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 11:37:35 -237.392055 15.702916 BFGS: 1 11:37:35 -239.839883 15.790115 BFGS: 2 11:37:35 -242.332698 15.876671 BFGS: 3 11:37:35 -244.876736 15.965391 BFGS: 4 11:37:35 -247.472458 16.050727 BFGS: 5 11:37:35 -250.111231 16.130821 BFGS: 6 11:37:35 -252.782785 16.205159 BFGS: 7 11:37:35 -255.436281 16.268555 BFGS: 8 11:37:35 -258.058393 16.321724 BFGS: 9 11:37:35 -260.638728 16.363369 BFGS: 10 11:37:35 -263.177866 16.396295 BFGS: 11 11:37:35 -265.684824 16.421753 BFGS: 12 11:37:35 -268.173832 16.438635 BFGS: 13 11:37:35 -270.652497 16.450692 BFGS: 14 11:37:36 -273.127205 16.457531 BFGS: 15 11:37:36 -275.598955 16.458641 BFGS: 16 11:37:36 -278.067302 16.455650 BFGS: 17 11:37:36 -280.533532 16.445230 BFGS: 18 11:37:36 -282.999472 16.428966 BFGS: 19 11:37:36 -285.488273 16.448816 BFGS: 20 11:37:36 -288.209398 16.439526 BFGS: 21 11:37:36 -290.701838 16.420037 BFGS: 22 11:37:36 -293.179690 16.389900 BFGS: 23 11:37:36 -295.633503 16.352384 BFGS: 24 11:37:36 -298.063261 16.308088 BFGS: 25 11:37:36 -300.469731 16.258545 BFGS: 26 11:37:36 -302.854017 16.202249 BFGS: 27 11:37:36 -305.216049 16.139935 BFGS: 28 11:37:36 -307.557506 16.070759 BFGS: 29 11:37:36 -309.878074 15.990896 BFGS: 30 11:37:36 -312.178499 15.904514 BFGS: 31 11:37:36 -314.458992 15.806686 BFGS: 32 11:37:36 -316.720446 15.698030 BFGS: 33 11:37:36 -318.964014 15.581495 BFGS: 34 11:37:36 -321.190364 15.447864 BFGS: 35 11:37:36 -323.400823 15.301074 BFGS: 36 11:37:36 -325.599032 15.140481 BFGS: 37 11:37:36 -327.782126 14.962225 BFGS: 38 11:37:36 -329.952929 14.769042 BFGS: 39 11:37:36 -332.111791 14.559896 BFGS: 40 11:37:36 -334.259584 14.334194 BFGS: 41 11:37:36 -336.397253 14.088877 BFGS: 42 11:37:36 -338.526541 13.825621 BFGS: 43 11:37:37 -340.645889 13.540534 BFGS: 44 11:37:37 -342.756380 13.230267 BFGS: 45 11:37:37 -344.853597 12.895830 BFGS: 46 11:37:37 -346.937802 12.527769 BFGS: 47 11:37:37 -349.002260 12.129261 BFGS: 48 11:37:37 -351.046839 11.688101 BFGS: 49 11:37:37 -353.060385 11.203679 BFGS: 50 11:37:37 -355.031675 10.657708 BFGS: 51 11:37:37 -356.934701 10.041561 BFGS: 52 11:37:37 -358.734296 9.333972 BFGS: 53 11:37:37 -360.405818 8.534975 BFGS: 54 11:37:37 -361.955702 7.802874 BFGS: 55 11:37:37 -363.324534 7.209173 BFGS: 56 11:37:37 -364.553733 6.627075 BFGS: 57 11:37:37 -365.643893 6.015244 BFGS: 58 11:37:37 -366.606337 5.503992 BFGS: 59 11:37:37 -367.457301 5.111719 BFGS: 60 11:37:37 -368.210512 4.715008 BFGS: 61 11:37:37 -368.886563 4.363979 BFGS: 62 11:37:37 -369.508762 4.051651 BFGS: 63 11:37:37 -370.092773 3.776240 BFGS: 64 11:37:37 -370.659545 3.525653 BFGS: 65 11:37:37 -371.220809 3.492760 BFGS: 66 11:37:37 -371.780985 3.758637 BFGS: 67 11:37:37 -372.341943 4.059421 BFGS: 68 11:37:37 -372.899545 4.362954 BFGS: 69 11:37:37 -373.441748 4.752628 BFGS: 70 11:37:37 -373.955767 5.146633 BFGS: 71 11:37:38 -374.471382 5.367193 BFGS: 72 11:37:38 -374.985643 5.467749 BFGS: 73 11:37:38 -375.502873 5.321910 BFGS: 74 11:37:38 -376.020637 