44 -333.880459 3.595500 BFGS: 174 16:11:44 -333.369887 3.566664 BFGS: 175 16:11:44 -332.860866 3.538067 BFGS: 176 16:11:44 -332.353402 3.509706 BFGS: 177 16:11:44 -331.847495 3.481579 BFGS: 178 16:11:44 -331.343113 3.453686 BFGS: 179 16:11:44 -330.840270 3.426021 BFGS: 180 16:11:44 -330.338963 3.398584 BFGS: 181 16:11:44 -329.839179 3.371372 BFGS: 182 16:11:44 -329.340908 3.344383 BFGS: 183 16:11:44 -328.844127 3.317616 BFGS: 184 16:11:44 -328.348849 3.291069 BFGS: 185 16:11:44 -327.855042 3.264739 BFGS: 186 16:11:44 -327.362729 3.238624 BFGS: 187 16:11:44 -326.871886 3.212722 BFGS: 188 16:11:44 -326.382525 3.187031 BFGS: 189 16:11:44 -325.894627 3.161549 BFGS: 190 16:11:44 -325.408178 3.136275 BFGS: 191 16:11:44 -324.923189 3.111206 BFGS: 192 16:11:44 -324.439637 3.086341 BFGS: 193 16:11:44 -323.957520 3.061677 BFGS: 194 16:11:44 -323.476863 3.037211 BFGS: 195 16:11:44 -322.997603 3.012945 BFGS: 196 16:11:44 -322.519777 2.988873 BFGS: 197 16:11:44 -322.043362 2.964997 BFGS: 198 16:11:44 -321.568263 2.941314 BFGS: 199 16:11:45 -321.094725 2.917819 BFGS: 200 16:11:45 -320.622452 2.894515 BFGS: 201 16:11:45 -320.151662 2.871396 BFGS: 202 16:11:45 -319.682170 2.848465 BFGS: 203 16:11:45 -319.214103 2.825716 BFGS: 204 16:11:45 -318.747373 2.803151 BFGS: 205 16:11:45 -318.282035 2.780764 BFGS: 206 16:11:45 -317.818042 2.758557 BFGS: 207 16:11:45 -317.355415 2.736526 BFGS: 208 16:11:45 -316.894172 2.714669 BFGS: 209 16:11:45 -316.434191 2.692989 BFGS: 210 16:11:45 -315.975650 2.671478 BFGS: 211 16:11:45 -315.518279 2.650143 BFGS: 212 16:11:45 -315.062414 2.628970 BFGS: 213 16:11:45 -314.607633 2.607974 BFGS: 214 16:11:45 -314.154375 2.587136 BFGS: 215 16:11:45 -313.702282 2.566467 BFGS: 216 16:11:45 -313.251588 2.545959 BFGS: 217 16:11:45 -312.802147 2.525613 BFGS: 218 16:11:45 -312.354003 2.505427 BFGS: 219 16:11:45 -311.907148 2.485401 BFGS: 220 16:11:45 -311.461492 2.465533 BFGS: 221 16:11:45 -311.017270 2.445817 BFGS: 222 16:11:45 -310.574117 2.426262 BFGS: 223 16:11:45 -310.132390 2.406854 BFGS: 224 16:11:45 -309.691821 2.387601 BFGS: 225 16:11:45 -309.252533 2.368498 BFGS: 226 16:11:45 -308.814499 2.349544 BFGS: 227 16:11:45 -308.377661 2.330739 BFGS: 228 16:11:45 -307.942165 2.312077 BFGS: 229 16:11:45 -307.507750 2.293565 BFGS: 230 16:11:45 -307.074695 2.275192 BFGS: 231 16:11:45 -306.642775 2.256965 BFGS: 232 16:11:45 -306.212061 2.238879 BFGS: 233 16:11:45 -305.782614 2.220932 BFGS: 234 16:11:45 -305.354293 2.203126 BFGS: 235 16:11:46 -304.927305 2.185453 BFGS: 236 16:11:46 -304.501379 2.167921 BFGS: 237 16:11:46 -304.076677 2.150523 BFGS: 238 16:11:46 -303.653190 2.133259 BFGS: 239 16:11:46 -303.230807 2.116129 BFGS: 240 16:11:46 -302.809723 2.099127 BFGS: 241 16:11:46 -302.389697 2.082259 BFGS: 242 16:11:46 -301.970843 2.065521 BFGS: 243 16:11:46 -301.553523 2.048841 BFGS: 244 16:11:46 -301.136946 2.032361 BFGS: 245 