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 16:02:48 -237.392055 15.702916 BFGS: 1 16:02:48 -239.839883 15.790115 BFGS: 2 16:02:48 -242.332698 15.876671 BFGS: 3 16:02:48 -244.876736 15.965391 BFGS: 4 16:02:48 -247.472458 16.050727 BFGS: 5 16:02:48 -250.111231 16.130821 BFGS: 6 16:02:48 -252.782785 16.205159 BFGS: 7 16:02:48 -255.436281 16.268555 BFGS: 8 16:02:48 -258.058393 16.321724 BFGS: 9 16:02:48 -260.638728 16.363369 BFGS: 10 16:02:49 -263.177866 16.396295 BFGS: 11 16:02:49 -265.684824 16.421753 BFGS: 12 16:02:49 -268.173832 16.438635 BFGS: 13 16:02:49 -270.652497 16.450692 BFGS: 14 16:02:49 -273.127205 16.457531 BFGS: 15 16:02:49 -275.598955 16.458641 BFGS: 16 16:02:49 -278.067302 16.455650 BFGS: 17 16:02:49 -280.533532 16.445230 BFGS: 18 16:02:50 -282.999472 16.428966 BFGS: 19 16:02:50 -285.488273 16.448816 BFGS: 20 16:02:50 -288.209398 16.439526 BFGS: 21 16:02:50 -290.701838 16.420037 BFGS: 22 16:02:50 -293.179690 16.389900 BFGS: 23 16:02:50 -295.633503 16.352384 BFGS: 24 16:02:50 -298.063261 16.308088 BFGS: 25 16:02:50 -300.469731 16.258545 BFGS: 26 16:02:51 -302.854017 16.202249 BFGS: 27 16:02:51 -305.216049 16.139935 BFGS: 28 16:02:51 -307.557506 16.070759 BFGS: 29 16:02:51 -309.878074 15.990896 BFGS: 30 16:02:51 -312.178499 15.904514 BFGS: 31 16:02:51 -314.458992 15.806686 BFGS: 32 16:02:52 -316.720446 15.698030 BFGS: 33 16:02:52 -318.964014 15.581495 BFGS: 34 16:02:52 -321.190364 15.447864 BFGS: 35 16:02:52 -323.400823 15.301074 BFGS: 36 16:02:52 -325.599032 15.140481 BFGS: 37 16:02:53 -327.782126 14.962225 BFGS: 38 16:02:53 -329.952929 14.769042 BFGS: 39 16:02:53 -332.111791 14.559896 BFGS: 40 16:02:54 -334.259584 14.334194 BFGS: 41 16:02:54 -336.397253 14.088877 BFGS: 42 16:02:54 -338.526541 13.825621 BFGS: 43 16:02:54 -340.645889 13.540534 BFGS: 44 16:02:54 -342.756380 13.230267 BFGS: 45 16:02:55 -344.853597 12.895830 BFGS: 46 16:02:55 -346.937802 12.527769 BFGS: 47 16:02:55 -349.002260 12.129261 BFGS: 48 16:02:55 -351.046839 11.688101 BFGS: 49 16:02:55 -353.060385 11.203679 BFGS: 50 16:02:56 -355.031675 10.657708 BFGS: 51 16:02:56 -356.934701 10.041561 BFGS: 52 16:02:56 -358.734296 9.333972 BFGS: 53 16:02:56 -360.405818 8.534975 BFGS: 54 16:02:56 -361.955702 7.802874 BFGS: 55 16:02:56 -363.324534 7.209173 BFGS: 56 16:02:57 -364.553733 6.627075 BFGS: 57 16:02:57 -365.643893 6.015244 BFGS: 58 16:02:57 -366.606337 5.503992 BFGS: 59 16:02:58 -367.457301 5.111719 BFGS: 60 16:02:58 -368.210512 4.715008 BFGS: 61 16:02:58 -368.886563 4.363979 BFGS: 62 16:02:58 -369.508762 4.051651 BFGS: 63 16:02:59 -370.092773 3.776240 BFGS: 64 16:02:59 -370.659545 3.525653 BFGS: 65 16:02:59 -371.220809 