5.469692 BFGS: 75 11:37:38 -376.536884 6.095743 BFGS: 76 11:37:38 -377.047236 6.748738 BFGS: 77 11:37:38 -377.548257 7.338469 BFGS: 78 11:37:38 -378.018085 7.921451 BFGS: 79 11:37:38 -378.446437 8.401330 BFGS: 80 11:37:38 -378.835019 8.730782 BFGS: 81 11:37:38 -379.241542 8.978977 BFGS: 82 11:37:38 -379.661031 9.042536 BFGS: 83 11:37:38 -380.187033 8.783866 BFGS: 84 11:37:38 -380.792336 8.369257 BFGS: 85 11:37:38 -381.430721 7.880784 BFGS: 86 11:37:38 -382.116314 7.369582 BFGS: 87 11:37:39 -382.816155 6.924191 BFGS: 88 11:37:39 -383.374591 6.286597 BFGS: 89 11:37:39 -384.080269 5.728268 BFGS: 90 11:37:39 -384.784887 5.831895 BFGS: 91 11:37:39 -385.485963 6.744537 BFGS: 92 11:37:39 -386.185101 7.507215 BFGS: 93 11:37:39 -386.874429 8.157853 BFGS: 94 11:37:39 -387.554422 8.906077 BFGS: 95 11:37:39 -388.227254 9.181506 BFGS: 96 11:37:39 -388.885588 10.038799 BFGS: 97 11:37:39 -389.541586 9.822712 BFGS: 98 11:37:39 -390.184010 10.656184 BFGS: 99 11:37:39 -390.825195 10.532582 BFGS: 100 11:37:39 -391.467201 10.752477 BFGS: 101 11:37:39 -392.106541 10.997421 BFGS: 102 11:37:40 -392.758762 10.738792 BFGS: 103 11:37:40 -393.407151 11.080311 BFGS: 104 11:37:40 -394.074563 10.821544 BFGS: 105 11:37:40 -394.743830 10.831747 BFGS: 106 11:37:40 -395.435623 10.779671 BFGS: 107 11:37:40 -396.133940 10.531290 BFGS: 108 11:37:40 -396.859274 10.513039 BFGS: 109 11:37:40 -397.581337 10.091411 BFGS: 110 11:37:40 -398.335688 10.020808 BFGS: 111 11:37:40 -399.075791 9.423601 BFGS: 112 11:37:40 -399.851812 9.089407 BFGS: 113 11:37:40 -400.641377 8.665597 BFGS: 114 11:37:40 -401.474244 8.971096 BFGS: 115 11:37:40 -402.307990 9.204824 BFGS: 116 11:37:40 -403.080117 9.329334 BFGS: 117 11:37:40 -403.887060 9.373505 BFGS: 118 11:37:41 -404.748597 9.304962 BFGS: 119 11:37:41 -405.652213 9.070040 BFGS: 120 11:37:41 -406.541732 8.717188 BFGS: 121 11:37:41 -407.419271 8.334881 BFGS: 122 11:37:41 -408.184067 7.962975 BFGS: 123 11:37:41 -408.853652 7.695719 BFGS: 124 11:37:41 -409.478676 7.437360 BFGS: 125 11:37:41 -410.070833 7.245966 BFGS: 126 11:37:41 -410.629640 7.069627 BFGS: 127 11:37:41 -411.175335 6.930673 BFGS: 128 11:37:41 -411.693050 6.803117 BFGS: 129 11:37:41 -412.203597 6.695569 BFGS: 130 11:37:41 -412.694748 6.600541 BFGS: 131 11:37:41 -413.179192 6.516192 BFGS: 132 11:37:41 -413.652866 6.437021 BFGS: 133 11:37:41 -414.120115 6.368294 BFGS: 134 11:37:41 -414.582044 6.299582 BFGS: 135 11:37:41 -415.039118 6.237474 BFGS: 136 11:37:42 -415.493036 6.174831 BFGS: 137 11:37:42 -415.944343 6.115330 BFGS: 138 11:37:42 -416.392403 6.052396 BFGS: 139 11:37:42 -416.839837 5.988941 BFGS: 140 11:37:42 -417.283548 5.923267 BFGS: 141 11:37:42 -417.727148 5.854773 BFGS: 142 11:37:42 -418.166877 5.782998 BFGS: 143 11:37:42 -418.606537 5.705739 BFGS: 144 11:37:42 -419.042248 5.624918 BFGS: 145 11:37:42 -419.476328 5.533733 BFGS: 146 11:37:42 -419.907679 5.441459 BFGS: 147 11:37:42 -420.335015 5.423981 BFGS: 148 11:37:42 -420.759862 5.593213 BFGS: 149 11:37:42 -421.179017 5.751778 BFGS: 