16:11:46 -300.721638 2.016003 BFGS: 246 16:11:46 -300.307381 1.999772 BFGS: 247 16:11:46 -299.894270 1.983666 BFGS: 248 16:11:46 -299.482376 1.967680 BFGS: 249 16:11:46 -299.071501 1.951818 BFGS: 250 16:11:46 -298.661830 1.936075 BFGS: 251 16:11:46 -298.254236 1.920243 BFGS: 252 16:11:46 -297.846707 1.904746 BFGS: 253 16:11:46 -297.440380 1.889363 BFGS: 254 16:11:46 -297.035111 1.874099 BFGS: 255 16:11:46 -296.630921 1.858951 BFGS: 256 16:11:46 -296.227907 1.843914 BFGS: 257 16:11:46 -295.825898 1.828995 BFGS: 258 16:11:46 -295.425033 1.814185 BFGS: 259 16:11:46 -295.025282 1.799487 BFGS: 260 16:11:46 -294.626511 1.784903 BFGS: 261 16:11:46 -294.228895 1.770425 BFGS: 262 16:11:46 -293.832381 1.756055 BFGS: 263 16:11:46 -293.436820 1.741798 BFGS: 264 16:11:46 -293.042420 1.727643 BFGS: 265 16:11:46 -292.649089 1.713594 BFGS: 266 16:11:46 -292.256714 1.699654 BFGS: 267 16:11:46 -291.865465 1.685815 BFGS: 268 16:11:46 -291.475279 1.672079 BFGS: 269 16:11:46 -291.086068 1.658448 BFGS: 270 16:11:46 -290.697936 1.644917 BFGS: 271 16:11:47 -290.310878 1.631486 BFGS: 272 16:11:47 -289.924772 1.618156 BFGS: 273 16:11:47 -289.539717 1.604926 BFGS: 274 16:11:47 -289.155737 1.591791 BFGS: 275 16:11:47 -288.772697 1.578757 BFGS: 276 16:11:47 -288.390701 1.565818 BFGS: 277 16:11:47 -288.009763 1.552973 BFGS: 278 16:11:47 -287.631468 1.539876 BFGS: 279 16:11:47 -287.252434 1.527230 BFGS: 280 16:11:47 -286.874446 1.514677 BFGS: 281 16:11:47 -286.497418 1.502217 BFGS: 282 16:11:47 -286.121348 1.489850 BFGS: 283 16:11:47 -285.746327 1.477572 BFGS: 284 16:11:47 -285.372289 1.465383 BFGS: 285 16:11:47 -284.999161 1.453287 BFGS: 286 16:11:47 -284.627058 1.441277 BFGS: 287 16:11:47 -284.255989 1.429353 BFGS: 288 16:11:47 -283.885756 1.417521 BFGS: 289 16:11:47 -283.516539 1.405774 BFGS: 290 16:11:47 -283.148328 1.394111 BFGS: 291 16:11:47 -282.781034 1.382534 BFGS: 292 16:11:47 -282.414674 1.371043 BFGS: 293 16:11:47 -282.049288 1.359634 BFGS: 294 16:11:47 -281.684881 1.348307 BFGS: 295 16:11:47 -281.321357 1.337064 BFGS: 296 16:11:47 -280.958775 1.325903 BFGS: 297 16:11:47 -280.597165 1.314822 BFGS: 298 16:11:47 -280.236501 1.303820 BFGS: 299 16:11:47 -279.876678 1.292901 BFGS: 300 16:11:47 -279.517832 1.282059 BFGS: 301 16:11:47 -279.159920 1.271295 BFGS: 302 16:11:47 -278.802914 1.260610 BFGS: 303 16:11:47 -278.446795 1.250002 BFGS: 304 16:11:47 -278.091589 1.239471 BFGS: 305 16:11:47 -277.737323 1.229014 BFGS: 306 16:11:47 -277.383948 1.218633 BFGS: 307 16:11:48 -277.031445 1.208327 BFGS: 308 16:11:48 -276.679854 1.198096 BFGS: 309 16:11:48 -276.329159 1.187937 BFGS: 310 16:11:48 -275.979391 1.177850 BFGS: 311 16:11:48 -275.630420 1.167839 BFGS: 312 16:11:48 -275.282376 1.157897 BFGS: 313 16:11:48 -274.935230 1.148026 BFGS: 314 16:11:48 -274.588963 1.138226 BFGS: 315 16:11:48 -274.243520 1.128497 BFGS: 316 16:11:48 -273.898956 1.118837 BFGS: 