element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 14:38:59 -101.431189 0.992188 BFGS: 1 14:39:00 -101.639769 0.956157 BFGS: 2 14:39:00 -102.018374 0.922119 BFGS: 3 14:39:00 -102.153477 0.909146 BFGS: 4 14:39:00 -102.255491 0.887838 BFGS: 5 14:39:00 -102.362798 0.861119 BFGS: 6 14:39:00 -102.475407 0.830901 BFGS: 7 14:39:00 -102.589826 0.798248 BFGS: 8 14:39:00 -102.702980 0.763854 BFGS: 9 14:39:00 -102.812555 0.728224 BFGS: 10 14:39:00 -102.916944 0.691738 BFGS: 11 14:39:00 -103.015109 0.654692 BFGS: 12 14:39:00 -103.106425 0.617320 BFGS: 13 14:39:01 -103.190555 0.579809 BFGS: 14 14:39:01 -103.267346 0.542331 BFGS: 15 14:39:01 -103.336764 0.504994 BFGS: 16 14:39:01 -103.398845 0.467890 BFGS: 17 14:39:01 -103.453673 0.431101 BFGS: 18 14:39:01 -103.501359 0.394694 BFGS: 19 14:39:01 -103.542034 0.358725 BFGS: 20 14:39:01 -103.575849 0.323243 BFGS: 21 14:39:02 -103.602981 0.288299 BFGS: 22 14:39:02 -103.623654 0.253951 BFGS: 23 14:39:02 -103.638186 0.220295 BFGS: 24 14:39:02 -103.647141 0.187527 BFGS: 25 14:39:02 -103.651592 0.162459 BFGS: 26 14:39:02 -103.655109 0.151043 BFGS: 27 14:39:02 -103.665179 0.132935 BFGS: 28 14:39:02 -103.675962 0.128304 BFGS: 29 14:39:02 -103.686976 0.143947 BFGS: 30 14:39:02 -103.696533 0.151018 BFGS: 31 14:39:02 -103.707266 0.143599 BFGS: 32 14:39:02 -103.718704 0.123352 BFGS: 33 14:39:02 -103.726201 0.098705 BFGS: 34 14:39:02 -103.731778 0.072972 BFGS: 35 14:39:03 -103.735396 0.060595 BFGS: 36 14:39:03 -103.736812 0.060479 BFGS: 37 14:39:03 -103.738154 0.063893 BFGS: 38 14:39:03 -103.739878 0.072035 BFGS: 39 14:39:04 -103.741411 0.063918 BFGS: 40 14:39:04 -103.742751 0.047820 BFGS: 41 14:39:04 -103.743657 0.046041 BFGS: 42 14:39:04 -103.744210 0.052268 BFGS: 43 14:39:04 -103.744623 0.059100 BFGS: 44 14:39:04 -103.745214 0.066254 BFGS: 45 14:39:04 -103.746287 0.073486 BFGS: 46 14:39:05 -103.747942 0.076664 BFGS: 47 14:39:05 -103.749641 0.070664 BFGS: 48 14:39:05 -103.750800 0.059015 BFGS: 49 14:39:05 -103.751707 0.058979 BFGS: 50 14:39:05 -103.753057 0.057246 BFGS: 51 14:39:05 -103.755695 0.051369 BFGS: 52 14:39:06 -103.758723 0.052407 BFGS: 53 14:39:06 -103.762109 0.050698 BFGS: 54 14:39:06 -103.765203 0.045575 BFGS: 55 14:39:06 -103.767822 0.038491 BFGS: 56 14:39:06 -103.769953 0.030124 BFGS: 57 14:39:06 -103.771561 0.021909 BFGS: 58 14:39:06 -103.772612 0.014610 BFGS: 59 14:39:07 -103.773073 0.006455 BFGS: 60 14:39:07 -103.773100 0.005978 BFGS: 61 14:39:07 -103.773109 0.005528 BFGS: 62 14:39:07 -103.773133 0.005237 BFGS: 63 14:39:07 -103.773153 0.005339 BFGS: 64 14:39:07 -103.773171 0.004325 BFGS: 65 14:39:08 -103.773178 0.004030 BFGS: 66 14:39:08 -103.773179 0.004352 BFGS: 67 14:39:09 -103.773180 0.004428 BFGS: 68 14:39:09 -103.773182 0.004501 BFGS: 69 14:39:09 -103.773187 0.004556 BFGS: 70 14:39:09 -103.773199 0.004553 BFGS: 71 14:39:09 -103.773228 0.004352 BFGS: 72 14:39:09 -103.773288 0.004982 BFGS: 73 14:39:09 -103.773378 0.005129 BFGS: 74 14:39:09 -103.773453 0.003115 BFGS: 75 14:39:09 -103.773477 0.000840 BFGS: 76 14:39:09 -103.773479 0.000069 BFGS: 77 14:39:09 -103.773479 0.000007 BFGS: 78 14:39:10 -103.773479 0.000001 BFGS: 79 14:39:10 -103.773479 0.000000 BFGS: 80 14:39:10 -103.773479 0.000000 BFGS: 81 14:39:10 -103.773479 0.000000 Minimization converged after 81 steps. Maximum force