element(s): ['Al', 'Fe'] AFLOW prototype label: A9B2_aP22_1_18a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', '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', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5141', '1.153884', '0.75695027', '99.1155', '91.386', '89.486', '0.49375744', '0.48868791', '0.99985497', '0.65759656', '0.57632047', '0.43224299', '0.16442878', '0.91522871', '0.56973292', '0.34412413', '0.43595395', '0.55522107', '0.84507538', '0.073535212', '0.44355595', '0.17389212', '0.39497488', '0.13979233', '0.67323846', '0.087582892', '0.85781402', '0.81386603', '0.59014259', '0.86573511', '0.31879925', '0.91585651', '0.12934813', '0.82646388', '0.33096169', '0.16869271', '0.33456934', '0.17653304', '0.80620145', '0.16532057', '0.65986446', '0.84848736', '0.66546808', '0.83434182', '0.168564', '0.51754512', '0.17647158', '0.28844746', '0.015981209', '0.33295286', '0.70323732', '0.49123771', '0.81367711', '0.71674221', '0.98111128', '0.67044078', '0.29142263', '0.0034020527', '0.029084486', '0.0035857201', '0.32713208', '0.67071275', '0.32561321', '0.83692395', '0.83234163', '0.66354551', '0.6722935', '0.33414815', '0.65550381', '0.1777731', '0.16018653', '0.36765914'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.49375744 0.48868791 0.99985497] [0.65759656 0.57632047 0.43224299] [0.16442878 0.91522871 0.56973292] [0.34412413 0.43595395 0.55522107] [0.84507538 0.07353521 0.44355595] [0.17389212 0.39497488 0.13979233] [0.67323846 0.08758289 0.85781402] [0.81386603 0.59014259 0.86573511] [0.31879925 0.91585651 0.12934813] [0.82646388 0.33096169 0.16869271] [0.33456934 0.17653304 0.80620145] [0.16532057 0.65986446 0.84848736] [0.66546808 0.83434182 0.168564 ] [0.51754512 0.17647158 0.28844746] [0.01598121 0.33295286 0.70323732] [0.49123771 0.81367711 0.71674221] [0.98111128 0.67044078 0.29142263] [0.00340205 0.02908449 0.00358572] [0.32713208 0.67071275 0.32561321] [0.83692395 0.83234163 0.66354551] [0.6722935 0.33414815 0.65550381] [0.1777731 0.16018653 0.36765914]] spacegroup = 1 cell = [[7.5141, 0, 0], [0.077781048820839, 8.670051111063, 0], [-0.13757596190832, -0.89989278813219, 5.6144754576516]] ========================================= Step Time Energy fmax BFGS: 0 17:08:30 -237.392055 15.7029 BFGS: 1 17:08:30 -239.839883 15.7901 BFGS: 2 17:08:30 -242.332698 15.8767 BFGS: 3 17:08:30 -244.876736 15.9654 BFGS: 4 17:08:30 -247.472458 16.0507 BFGS: 5 17:08:30 -250.111231 16.1308 BFGS: 6 17:08:30 -252.782785 16.2052 BFGS: 7 17:08:30 -255.436281 16.2686 BFGS: 8 17:08:30 -258.058393 16.3217 BFGS: 9 17:08:30 -260.638728 16.3634 BFGS: 10 17:08:30 -263.177866 16.3963 