317 16:11:48 -273.555289 1.109245 BFGS: 318 16:11:48 -273.212472 1.099722 BFGS: 319 16:11:48 -272.870518 1.090266 BFGS: 320 16:11:48 -272.529385 1.080879 BFGS: 321 16:11:48 -272.189126 1.071558 BFGS: 322 16:11:48 -271.849731 1.062302 BFGS: 323 16:11:48 -271.511193 1.053112 BFGS: 324 16:11:48 -271.173459 1.043989 BFGS: 325 16:11:48 -270.836565 1.034929 BFGS: 326 16:11:48 -270.500530 1.025934 BFGS: 327 16:11:48 -270.165321 1.017002 BFGS: 328 16:11:48 -269.830984 1.008132 BFGS: 329 16:11:48 -269.497393 0.999328 BFGS: 330 16:11:48 -269.164665 0.990584 BFGS: 331 16:11:48 -268.832747 0.981902 BFGS: 332 16:11:48 -268.501678 0.973280 BFGS: 333 16:11:48 -268.171411 0.964720 BFGS: 334 16:11:49 -267.841952 0.956220 BFGS: 335 16:11:49 -267.513270 0.947780 BFGS: 336 16:11:49 -267.185430 0.939399 BFGS: 337 16:11:49 -266.858377 0.931077 BFGS: 338 16:11:49 -266.532153 0.922813 BFGS: 339 16:11:49 -266.206692 0.914608 BFGS: 340 16:11:49 -265.882002 0.906461 BFGS: 341 16:11:49 -265.558150 0.898369 BFGS: 342 16:11:49 -265.235104 0.890332 BFGS: 343 16:11:49 -264.911648 0.805648 BFGS: 344 16:11:49 -264.590133 0.797947 BFGS: 345 16:11:49 -264.269431 0.790299 BFGS: 346 16:11:49 -263.949468 0.782707 BFGS: 347 16:11:49 -263.630253 0.775170 BFGS: 348 16:11:49 -263.311837 0.767686 BFGS: 349 16:11:49 -262.994211 0.760254 BFGS: 350 16:11:49 -262.677345 0.752874 BFGS: 351 16:11:49 -262.361217 0.745549 BFGS: 352 16:11:49 -262.047075 0.813002 BFGS: 353 16:11:49 -261.731281 0.731050 BFGS: 354 16:11:49 -261.417413 0.723880 BFGS: 355 16:11:49 -261.104312 0.716759 BFGS: 356 16:11:49 -260.793215 0.783548 BFGS: 357 16:11:49 -260.480400 0.702666 BFGS: 358 16:11:49 -260.169542 0.695695 BFGS: 359 16:11:49 -259.859431 0.688773 BFGS: 360 16:11:49 -259.550072 0.681899 BFGS: 361 16:11:49 -259.241411 0.675075 BFGS: 362 16:11:49 -258.933493 0.668299 BFGS: 363 16:11:49 -258.626328 0.661569 BFGS: 364 16:11:49 -258.319894 0.654887 BFGS: 365 16:11:49 -258.014163 0.648253 BFGS: 366 16:11:49 -257.709178 0.641664 BFGS: 367 16:11:49 -257.404935 0.635120 BFGS: 368 16:11:49 -257.103891 0.628166 BFGS: 369 16:11:50 -256.800985 0.621725 BFGS: 370 16:11:50 -256.498808 0.615328 BFGS: 371 16:11:50 -256.197322 0.608977 BFGS: 372 16:11:50 -255.896547 0.602671 BFGS: 373 16:11:50 -255.596498 0.596407 BFGS: 374 16:11:50 -255.299315 0.660108 BFGS: 375 16:11:50 -254.998484 0.584011 BFGS: 376 16:11:50 -254.700546 0.577877 BFGS: 377 16:11:50 -254.403305 0.571786 BFGS: 378 16:11:50 -254.106708 0.565739 BFGS: 379 16:11:50 -253.810833 0.559733 BFGS: 380 16:11:50 -253.515664 0.553767 BFGS: 381 16:11:50 -253.221139 0.547845 BFGS: 382 16:11:50 -252.927320 0.541963 BFGS: 383 16:11:50 -252.634210 0.536121 BFGS: 384 16:11:50 -252.341731 0.530321 BFGS: 385 16:11:50 -252.052318 0.611626 BFGS: 386 16:11:50 -251.758873 0.518838 BFGS: 387 16:11:50 -251.470779 0.599160 BFGS: 388 16:11:50 -251.178669 0.507516 