3.492760 BFGS: 66 16:03:00 -371.780985 3.758637 BFGS: 67 16:03:00 -372.341943 4.059421 BFGS: 68 16:03:00 -372.899545 4.362954 BFGS: 69 16:03:00 -373.441748 4.752628 BFGS: 70 16:03:01 -373.955767 5.146633 BFGS: 71 16:03:01 -374.471382 5.367193 BFGS: 72 16:03:01 -374.985643 5.467749 BFGS: 73 16:03:02 -375.502873 5.321910 BFGS: 74 16:03:02 -376.020637 5.469692 BFGS: 75 16:03:02 -376.536884 6.095743 BFGS: 76 16:03:02 -377.047236 6.748738 BFGS: 77 16:03:03 -377.548257 7.338469 BFGS: 78 16:03:03 -378.018085 7.921451 BFGS: 79 16:03:03 -378.446437 8.401330 BFGS: 80 16:03:03 -378.835019 8.730782 BFGS: 81 16:03:03 -379.241542 8.978977 BFGS: 82 16:03:04 -379.661031 9.042536 BFGS: 83 16:03:04 -380.187033 8.783866 BFGS: 84 16:03:04 -380.792336 8.369257 BFGS: 85 16:03:05 -381.430721 7.880784 BFGS: 86 16:03:05 -382.116314 7.369582 BFGS: 87 16:03:05 -382.816155 6.924191 BFGS: 88 16:03:05 -383.374591 6.286597 BFGS: 89 16:03:06 -384.080269 5.728268 BFGS: 90 16:03:06 -384.784887 5.831895 BFGS: 91 16:03:07 -385.485963 6.744537 BFGS: 92 16:03:07 -386.185101 7.507215 BFGS: 93 16:03:07 -386.874429 8.157853 BFGS: 94 16:03:07 -387.554422 8.906077 BFGS: 95 16:03:07 -388.227254 9.181506 BFGS: 96 16:03:07 -388.885588 10.038799 BFGS: 97 16:03:07 -389.541586 9.822712 BFGS: 98 16:03:07 -390.184010 10.656184 BFGS: 99 16:03:07 -390.825195 10.532582 BFGS: 100 16:03:07 -391.467201 10.752477 BFGS: 101 16:03:07 -392.106541 10.997421 BFGS: 102 16:03:07 -392.758762 10.738792 BFGS: 103 16:03:07 -393.407151 11.080311 BFGS: 104 16:03:07 -394.074563 10.821544 BFGS: 105 16:03:08 -394.743830 10.831747 BFGS: 106 16:03:08 -395.435623 10.779671 BFGS: 107 16:03:08 -396.133940 10.531290 BFGS: 108 16:03:08 -396.859274 10.513039 BFGS: 109 16:03:08 -397.581337 10.091411 BFGS: 110 16:03:09 -398.335688 10.020808 BFGS: 111 16:03:09 -399.075791 9.423601 BFGS: 112 16:03:09 -399.851812 9.089407 BFGS: 113 16:03:09 -400.641377 8.665597 BFGS: 114 16:03:09 -401.474244 8.971096 BFGS: 115 16:03:09 -402.307990 9.204824 BFGS: 116 16:03:10 -403.080117 9.329334 BFGS: 117 16:03:10 -403.887060 9.373505 BFGS: 118 16:03:10 -404.748597 9.304962 BFGS: 119 16:03:10 -405.652213 9.070040 BFGS: 120 16:03:10 -406.541732 8.717188 BFGS: 121 16:03:10 -407.419271 8.334881 BFGS: 122 16:03:10 -408.184067 7.962975 BFGS: 123 16:03:10 -408.853652 7.695719 BFGS: 124 16:03:11 -409.478676 7.437360 BFGS: 125 16:03:11 -410.070833 7.245966 BFGS: 126 16:03:11 -410.629640 7.069627 BFGS: 127 16:03:11 -411.175335 6.930673 BFGS: 128 16:03:11 -411.693050 6.803117 BFGS: 129 16:03:11 -412.203597 6.695569 BFGS: 130 16:03:12 -412.694748 6.600541 BFGS: 131 16:03:12 -413.179192 6.516192 BFGS: 132 16:03:12 -413.652866 