150 11:37:42 -421.594671 5.904100 BFGS: 151 11:37:42 -422.002990 6.040193 BFGS: 152 11:37:42 -422.405886 6.170140 BFGS: 153 11:37:43 -422.800427 6.279477 BFGS: 154 11:37:43 -423.184903 6.381165 BFGS: 155 11:37:43 -423.562476 6.457094 BFGS: 156 11:37:43 -423.922815 6.521893 BFGS: 157 11:37:43 -424.276690 6.559121 BFGS: 158 11:37:43 -424.610018 6.573223 BFGS: 159 11:37:43 -424.932217 6.559733 BFGS: 160 11:37:43 -425.234479 6.510523 BFGS: 161 11:37:43 -425.519841 6.428036 BFGS: 162 11:37:43 -425.784322 6.294976 BFGS: 163 11:37:43 -426.027501 6.123798 BFGS: 164 11:37:43 -426.246411 5.881146 BFGS: 165 11:37:43 -426.444801 5.577545 BFGS: 166 11:37:43 -426.621424 5.180210 BFGS: 167 11:37:43 -426.784046 4.670096 BFGS: 168 11:37:43 -426.937383 4.085501 BFGS: 169 11:37:43 -427.109168 3.405192 BFGS: 170 11:37:43 -427.311941 2.842698 BFGS: 171 11:37:43 -427.517768 2.062824 BFGS: 172 11:37:43 -427.660413 1.408339 BFGS: 173 11:37:43 -427.728142 0.991570 BFGS: 174 11:37:43 -427.778513 0.836498 BFGS: 175 11:37:44 -427.823800 0.665696 BFGS: 176 11:37:44 -427.845206 0.659891 BFGS: 177 11:37:44 -427.861970 0.465801 BFGS: 178 11:37:44 -427.868725 0.263665 BFGS: 179 11:37:44 -427.871142 0.242454 BFGS: 180 11:37:44 -427.872379 0.134469 BFGS: 181 11:37:44 -427.872850 0.062214 BFGS: 182 11:37:44 -427.873021 0.056081 BFGS: 183 11:37:44 -427.873127 0.042774 BFGS: 184 11:37:44 -427.873191 0.021706 BFGS: 185 11:37:44 -427.873216 0.016823 BFGS: 186 11:37:44 -427.873227 0.014002 BFGS: 187 11:37:44 -427.873233 0.006090 BFGS: 188 11:37:44 -427.873235 0.003727 BFGS: 189 11:37:44 -427.873235 0.002200 BFGS: 190 11:37:44 -427.873235 0.000976 BFGS: 191 11:37:44 -427.873235 0.000828 BFGS: 192 11:37:45 -427.873235 0.000554 BFGS: 193 11:37:45 -427.873235 0.000314 BFGS: 194 11:37:45 -427.873235 0.000193 BFGS: 195 11:37:45 -427.873235 0.000111 BFGS: 196 11:37:45 -427.873235 0.000058 BFGS: 197 11:37:45 -427.873235 0.000036 BFGS: 198 11:37:45 -427.873235 0.000031 BFGS: 199 11:37:45 -427.873235 0.000023 BFGS: 200 11:37:45 -427.873235 0.000013 BFGS: 201 11:37:45 -427.873235 0.000006 BFGS: 202 11:37:45 -427.873235 0.000002 BFGS: 203 11:37:45 -427.873235 0.000001 BFGS: 204 11:37:45 -427.873235 0.000001 BFGS: 205 11:37:45 -427.873235 0.000001 BFGS: 206 11:37:45 -427.873235 0.000000 BFGS: 207 11:37:45 -427.873235 0.000000 BFGS: 208 11:37:45 -427.873235 0.000000 BFGS: 209 11:37:45 -427.873235 0.000000 BFGS: 210 11:37:45 -427.873235 0.000000 BFGS: 211 11:37:45 -427.873235 0.000000 BFGS: 212 11:37:45 -427.873235 0.000000 BFGS: 213 11:37:45 -427.873235 0.000000 BFGS: 214 11:37:45 -427.873235 0.000000 BFGS: 215 11:37:45 -427.873235 0.000000 BFGS: 216 11:37:46 -427.873235 0.000000 BFGS: 217 11:37:46 -427.873235 0.000000 BFGS: 218 11:37:46 -427.873235 0.000000 BFGS: 219 11:37:46 -427.873235 0.000000 BFGS: 220 11:37:46 -427.873235 0.000000 BFGS: 221 11:37:46 -427.873235 0.000000 BFGS: 222 11:37:46 -427.873235 0.000000 BFGS: 223 11:37:46 -427.873235 0.000000 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