BFGS: 389 16:11:50 -250.889593 0.501912 BFGS: 390 16:11:50 -250.601161 0.496348 BFGS: 391 16:11:50 -250.313386 0.490822 BFGS: 392 16:11:50 -250.026302 0.485333 BFGS: 393 16:11:50 -249.742149 0.562803 BFGS: 394 16:11:50 -249.454037 0.474472 BFGS: 395 16:11:50 -249.168917 0.469096 BFGS: 396 16:11:50 -248.884412 0.463758 BFGS: 397 16:11:50 -248.600573 0.458457 BFGS: 398 16:11:50 -248.317406 0.453191 BFGS: 399 16:11:50 -248.034844 0.447962 BFGS: 400 16:11:50 -247.752940 0.442770 BFGS: 401 16:11:50 -247.471699 0.437611 BFGS: 402 16:11:50 -247.191057 0.432490 BFGS: 403 16:11:50 -246.911076 0.427403 BFGS: 404 16:11:51 -246.634031 0.500022 BFGS: 405 16:11:51 -246.352999 0.417334 BFGS: 406 16:11:51 -246.074915 0.412350 BFGS: 407 16:11:51 -245.797457 0.407401 BFGS: 408 16:11:51 -245.520605 0.402487 BFGS: 409 16:11:51 -245.246714 0.473053 BFGS: 410 16:11:51 -244.971111 0.467773 BFGS: 411 16:11:51 -244.693827 0.387942 BFGS: 412 16:11:51 -244.419488 0.383159 BFGS: 413 16:11:51 -244.148041 0.452151 BFGS: 414 16:11:51 -243.872595 0.373693 BFGS: 415 16:11:51 -243.600087 0.369007 BFGS: 416 16:11:51 -243.328162 0.364355 BFGS: 417 16:11:51 -243.056869 0.359733 BFGS: 418 16:11:51 -242.786162 0.355143 BFGS: 419 16:11:51 -242.516062 0.350585 BFGS: 420 16:11:51 -242.246581 0.346056 BFGS: 421 16:11:51 -241.977666 0.341560 BFGS: 422 16:11:51 -241.709367 0.337094 BFGS: 423 16:11:51 -241.441667 0.332657 BFGS: 424 16:11:51 -241.174539 0.328252 BFGS: 425 16:11:51 -240.908025 0.323876 BFGS: 426 16:11:51 -240.642080 0.319530 BFGS: 427 16:11:51 -240.376732 0.315213 BFGS: 428 16:11:51 -240.111976 0.310925 BFGS: 429 16:11:51 -239.847781 0.306667 BFGS: 430 16:11:51 -239.584188 0.302437 BFGS: 431 16:11:51 -239.321163 0.298236 BFGS: 432 16:11:51 -239.058715 0.294064 BFGS: 433 16:11:51 -238.796855 0.289919 BFGS: 434 16:11:51 -238.535546 0.285803 BFGS: 435 16:11:51 -238.274832 0.281714 BFGS: 436 16:11:51 -238.014671 0.277653 BFGS: 437 16:11:51 -237.755081 0.273620 BFGS: 438 16:11:51 -237.496069 0.269613 BFGS: 439 16:11:52 -237.237599 0.265634 BFGS: 440 16:11:52 -236.979714 0.261681 BFGS: 441 16:11:52 -236.722374 0.257756 BFGS: 442 16:11:52 -236.467635 0.165182 BFGS: 443 16:11:52 -236.212120 0.249545 BFGS: 444 16:11:52 -235.957410 0.157630 BFGS: 445 16:11:52 -235.701236 0.241893 BFGS: 446 16:11:52 -235.447703 0.150463 BFGS: 447 16:11:52 -235.193681 0.146917 BFGS: 448 16:11:52 -234.940205 0.143396 BFGS: 449 16:11:52 -234.687269 0.139900 BFGS: 450 16:11:52 -234.434890 0.136428 BFGS: 451 16:11:52 -234.183039 0.132981 BFGS: 452 16:11:52 -233.931745 0.129557 BFGS: 453 16:11:52 -233.680977 0.126159 BFGS: 454 16:11:52 -233.430757 0.122783 BFGS: 455 16:11:52 -233.181070 0.119432 BFGS: 456 16:11:52 -232.930455 0.201599 BFGS: 457 16:11:52 -232.683300 0.112799 BFGS: 458 16:11:52 -232.435197 0.109518 BFGS: 459 16:11:52 -232.186080 0.191116 BFGS: 460 16:11:52 -231.938999 0.187669 