component: 7.925400723000187e-09 eV/Angstrom Maximum stress component: 1.4347980961682876e-10 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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.84942583e-01 0.00000000e+00 0.00000000e+00] [3.15057417e-01 0.00000000e+00 5.00000000e-01] [1.84942583e-01 5.00000000e-01 0.00000000e+00] [8.15057417e-01 5.00000000e-01 5.00000000e-01] [3.15057417e-01 0.00000000e+00 2.69482080e-36] [6.84942583e-01 0.00000000e+00 5.00000000e-01] [8.15057417e-01 5.00000000e-01 0.00000000e+00] [1.84942583e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.46079441e-01 9.43413543e-02] [0.00000000e+00 1.53920559e-01 5.94341354e-01] [0.00000000e+00 8.46079441e-01 4.05658646e-01] [1.67269173e-36 1.53920559e-01 9.05658646e-01] [5.00000000e-01 3.46079441e-01 9.43413543e-02] [5.00000000e-01 6.53920559e-01 5.94341354e-01] [5.00000000e-01 3.46079441e-01 4.05658646e-01] [5.00000000e-01 6.53920559e-01 9.05658646e-01] [6.86196221e-01 6.83078902e-01 2.50000000e-01] [3.13803779e-01 3.16921098e-01 7.50000000e-01] [3.13803779e-01 6.83078902e-01 2.50000000e-01] [6.86196221e-01 3.16921098e-01 7.50000000e-01] [1.86196221e-01 1.83078902e-01 2.50000000e-01] [8.13803779e-01 8.16921098e-01 7.50000000e-01] [8.13803779e-01 1.83078902e-01 2.50000000e-01] [1.86196221e-01 8.16921098e-01 7.50000000e-01] [0.00000000e+00 5.05284422e-01 2.50000000e-01] [0.00000000e+00 4.94715578e-01 7.50000000e-01] [5.00000000e-01 5.28442225e-03 2.50000000e-01] [5.00000000e-01 9.94715578e-01 7.50000000e-01]] cellpar = Cell([[7.959997391166214, -2.2691877896225406e-37, 0.0], [-2.6949428932570304e-36, 6.493448632305359, 0.0], [0.0, 0.0, 9.133322762695414]]) forces = [[-3.09316679e-09 8.81781234e-47 0.00000000e+00] [ 3.09316679e-09 -8.81781234e-47 -2.11081678e-32] [-3.09316679e-09 8.81781234e-47 0.00000000e+00] [ 3.09316679e-09 -8.81781234e-47 0.00000000e+00] [ 3.09316679e-09 -8.81781234e-47 0.00000000e+00] [-3.09316679e-09 8.81781234e-47 2.02286608e-32] [ 3.09316679e-09 -8.81781234e-47 0.00000000e+00] [-3.09316679e-09 2.50118543e-33 0.00000000e+00] [ 8.10763943e-46 -1.95353083e-09 5.59308175e-09] [-8.10763943e-46 1.95353083e-09 5.59308175e-09] [ 8.10763943e-46 -1.95353083e-09 -5.59308175e-09] [-8.10763943e-46 1.95353083e-09 -5.59308175e-09] [-3.06607947e-33 -1.95353083e-09 5.59308175e-09] [-8.10763943e-46 1.95353083e-09 5.59308175e-09] [ 8.10763943e-46 -1.95353083e-09 -5.59308175e-09] [-8.10763943e-46 1.95353083e-09 -5.59308175e-09] [-2.35315826e-09 6.90316499e-09 0.00000000e+00] [ 2.35315826e-09 -6.90316499e-09 -1.58311258e-32] [ 2.35315826e-09 6.90316499e-09 0.00000000e+00] [-2.35315826e-09 -6.90316499e-09 7.03605592e-33] [-2.35315826e-09 6.90316499e-09 0.00000000e+00] [ 2.35315826e-09 -6.90316499e-09 -3.51802796e-33] [ 2.35315826e-09 6.90316499e-09 0.00000000e+00] [-2.35315826e-09 -6.90316499e-09 9.67457689e-33] [ 3.28923867e-45 -7.92540072e-09 0.00000000e+00] [-3.28923867e-45 7.92540072e-09 4.39753495e-33] [ 2.45286357e-32 -7.92540072e-09 0.00000000e+00] [-2.45286357e-32 7.92540072e-09 -1.93491538e-32]] stress = [-2.88864996e-11 1.43479810e-10 9.71510551e-11 0.00000000e+00 0.00000000e+00 5.96172767e-35] energy per atom = -3.7061956840631374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "MnAl6" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.