BFGS: 11 17:08:30 -265.684824 16.4218 BFGS: 12 17:08:30 -268.173832 16.4386 BFGS: 13 17:08:30 -270.652497 16.4507 BFGS: 14 17:08:30 -273.127205 16.4575 BFGS: 15 17:08:30 -275.598955 16.4586 BFGS: 16 17:08:30 -278.067302 16.4557 BFGS: 17 17:08:30 -280.533532 16.4452 BFGS: 18 17:08:30 -282.999472 16.4290 BFGS: 19 17:08:30 -285.488273 16.4488 BFGS: 20 17:08:30 -288.209398 16.4395 BFGS: 21 17:08:30 -290.701838 16.4200 BFGS: 22 17:08:30 -293.179690 16.3899 BFGS: 23 17:08:30 -295.633503 16.3524 BFGS: 24 17:08:30 -298.063261 16.3081 BFGS: 25 17:08:30 -300.469731 16.2585 BFGS: 26 17:08:30 -302.854017 16.2022 BFGS: 27 17:08:30 -305.216049 16.1399 BFGS: 28 17:08:30 -307.557506 16.0708 BFGS: 29 17:08:30 -309.878074 15.9909 BFGS: 30 17:08:30 -312.178499 15.9045 BFGS: 31 17:08:30 -314.458992 15.8067 BFGS: 32 17:08:30 -316.720446 15.6980 BFGS: 33 17:08:30 -318.964014 15.5815 BFGS: 34 17:08:30 -321.190364 15.4479 BFGS: 35 17:08:30 -323.400823 15.3011 BFGS: 36 17:08:30 -325.599032 15.1405 BFGS: 37 17:08:31 -327.782126 14.9622 BFGS: 38 17:08:31 -329.952929 14.7690 BFGS: 39 17:08:31 -332.111791 14.5599 BFGS: 40 17:08:31 -334.259584 14.3342 BFGS: 41 17:08:31 -336.397253 14.0889 BFGS: 42 17:08:31 -338.526541 13.8256 BFGS: 43 17:08:31 -340.645889 13.5405 BFGS: 44 17:08:31 -342.756380 13.2303 BFGS: 45 17:08:31 -344.853597 12.8958 BFGS: 46 17:08:31 -346.937802 12.5278 BFGS: 47 17:08:32 -349.002260 12.1293 BFGS: 48 17:08:32 -351.046839 11.6881 BFGS: 49 17:08:32 -353.060385 11.2037 BFGS: 50 17:08:32 -355.031675 10.6577 BFGS: 51 17:08:32 -356.934701 10.0416 BFGS: 52 17:08:32 -358.734296 9.3340 BFGS: 53 17:08:32 -360.405818 8.5350 BFGS: 54 17:08:32 -361.955702 7.8029 BFGS: 55 17:08:32 -363.324534 7.2092 BFGS: 56 17:08:32 -364.553733 6.6271 BFGS: 57 17:08:32 -365.643893 6.0152 BFGS: 58 17:08:32 -366.606337 5.5040 BFGS: 59 17:08:32 -367.457301 5.1117 BFGS: 60 17:08:32 -368.210512 4.7150 BFGS: 61 17:08:32 -368.886563 4.3640 BFGS: 62 17:08:32 -369.508762 4.0517 BFGS: 63 17:08:32 -370.092773 3.7762 BFGS: 64 17:08:33 -370.659545 3.5257 BFGS: 65 17:08:33 -371.220809 3.4928 BFGS: 66 17:08:33 -371.780985 3.7586 BFGS: 67 17:08:33 -372.341943 4.0594 BFGS: 68 17:08:33 -372.899545 4.3630 BFGS: 69 17:08:33 -373.441748 4.7526 BFGS: 70 17:08:33 -373.955767 5.1466 BFGS: 71 17:08:33 -374.471382 5.3672 BFGS: 72 17:08:33 -374.985643 5.4677 BFGS: 73 17:08:33 -375.502873 5.3219 BFGS: 74 17:08:33 -376.020637 5.4697 BFGS: 75 17:08:33 -376.536884 6.0957 BFGS: 76 17:08:33 -377.047236 6.7487 BFGS: 77 17:08:33 -377.548257 7.3385 BFGS: 78 17:08:33 -378.018085 7.9215 BFGS: 79 17:08:33 -378.446437 8.4013 BFGS: 80 17:08:33 -378.835019 8.7308 BFGS: 81 