element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 16:54:44 -109.552006 1.386684 BFGS: 1 16:54:45 -109.736718 1.246311 BFGS: 2 16:54:45 -110.127533 0.885131 BFGS: 3 16:54:46 -110.405616 0.500682 BFGS: 4 16:54:46 -110.544013 0.426769 BFGS: 5 16:54:46 -110.562276 0.406737 BFGS: 6 16:54:47 -110.582351 0.379050 BFGS: 7 16:54:48 -110.601644 0.337529 BFGS: 8 16:54:48 -110.640573 0.270903 BFGS: 9 16:54:49 -110.670310 0.215540 BFGS: 10 16:54:50 -110.690284 0.237414 BFGS: 11 16:54:50 -110.705720 0.239764 BFGS: 12 16:54:51 -110.730334 0.208520 BFGS: 13 16:54:51 -110.755060 0.197876 BFGS: 14 16:54:51 -110.780160 0.156639 BFGS: 15 16:54:52 -110.788940 0.075672 BFGS: 16 16:54:53 -110.791757 0.049783 BFGS: 17 16:54:53 -110.792569 0.034971 BFGS: 18 16:54:53 -110.792979 0.023124 BFGS: 19 16:54:54 -110.793497 0.022634 BFGS: 20 16:54:54 -110.793867 0.023744 BFGS: 21 16:54:55 -110.794168 0.025141 BFGS: 22 16:54:55 -110.794444 0.024257 BFGS: 23 16:54:55 -110.794675 0.023821 BFGS: 24 16:54:56 -110.794870 0.022836 BFGS: 25 16:54:56 -110.794955 0.020112 BFGS: 26 16:54:57 -110.794972 0.021231 BFGS: 27 16:54:58 -110.795013 0.022412 BFGS: 28 16:54:59 -110.795072 0.023123 BFGS: 29 16:55:00 -110.795302 0.022950 BFGS: 30 16:55:01 -110.795860 0.019128 BFGS: 31 16:55:02 -110.796153 0.015254 BFGS: 32 16:55:03 -110.796467 0.008340 BFGS: 33 16:55:04 -110.796564 0.003777 BFGS: 34 16:55:04 -110.796590 0.000890 BFGS: 35 16:55:05 -110.796591 0.000148 BFGS: 36 16:55:06 -110.796591 0.000029 BFGS: 37 16:55:06 -110.796591 0.000009 BFGS: 38 16:55:07 -110.796591 0.000002 BFGS: 39 16:55:07 -110.796591 0.000000 BFGS: 40 16:55:08 -110.796591 0.000000 BFGS: 41 16:55:08 -110.796591 0.000000 Minimization converged after 41 steps. Maximum force component: 6.0845531389659965e-09 eV/Angstrom Maximum stress component: 6.275555661538353e-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', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.20841114e-52 1.98669105e-52 5.00000000e-01] [5.38926056e-01 7.78521127e-02 2.50000000e-01] [9.22147887e-01 4.61073944e-01 2.50000000e-01] [5.38926056e-01 4.61073944e-01 2.50000000e-01] [4.61073944e-01 9.22147887e-01 7.50000000e-01] [7.78521127e-02 5.38926056e-01 7.50000000e-01] [4.61073944e-01 5.38926056e-01 7.50000000e-01] [1.93625187e-01 3.87250375e-01 4.40023222e-01] [6.12749625e-01 8.06374813e-01 4.40023222e-01] [1.93625187e-01 8.06374813e-01 4.40023222e-01] [8.06374813e-01 6.12749625e-01 9.40023222e-01] [3.87250375e-01 1.93625187e-01 9.40023222e-01] [8.06374813e-01 1.93625187e-01 9.40023222e-01] [3.87250375e-01 1.93625187e-01 5.59976778e-01] [8.06374813e-01 6.12749625e-01 5.59976778e-01] [8.06374813e-01 1.93625187e-01 5.59976778e-01] [6.12749625e-01 8.06374813e-01 5.99767777e-02] [1.93625187e-01 3.87250375e-01 5.99767777e-02] [1.93625187e-01 8.06374813e-01 5.99767777e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.85442452e-01 7.70884904e-01 2.50000000e-01] [2.29115096e-01 1.14557548e-01 2.50000000e-01] [8.85442452e-01 1.14557548e-01 2.50000000e-01] [1.14557548e-01 2.29115096e-01 7.50000000e-01] [7.70884904e-01 8.85442452e-01 7.50000000e-01] [1.14557548e-01 8.85442452e-01 7.50000000e-01]] cellpar = Cell([[7.767294392325669, -1.599065364486654e-17, -3.9775055514332336e-38], [-3.8836471961628347, 6.7266742624264415, -3.431009805276382e-37], [1.6057884680356823e-36, -3.33113415570705e-36, 7.618933004772231]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.28395787e-25 -1.36866347e-09 -3.13035333e-32] [ 1.18529734e-09 6.84331736e-10 -3.13035333e-32] [-1.18529734e-09 6.84331736e-10 -3.13035333e-32] [-2.28395787e-25 1.36866347e-09 -7.38565735e-47] [-1.18529734e-09 -6.84331736e-10 4.29980023e-47] [ 1.18529734e-09 -6.84331736e-10 3.08585712e-47] [ 1.89054575e-26 -1.73156656e-09 -1.40907542e-09] [ 1.49958063e-09 8.65783280e-10 -1.40907542e-09] [-1.49958063e-09 8.65783280e-10 -1.40907542e-09] [-2.19685312e-25 1.73156656e-09 -1.40907542e-09] [-1.49958063e-09 -8.65783280e-10 -1.40907542e-09] [ 1.49958063e-09 -8.65783280e-10 -1.40907542e-09] [-1.49958063e-09 -8.65783280e-10 1.40907542e-09] [-1.89054575e-26 1.73156656e-09 1.40907542e-09] [ 1.49958063e-09 -8.65783280e-10 1.40907542e-09] [ 1.49958063e-09 8.65783280e-10 1.40907542e-09] [ 1.89054575e-26 -1.73156656e-09 1.40907542e-09] [-1.49958063e-09 8.65783280e-10 1.40907542e-09] [-3.54622272e-68 7.35647557e-68 -1.68256491e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.21839325e-25 6.08455314e-09 -2.19124733e-31] [-5.26937759e-09 -3.04227657e-09 4.06945932e-31] [ 5.26937759e-09 -3.04227657e-09 3.75642399e-31] [-1.79720383e-25 -6.08455314e-09 -5.00856532e-31] [ 5.26937759e-09 3.04227657e-09 2.50428266e-31] [-5.26937759e-09 3.04227657e-09 2.50428266e-31]] stress = [ 6.27555566e-11 6.27555566e-11 -2.81759535e-11 -2.40505996e-34 -1.38856201e-34 1.46186139e-26] energy per atom = -3.957021119092366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0