element(s): ['Fe', 'Ti'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.83414724 0.25 ] [0.25214904 0.08621228 0.25 ] [0. 0.33486069 0.06069819]] spacegroup = 63 cell = [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]] ========================================= Step Time Energy fmax BFGS: 0 15:52:08 -114.845409 1.902758 BFGS: 1 15:52:08 -114.999660 1.861963 BFGS: 2 15:52:08 -115.267596 1.785516 BFGS: 3 15:52:08 -115.518618 1.707359 BFGS: 4 15:52:09 -115.754653 1.627817 BFGS: 5 15:52:09 -115.976952 1.546859 BFGS: 6 15:52:09 -116.186316 1.464792 BFGS: 7 15:52:09 -116.383245 1.381681 BFGS: 8 15:52:10 -116.568024 1.297604 BFGS: 9 15:52:10 -116.740786 1.212585 BFGS: 10 15:52:10 -116.901551 1.126628 BFGS: 11 15:52:10 -117.050267 1.039729 BFGS: 12 15:52:10 -117.186827 0.951876 BFGS: 13 15:52:10 -117.311089 0.863058 BFGS: 14 15:52:10 -117.422890 0.773264 BFGS: 15 15:52:10 -117.522052 0.682488 BFGS: 16 15:52:10 -117.608395 0.590730 BFGS: 17 15:52:10 -117.681736 0.498002 BFGS: 18 15:52:10 -117.741900 0.404331 BFGS: 19 15:52:10 -117.788727 0.309768 BFGS: 20 15:52:10 -117.822083 0.214413 BFGS: 21 15:52:11 -117.841890 0.118478 BFGS: 22 15:52:11 -117.848285 0.080964 BFGS: 23 15:52:11 -117.848922 0.082805 BFGS: 24 15:52:11 -117.850949 0.072574 BFGS: 25 15:52:11 -117.851115 0.067014 BFGS: 26 15:52:11 -117.851648 0.051289 BFGS: 27 15:52:11 -117.852386 0.056512 BFGS: 28 15:52:11 -117.853631 0.052644 BFGS: 29 15:52:11 -117.854759 0.043043 BFGS: 30 15:52:11 -117.855433 0.033916 BFGS: 31 15:52:11 -117.855680 0.019415 BFGS: 32 15:52:11 -117.855776 0.011873 BFGS: 33 15:52:12 -117.855838 0.014783 BFGS: 34 15:52:12 -117.855904 0.018269 BFGS: 35 15:52:12 -117.855987 0.018449 BFGS: 36 15:52:12 -117.856073 0.013090 BFGS: 37 15:52:12 -117.856121 0.005502 BFGS: 38 15:52:12 -117.856133 0.004002 BFGS: 39 15:52:12 -117.856135 0.003197 BFGS: 40 15:52:12 -117.856136 0.001860 BFGS: 41 15:52:12 -117.856137 0.000755 BFGS: 42 15:52:13 -117.856137 0.000546 BFGS: 43 15:52:13 -117.856137 0.000382 BFGS: 44 15:52:13 -117.856137 0.000284 BFGS: 45 15:52:13 -117.856137 0.000253 BFGS: 46 15:52:13 -117.856137 0.000264 BFGS: 47 15:52:14 -117.856137 0.000281 BFGS: 48 15:52:14 -117.856137 0.000296 BFGS: 49 15:52:15 -117.856137 0.000297 BFGS: 50 15:52:15 -117.856137 0.000252 BFGS: 51 15:52:15 -117.856137 0.000151 BFGS: 52 15:52:16 -117.856137 0.000074 BFGS: 53 15:52:16 -117.856137 0.000014 BFGS: 54 15:52:16 -117.856137 0.000001 BFGS: 55 15:52:17 -117.856137 0.000000 BFGS: 56 15:52:17 -117.856137 0.000000 Minimization converged after 56 steps. Maximum force component: 2.336753924305973e-09 eV/Angstrom Maximum stress component: 3.1850721939274323e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.13535142e-36 8.31016081e-01 2.50000000e-01] [8.08140887e-37 1.68983919e-01 7.50000000e-01] [5.00000000e-01 3.31016081e-01 2.50000000e-01] [5.00000000e-01 6.68983919e-01 7.50000000e-01] [2.53475879e-01 8.44919595e-02 2.50000000e-01] [7.46524121e-01 9.15508040e-01 7.50000000e-01] [7.46524121e-01 8.44919595e-02 2.50000000e-01] [2.53475879e-01 9.15508040e-01 7.50000000e-01] [7.53475879e-01 5.84491960e-01 2.50000000e-01] [2.46524121e-01 4.15508040e-01 7.50000000e-01] [2.46524121e-01 5.84491960e-01 2.50000000e-01] [7.53475879e-01 4.15508040e-01 7.50000000e-01] [0.00000000e+00 3.33333333e-01 6.33276389e-02] [0.00000000e+00 6.66666667e-01 5.63327639e-01] [0.00000000e+00 3.33333333e-01 4.36672361e-01] [6.46797758e-37 6.66666667e-01 9.36672361e-01] [5.00000000e-01 8.33333333e-01 6.33276389e-02] [5.00000000e-01 1.66666667e-01 5.63327639e-01] [5.00000000e-01 8.33333333e-01 4.36672361e-01] [5.00000000e-01 1.66666667e-01 9.36672361e-01]] cellpar = Cell([[4.832038461072633, -9.411185182027484e-37, 0.0], [-1.9992628627598454e-36, 8.36933611929689, 0.0], [0.0, 0.0, 7.874826066523593]]) 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] [-1.94815692e-46 8.15539588e-10 2.42661813e-32] [ 1.94815692e-46 -8.15539588e-10 9.70647253e-32] [-1.94815692e-46 8.15539588e-10 7.27985440e-32] [ 1.94815692e-46 -8.15539588e-10 4.85323627e-32] [-1.42027393e-09 8.02132254e-10 0.00000000e+00] [ 1.42027393e-09 -8.02132254e-10 -4.85323627e-32] [ 1.42027393e-09 8.02132254e-10 6.06654533e-32] [-1.42027393e-09 -8.02132254e-10 0.00000000e+00] [-1.42027393e-09 8.02132254e-10 2.42661813e-32] [ 1.42027393e-09 -8.02132254e-10 -4.85323627e-32] [ 1.42027393e-09 8.02132254e-10 6.97652713e-32] [-1.42027393e-09 -8.02132254e-10 0.00000000e+00] [-1.38044706e-46 5.77884264e-10 2.33675392e-09] [ 1.38044706e-46 -5.77884264e-10 2.33675392e-09] [-1.38044706e-46 5.77884264e-10 -2.33675392e-09] [ 1.38044706e-46 -5.77884264e-10 -2.33675392e-09] [-1.38044706e-46 5.77884264e-10 2.33675392e-09] [ 1.38044706e-46 -5.77884264e-10 2.33675392e-09] [-1.38044706e-46 5.77884264e-10 -2.33675392e-09] [ 1.38044706e-46 -5.77884264e-10 -2.33675392e-09]] stress = [ 1.15615518e-10 2.07101542e-10 3.18507219e-10 0.00000000e+00 0.00000000e+00 -1.20798763e-46] energy per atom = -4.910672392475983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.