BFGS: 461 16:11:52 -231.694088 0.099811 BFGS: 462 16:11:52 -231.446434 0.180842 BFGS: 463 16:11:52 -231.202635 0.093453 BFGS: 464 16:11:52 -230.957696 0.090307 BFGS: 465 16:11:52 -230.713272 0.087184 BFGS: 466 16:11:52 -230.469374 0.084081 BFGS: 467 16:11:52 -230.225976 0.081002 BFGS: 468 16:11:52 -229.983105 0.077943 BFGS: 469 16:11:52 -229.740728 0.074907 BFGS: 470 16:11:52 -229.497231 0.168593 BFGS: 471 16:11:52 -229.257524 0.068897 BFGS: 472 16:11:52 -229.091044 0.066839 BFGS: 473 16:11:52 -228.850557 0.063880 BFGS: 474 16:11:53 -228.608782 0.156080 BFGS: 475 16:11:53 -228.371086 0.058024 BFGS: 476 16:11:53 -228.229609 0.056307 BFGS: 477 16:11:53 -227.990935 0.053422 BFGS: 478 16:11:53 -227.752747 0.050557 BFGS: 479 16:11:53 -227.515072 0.047711 BFGS: 480 16:11:53 -227.277865 0.044887 BFGS: 481 16:11:53 -227.041168 0.042082 BFGS: 482 16:11:53 -226.804952 0.039296 BFGS: 483 16:11:53 -226.569242 0.036530 BFGS: 484 16:11:53 -226.334013 0.033784 BFGS: 485 16:11:53 -226.099280 0.031056 BFGS: 486 16:11:53 -225.865029 0.028348 BFGS: 487 16:11:53 -225.631269 0.025659 BFGS: 488 16:11:53 -225.397992 0.022988 BFGS: 489 16:11:53 -225.165202 0.020336 BFGS: 490 16:11:53 -224.932892 0.017702 BFGS: 491 16:11:53 -224.701062 0.015087 BFGS: 492 16:11:53 -224.469714 0.012490 BFGS: 493 16:11:53 -224.238820 0.009912 BFGS: 494 16:11:53 -224.008406 0.007352 BFGS: 495 16:11:53 -223.778465 0.004810 BFGS: 496 16:11:53 -223.549000 0.002286 BFGS: 497 16:11:53 -223.341621 0.000015 BFGS: 498 16:11:53 -223.340228 0.000000 BFGS: 499 16:11:53 -223.340225 0.000000 BFGS: 500 16:11:53 -223.340209 0.000000 BFGS: 501 16:11:53 -223.340222 0.000000 Minimization converged after 501 steps. Maximum force component: 1.443990796096051e-31 eV/Angstrom Maximum stress component: 3.8788610048852946e-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 1.12191926e-32 0.00000000e+00] [2.88491808e-32 0.00000000e+00 5.00000000e-01] [9.99081205e-33 5.00000000e-01 3.51647314e-32] [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([[16.299193205049413, -4.1859189783501633e-32, -4.12911737435799e-32], [-5.339348219865081e-33, 16.299193205049413, 5.384057382497153e-17], [4.491701887562877e-32, 5.3840573824971404e-17, 16.299193205049413]]) 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] [ 3.87156953e-32 -1.25564417e-32 -7.95241308e-32] [ 2.72056237e-32 1.04637014e-31 -9.83587934e-32] [ 1.00451534e-31 3.76693251e-32 5.85967280e-32] [-3.76693251e-32 1.39167229e-31 -2.09274028e-33] [ 7.53386502e-32 1.00451534e-31 1.44399080e-31] [ 2.09274028e-32 -1.00451534e-31 5.02257668e-32] [-1.67419223e-32 -9.62660531e-32 1.33935378e-31] [-6.69676891e-32 2.09274028e-32 -2.51128834e-32]] stress = [ 3.87886100e-11 3.87886100e-11 3.87886100e-11 -1.69881893e-27 -1.48010699e-36 6.39875207e-53] energy per atom = -9.305842581916163 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0