6.437021 BFGS: 133 16:03:12 -414.120115 6.368294 BFGS: 134 16:03:13 -414.582044 6.299582 BFGS: 135 16:03:13 -415.039118 6.237474 BFGS: 136 16:03:13 -415.493036 6.174831 BFGS: 137 16:03:14 -415.944343 6.115330 BFGS: 138 16:03:14 -416.392403 6.052396 BFGS: 139 16:03:14 -416.839837 5.988941 BFGS: 140 16:03:14 -417.283548 5.923267 BFGS: 141 16:03:15 -417.727148 5.854773 BFGS: 142 16:03:15 -418.166877 5.782998 BFGS: 143 16:03:16 -418.606537 5.705739 BFGS: 144 16:03:16 -419.042248 5.624918 BFGS: 145 16:03:16 -419.476328 5.533733 BFGS: 146 16:03:17 -419.907679 5.441459 BFGS: 147 16:03:17 -420.335015 5.423981 BFGS: 148 16:03:17 -420.759862 5.593213 BFGS: 149 16:03:17 -421.179017 5.751778 BFGS: 150 16:03:18 -421.594671 5.904100 BFGS: 151 16:03:18 -422.002990 6.040193 BFGS: 152 16:03:18 -422.405886 6.170140 BFGS: 153 16:03:19 -422.800427 6.279477 BFGS: 154 16:03:19 -423.184903 6.381165 BFGS: 155 16:03:19 -423.562476 6.457094 BFGS: 156 16:03:20 -423.922815 6.521893 BFGS: 157 16:03:20 -424.276690 6.559121 BFGS: 158 16:03:20 -424.610018 6.573223 BFGS: 159 16:03:20 -424.932217 6.559733 BFGS: 160 16:03:21 -425.234479 6.510523 BFGS: 161 16:03:21 -425.519841 6.428036 BFGS: 162 16:03:21 -425.784322 6.294976 BFGS: 163 16:03:22 -426.027501 6.123798 BFGS: 164 16:03:22 -426.246411 5.881146 BFGS: 165 16:03:22 -426.444801 5.577545 BFGS: 166 16:03:22 -426.621424 5.180210 BFGS: 167 16:03:23 -426.784046 4.670096 BFGS: 168 16:03:23 -426.937383 4.085501 BFGS: 169 16:03:23 -427.109168 3.405192 BFGS: 170 16:03:23 -427.311941 2.842698 BFGS: 171 16:03:24 -427.517768 2.062824 BFGS: 172 16:03:24 -427.660413 1.408339 BFGS: 173 16:03:24 -427.728142 0.991570 BFGS: 174 16:03:24 -427.778513 0.836498 BFGS: 175 16:03:25 -427.823800 0.665696 BFGS: 176 16:03:25 -427.845206 0.659891 BFGS: 177 16:03:25 -427.861970 0.465801 BFGS: 178 16:03:25 -427.868725 0.263665 BFGS: 179 16:03:25 -427.871142 0.242454 BFGS: 180 16:03:26 -427.872379 0.134469 BFGS: 181 16:03:26 -427.872850 0.062214 BFGS: 182 16:03:26 -427.873021 0.056081 BFGS: 183 16:03:26 -427.873127 0.042774 BFGS: 184 16:03:26 -427.873191 0.021706 BFGS: 185 16:03:26 -427.873216 0.016823 BFGS: 186 16:03:26 -427.873227 0.014002 BFGS: 187 16:03:27 -427.873233 0.006090 BFGS: 188 16:03:27 -427.873235 0.003727 BFGS: 189 16:03:27 -427.873235 0.002200 BFGS: 190 16:03:27 -427.873235 0.000976 BFGS: 191 16:03:27 -427.873235 0.000828 BFGS: 192 16:03:27 -427.873235 0.000554 BFGS: 193 16:03:27 -427.873235 0.000314 BFGS: 194 16:03:28 -427.873235 0.000193 BFGS: 195 16:03:28 -427.873235 0.000111 BFGS: 196 16:03:28 -427.873235 0.000058 BFGS: 197 16:03:28 -427.873235 0.000036 BFGS: 198 16:03:28 -427.873235 0.000031 BFGS: 199 