17:08:33 -379.241542 8.9790 BFGS: 82 17:08:33 -379.661031 9.0425 BFGS: 83 17:08:33 -380.187033 8.7839 BFGS: 84 17:08:33 -380.792336 8.3693 BFGS: 85 17:08:33 -381.430721 7.8808 BFGS: 86 17:08:33 -382.116314 7.3696 BFGS: 87 17:08:33 -382.816155 6.9242 BFGS: 88 17:08:33 -383.374591 6.2866 BFGS: 89 17:08:33 -384.080269 5.7283 BFGS: 90 17:08:33 -384.784887 5.8319 BFGS: 91 17:08:34 -385.485963 6.7445 BFGS: 92 17:08:34 -386.185101 7.5072 BFGS: 93 17:08:34 -386.874429 8.1579 BFGS: 94 17:08:34 -387.554422 8.9061 BFGS: 95 17:08:34 -388.227254 9.1815 BFGS: 96 17:08:34 -388.885588 10.0388 BFGS: 97 17:08:34 -389.541586 9.8227 BFGS: 98 17:08:34 -390.184010 10.6562 BFGS: 99 17:08:34 -390.825195 10.5326 BFGS: 100 17:08:34 -391.467201 10.7525 BFGS: 101 17:08:34 -392.106541 10.9974 BFGS: 102 17:08:34 -392.758762 10.7388 BFGS: 103 17:08:34 -393.407151 11.0803 BFGS: 104 17:08:34 -394.074563 10.8215 BFGS: 105 17:08:34 -394.743830 10.8317 BFGS: 106 17:08:34 -395.435623 10.7797 BFGS: 107 17:08:34 -396.133940 10.5313 BFGS: 108 17:08:34 -396.859274 10.5130 BFGS: 109 17:08:34 -397.581337 10.0914 BFGS: 110 17:08:34 -398.335688 10.0208 BFGS: 111 17:08:34 -399.075791 9.4236 BFGS: 112 17:08:34 -399.851812 9.0894 BFGS: 113 17:08:34 -400.641377 8.6656 BFGS: 114 17:08:34 -401.474244 8.9711 BFGS: 115 17:08:34 -402.307990 9.2048 BFGS: 116 17:08:34 -403.080117 9.3293 BFGS: 117 17:08:34 -403.887060 9.3735 BFGS: 118 17:08:34 -404.748597 9.3050 BFGS: 119 17:08:34 -405.652213 9.0700 BFGS: 120 17:08:34 -406.541732 8.7172 BFGS: 121 17:08:34 -407.419271 8.3349 BFGS: 122 17:08:34 -408.184067 7.9630 BFGS: 123 17:08:34 -408.853652 7.6957 BFGS: 124 17:08:35 -409.478676 7.4374 BFGS: 125 17:08:35 -410.070833 7.2460 BFGS: 126 17:08:35 -410.629640 7.0696 BFGS: 127 17:08:35 -411.175335 6.9307 BFGS: 128 17:08:35 -411.693050 6.8031 BFGS: 129 17:08:35 -412.203597 6.6956 BFGS: 130 17:08:35 -412.694748 6.6005 BFGS: 131 17:08:35 -413.179192 6.5162 BFGS: 132 17:08:35 -413.652866 6.4370 BFGS: 133 17:08:35 -414.120115 6.3683 BFGS: 134 17:08:35 -414.582044 6.2996 BFGS: 135 17:08:35 -415.039118 6.2375 BFGS: 136 17:08:35 -415.493036 6.1748 BFGS: 137 17:08:35 -415.944343 6.1153 BFGS: 138 17:08:35 -416.392403 6.0524 BFGS: 139 17:08:35 -416.839837 5.9889 BFGS: 140 17:08:35 -417.283548 5.9233 BFGS: 141 17:08:35 -417.727148 5.8548 BFGS: 142 17:08:35 -418.166877 5.7830 BFGS: 143 17:08:35 -418.606537 5.7057 BFGS: 144 17:08:35 -419.042248 5.6249 BFGS: 145 17:08:35 -419.476328 5.5337 BFGS: 146 17:08:35 -419.907679 5.4415 BFGS: 147 17:08:35 -420.335015 5.4240 BFGS: 148 17:08:35 -420.759862 5.5932 BFGS: 149 17:08:35 -421.179017 5.7518 BFGS: 150 17:08:35 -421.594671 5.9041 