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 18:14:40 -109.552006 1.3867 BFGS: 1 18:14:40 -109.736718 1.2463 BFGS: 2 18:14:40 -110.127533 0.8851 BFGS: 3 18:14:40 -110.405616 0.5007 BFGS: 4 18:14:40 -110.544013 0.4268 BFGS: 5 18:14:40 -110.562276 0.4067 BFGS: 6 18:14:40 -110.582351 0.3790 BFGS: 7 18:14:40 -110.601644 0.3375 BFGS: 8 18:14:40 -110.640573 0.2709 BFGS: 9 18:14:40 -110.670310 0.2155 BFGS: 10 18:14:40 -110.690284 0.2374 BFGS: 11 18:14:40 -110.705720 0.2398 BFGS: 12 18:14:40 -110.730334 0.2085 BFGS: 13 18:14:40 -110.755060 0.1979 BFGS: 14 18:14:40 -110.780160 0.1566 BFGS: 15 18:14:40 -110.788940 0.0757 BFGS: 16 18:14:40 -110.791757 0.0498 BFGS: 17 18:14:40 -110.792569 0.0350 BFGS: 18 18:14:40 -110.792979 0.0231 BFGS: 19 18:14:40 -110.793497 0.0226 BFGS: 20 18:14:40 -110.793867 0.0237 BFGS: 21 18:14:40 -110.794168 0.0251 BFGS: 22 18:14:40 -110.794444 0.0243 BFGS: 23 18:14:40 -110.794675 0.0238 BFGS: 24 18:14:40 -110.794870 0.0228 BFGS: 25 18:14:40 -110.794955 0.0201 BFGS: 26 18:14:40 -110.794972 0.0212 BFGS: 27 18:14:40 -110.795013 0.0224 BFGS: 28 18:14:40 -110.795072 0.0231 BFGS: 29 18:14:40 -110.795302 0.0230 BFGS: 30 18:14:40 -110.795860 0.0191 BFGS: 31 18:14:40 -110.796153 0.0153 BFGS: 32 18:14:40 -110.796467 0.0083 BFGS: 33 18:14:40 -110.796564 0.0038 BFGS: 34 18:14:40 -110.796590 0.0009 BFGS: 35 18:14:40 -110.796591 0.0001 BFGS: 36 18:14:40 -110.796591 0.0000 BFGS: 37 18:14:40 -110.796591 0.0000 BFGS: 38 18:14:40 -110.796591 0.0000 BFGS: 39 18:14:40 -110.796591 0.0000 BFGS: 40 18:14:40 -110.796591 0.0000 BFGS: 41 18:14:40 -110.796591 0.0000 Minimization converged after 41 steps. Maximum force component: 6.084568751742629e-09 eV/Angstrom Maximum stress component: 6.27564758642746e-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] [1.49718449e-53 2.23502743e-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([[7.767294392325671, -8.79908180061211e-18, -1.5915068361987102e-38], [-3.8836471961628356, 6.726674262426446, -1.98209254609979e-36], [-1.2532914440663826e-36, 1.747276673846126e-36, 7.61893300477223]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.27213145e-25 -1.36866635e-09 -1.56517666e-32] [ 1.18529983e-09 6.84333177e-10 1.56517666e-32] [-1.18529983e-09 6.84333177e-10 -2.00027596e-46] [ 2.27213145e-25 1.36866635e-09 -4.04912514e-46] [-1.18529983e-09 -6.84333177e-10 2.04884918e-46] [ 1.18529983e-09 -6.84333177e-10 2.00027596e-46] [-9.97730825e-26 -1.73157927e-09 -1.40906997e-09] [ 1.49959164e-09 8.65789634e-10 -1.40906997e-09] [-1.49959164e-09 8.65789634e-10 -1.40906997e-09] [ 9.97730825e-26 1.73157927e-09 -1.40906997e-09] [-1.49959164e-09 -8.65789634e-10 -1.40906997e-09] [ 1.49959164e-09 -8.65789634e-10 -1.40906997e-09] [-1.49959164e-09 -8.65789634e-10 1.40906997e-09] [ 9.97730825e-26 1.73157927e-09 1.40906997e-09] [ 1.49959164e-09 -8.65789634e-10 1.40906997e-09] [ 1.49959164e-09 8.65789634e-10 1.40906997e-09] [-9.97730825e-26 -1.73157927e-09 1.40906997e-09] [-1.49959164e-09 8.65789634e-10 1.40906997e-09] [ 1.91478590e-31 -1.10550216e-31 9.39105998e-32] [-1.91478590e-31 1.10550216e-31 -6.26070665e-32] [ 1.37365586e-24 6.08456875e-09 1.56517666e-32] [-5.26939111e-09 -3.04228438e-09 -1.56517666e-32] [ 5.26939111e-09 -3.04228438e-09 8.89246422e-46] [-9.84126746e-25 -6.08456875e-09 1.80008665e-45] [ 5.26939111e-09 3.04228438e-09 -9.10840227e-46] [-5.26939111e-09 3.04228438e-09 -8.89246422e-46]] stress = [ 6.27564759e-11 6.27564759e-11 -2.81752306e-11 -1.60337330e-34 1.00101824e-47 -4.96186626e-27] energy per atom = -3.9570211190923676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0