16:03:28 -427.873235 0.000023 BFGS: 200 16:03:28 -427.873235 0.000013 BFGS: 201 16:03:28 -427.873235 0.000006 BFGS: 202 16:03:28 -427.873235 0.000002 BFGS: 203 16:03:29 -427.873235 0.000001 BFGS: 204 16:03:29 -427.873235 0.000001 BFGS: 205 16:03:29 -427.873235 0.000001 BFGS: 206 16:03:29 -427.873235 0.000000 BFGS: 207 16:03:29 -427.873235 0.000000 BFGS: 208 16:03:29 -427.873235 0.000000 BFGS: 209 16:03:29 -427.873235 0.000000 BFGS: 210 16:03:30 -427.873235 0.000000 BFGS: 211 16:03:30 -427.873235 0.000000 BFGS: 212 16:03:30 -427.873235 0.000000 BFGS: 213 16:03:30 -427.873235 0.000000 BFGS: 214 16:03:30 -427.873235 0.000000 BFGS: 215 16:03:30 -427.873235 0.000000 BFGS: 216 16:03:30 -427.873235 0.000000 BFGS: 217 16:03:30 -427.873235 0.000000 BFGS: 218 16:03:31 -427.873235 0.000000 BFGS: 219 16:03:31 -427.873235 0.000000 BFGS: 220 16:03:31 -427.873235 0.000000 BFGS: 221 16:03:31 -427.873235 0.000000 BFGS: 222 16:03:31 -427.873235 0.000000 BFGS: 223 16:03:31 -427.873235 0.000000 Minimization converged after 223 steps. Maximum force component: 9.075906474281805e-09 eV/Angstrom Maximum stress component: 3.01573769837307e-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([[6.307056887306439, -0.4333519303464092, -0.2764350765225963], [-0.3700416252742447, 7.39345915399233, 0.6689584923611834], [-0.273573492816341, -0.29640759909838493, 4.563151078864391]]) forces = [[-1.10769697e-09 1.19005453e-09 2.41441709e-09] [-7.02947779e-09 -2.60042185e-09 1.17527081e-09] [ 9.39623396e-11 1.56062617e-09 2.96474365e-10] [ 6.67714805e-09 5.14490706e-09 -1.44625437e-09] [ 2.03076117e-09 -1.77935747e-09 3.18105981e-09] [-4.39938262e-09 3.02275609e-09 1.01457601e-09] [ 2.95813644e-09 -4.63522056e-09 -6.36264452e-09] [ 8.71961081e-10 -2.28910256e-09 1.29307184e-09] [-7.30277436e-10 -3.20745424e-09 -2.44703040e-09] [ 6.38814234e-09 1.41235185e-09 -4.69709352e-09] [ 8.50503791e-10 -4.23697131e-09 -3.47002366e-09] [ 1.85413434e-09 -2.00359041e-09 2.33073824e-09] [-5.70134968e-09 6.74698377e-09 -3.28914623e-09] [-1.53034393e-09 1.67044621e-09 4.81088902e-09] [ 9.85715521e-10 1.05225231e-09 -1.47137506e-09] [-7.34186421e-10 3.47743959e-10 -6.84815288e-09] [ 6.68122685e-09 -1.41867279e-09 -1.95328772e-09] [ 4.71274138e-09 -7.12377635e-09 2.67283622e-09] [-4.02557511e-09 -1.35463052e-09 6.72252447e-09] [ 2.42245350e-09 7.79303066e-09 3.10803142e-09] [-9.07590647e-09 2.67764200e-09 2.33157879e-09] [-2.19268143e-09 -1.96960478e-09 6.33559004e-10]] stress = [ 2.76248571e-12 3.01573770e-11 -5.99914497e-12 -2.28259309e-11 1.85823153e-11 -1.22367657e-11] energy per atom = -19.44878342043867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0