BFGS: 151 17:08:35 -422.002990 6.0402 BFGS: 152 17:08:35 -422.405886 6.1701 BFGS: 153 17:08:35 -422.800427 6.2795 BFGS: 154 17:08:35 -423.184903 6.3812 BFGS: 155 17:08:36 -423.562476 6.4571 BFGS: 156 17:08:36 -423.922815 6.5219 BFGS: 157 17:08:36 -424.276690 6.5591 BFGS: 158 17:08:36 -424.610018 6.5732 BFGS: 159 17:08:36 -424.932217 6.5597 BFGS: 160 17:08:36 -425.234479 6.5105 BFGS: 161 17:08:36 -425.519841 6.4280 BFGS: 162 17:08:36 -425.784322 6.2950 BFGS: 163 17:08:36 -426.027501 6.1238 BFGS: 164 17:08:36 -426.246411 5.8811 BFGS: 165 17:08:36 -426.444801 5.5775 BFGS: 166 17:08:36 -426.621424 5.1802 BFGS: 167 17:08:36 -426.784046 4.6701 BFGS: 168 17:08:36 -426.937383 4.0855 BFGS: 169 17:08:36 -427.109168 3.4052 BFGS: 170 17:08:36 -427.311941 2.8427 BFGS: 171 17:08:36 -427.517768 2.0628 BFGS: 172 17:08:36 -427.660413 1.4083 BFGS: 173 17:08:37 -427.728142 0.9916 BFGS: 174 17:08:37 -427.778513 0.8365 BFGS: 175 17:08:37 -427.823800 0.6657 BFGS: 176 17:08:37 -427.845206 0.6599 BFGS: 177 17:08:37 -427.861970 0.4658 BFGS: 178 17:08:37 -427.868725 0.2637 BFGS: 179 17:08:37 -427.871142 0.2425 BFGS: 180 17:08:37 -427.872379 0.1345 BFGS: 181 17:08:37 -427.872850 0.0622 BFGS: 182 17:08:37 -427.873021 0.0561 BFGS: 183 17:08:37 -427.873127 0.0428 BFGS: 184 17:08:37 -427.873191 0.0217 BFGS: 185 17:08:37 -427.873216 0.0168 BFGS: 186 17:08:37 -427.873227 0.0140 BFGS: 187 17:08:37 -427.873233 0.0061 BFGS: 188 17:08:37 -427.873235 0.0037 BFGS: 189 17:08:37 -427.873235 0.0022 BFGS: 190 17:08:38 -427.873235 0.0010 BFGS: 191 17:08:38 -427.873235 0.0008 BFGS: 192 17:08:38 -427.873235 0.0006 BFGS: 193 17:08:38 -427.873235 0.0003 BFGS: 194 17:08:38 -427.873235 0.0002 BFGS: 195 17:08:38 -427.873235 0.0001 BFGS: 196 17:08:38 -427.873235 0.0001 BFGS: 197 17:08:38 -427.873235 0.0000 BFGS: 198 17:08:38 -427.873235 0.0000 BFGS: 199 17:08:38 -427.873235 0.0000 BFGS: 200 17:08:38 -427.873235 0.0000 BFGS: 201 17:08:38 -427.873235 0.0000 BFGS: 202 17:08:38 -427.873235 0.0000 BFGS: 203 17:08:38 -427.873235 0.0000 BFGS: 204 17:08:38 -427.873235 0.0000 BFGS: 205 17:08:38 -427.873235 0.0000 BFGS: 206 17:08:39 -427.873235 0.0000 BFGS: 207 17:08:39 -427.873235 0.0000 BFGS: 208 17:08:39 -427.873235 0.0000 BFGS: 209 17:08:39 -427.873235 0.0000 BFGS: 210 17:08:39 -427.873235 0.0000 BFGS: 211 17:08:39 -427.873235 0.0000 BFGS: 212 17:08:39 -427.873235 0.0000 BFGS: 213 17:08:39 -427.873235 0.0000 BFGS: 214 17:08:39 -427.873235 0.0000 BFGS: 215 17:08:39 -427.873235 0.0000 BFGS: 216 17:08:39 -427.873235 0.0000 BFGS: 217 17:08:39 -427.873235 0.0000 BFGS: 218 17:08:39 -427.873235 0.0000 BFGS: 219 17:08:39 -427.873235 0.0000 BFGS: 220 17:08:39 -427.873235 0.0000 BFGS: 221 17:08:39 -427.873235 0.0000 BFGS: 222 17:08:39 -427.873235 0.0000 BFGS: 223 17:08:39 -427.873235 0.0000 Minimization converged after 223 steps. Maximum force component: 9.076368709566572e-09 eV/Angstrom Maximum stress component: 3.015691628831587e-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', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.48299369 0.46811708 0.03184143] [0.74280622 0.5740759 0.42177293] [0.30676941 0.92507937 0.58032897] [0.37521354 0.48257223 0.51555354] [0.66445484 0.01537666 0.48472555] [0.12167299 0.38190091 0.11868349] [0.56202677 0.03001072 0.97046876] [0.84848848 0.56005611 0.94259803] [0.19858766 0.9398483 0.06108203] [0.75759267 0.28933503 0.21135316] [0.28687518 0.21225445 0.79216943] [0.21260523 0.65007604 0.8453855 ] [0.83314177 0.84801399 0.14880886] [0.39485878 0.19688804 0.29984068] [0.01687681 0.39768094 0.60652252] [0.57450755 0.73899724 0.75862785] [0.10487222 0.66595184 0.32964433] [0.92493852 0.12333063 0.88112959] [0.46916286 0.75630652 0.24328853] [0.93907933 0.83190558 0.66672464] [0.65089549 0.30339682 0.69662876] [0.03157999 0.10882561 0.39382146]] cellpar = Cell([[6.307056887306225, -0.43335193035007935, -0.27643507652169746], [-0.3700416252701028, 7.3934591539927315, 0.6689584923590499], [-0.27357349281707155, -0.2964075990969416, 4.563151078864437]]) forces = [[-1.10794861e-09 1.19011178e-09 2.41442937e-09] [-7.02971322e-09 -2.60051631e-09 1.17564856e-09] [ 9.45294528e-11 1.56058682e-09 2.96365747e-10] [ 6.67771044e-09 5.14494095e-09 -1.44621180e-09] [ 2.03037826e-09 -1.77947889e-09 3.18132849e-09] [-4.39949015e-09 3.02236354e-09 1.01472230e-09] [ 2.95755600e-09 -4.63565924e-09 -6.36319841e-09] [ 8.71828542e-10 -2.28887926e-09 1.29275953e-09] [-7.29744872e-10 -3.20765824e-09 -2.44688712e-09] [ 6.38816975e-09 1.41255650e-09 -4.69662888e-09] [ 8.50452205e-10 -4.23719859e-09 -3.47026679e-09] [ 1.85436697e-09 -2.00366500e-09 2.33057692e-09] [-5.70111108e-09 6.74729374e-09 -3.28895487e-09] [-1.53023183e-09 1.67022337e-09 4.81119813e-09] [ 9.85818555e-10 1.05212459e-09 -1.47154650e-09] [-7.34359282e-10 3.47904248e-10 -6.84847096e-09] [ 6.68126767e-09 -1.41789197e-09 -1.95315177e-09] [ 4.71299604e-09 -7.12449082e-09 2.67295871e-09] [-4.02558197e-09 -1.35424406e-09 6.72280758e-09] [ 2.42254038e-09 7.79368051e-09 3.10763990e-09] [-9.07636871e-09 2.67795721e-09 2.33105661e-09] [-2.19306177e-09 -1.97005249e-09 6.33832479e-10]] stress = [ 2.75477806e-12 3.01569163e-11 -6.02199264e-12 -2.28316077e-11 1.85816420e-11 -1.22200943e-11] energy per atom = -19.448783420438684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0