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_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== 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 16:54:40 -122.595357 0.592507 BFGS: 1 16:54:40 -122.667672 0.531303 BFGS: 2 16:54:40 -122.946003 0.324172 BFGS: 3 16:54:41 -122.989060 0.253179 BFGS: 4 16:54:41 -122.993289 0.245460 BFGS: 5 16:54:41 -123.008794 0.195067 BFGS: 6 16:54:41 -123.011796 0.182724 BFGS: 7 16:54:42 -123.026604 0.128556 BFGS: 8 16:54:42 -123.038794 0.117562 BFGS: 9 16:54:43 -123.047432 0.073856 BFGS: 10 16:54:43 -123.049843 0.095709 BFGS: 11 16:54:43 -123.050477 0.096534 BFGS: 12 16:54:44 -123.051332 0.093426 BFGS: 13 16:54:44 -123.052392 0.089637 BFGS: 14 16:54:45 -123.054271 0.085540 BFGS: 15 16:54:45 -123.055992 0.085508 BFGS: 16 16:54:45 -123.057096 0.088903 BFGS: 17 16:54:46 -123.057779 0.091609 BFGS: 18 16:54:46 -123.058661 0.092277 BFGS: 19 16:54:47 -123.060049 0.087946 BFGS: 20 16:54:47 -123.061662 0.075956 BFGS: 21 16:54:48 -123.063032 0.060447 BFGS: 22 16:54:48 -123.064229 0.064835 BFGS: 23 16:54:48 -123.065682 0.054420 BFGS: 24 16:54:49 -123.067407 0.033587 BFGS: 25 16:54:49 -123.068636 0.022456 BFGS: 26 16:54:49 -123.068994 0.006624 BFGS: 27 16:54:49 -123.069025 0.001183 BFGS: 28 16:54:49 -123.069026 0.000151 BFGS: 29 16:54:49 -123.069026 0.000009 BFGS: 30 16:54:49 -123.069026 0.000001 BFGS: 31 16:54:50 -123.069026 0.000000 BFGS: 32 16:54:50 -123.069026 0.000000 Minimization converged after 32 steps. Maximum force component: 5.758760755025767e-09 eV/Angstrom Maximum stress component: 3.0498238401809793e-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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.24878474e-54 1.24975695e-53 5.00000000e-01] [5.39598929e-01 7.91978570e-02 2.50000000e-01] [9.20802143e-01 4.60401071e-01 2.50000000e-01] [5.39598929e-01 4.60401071e-01 2.50000000e-01] [4.60401071e-01 9.20802143e-01 7.50000000e-01] [7.91978570e-02 5.39598929e-01 7.50000000e-01] [4.60401071e-01 5.39598929e-01 7.50000000e-01] [1.96769503e-01 3.93539005e-01 4.44385273e-01] [6.06460995e-01 8.03230497e-01 4.44385273e-01] [1.96769503e-01 8.03230497e-01 4.44385273e-01] [8.03230497e-01 6.06460995e-01 9.44385273e-01] [3.93539005e-01 1.96769503e-01 9.44385273e-01] [8.03230497e-01 1.96769503e-01 9.44385273e-01] [3.93539005e-01 1.96769503e-01 5.55614727e-01] [8.03230497e-01 6.06460995e-01 5.55614727e-01] [8.03230497e-01 1.96769503e-01 5.55614727e-01] [6.06460995e-01 8.03230497e-01 5.56147274e-02] [1.96769503e-01 3.93539005e-01 5.56147274e-02] [1.96769503e-01 8.03230497e-01 5.56147274e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.76513681e-01 7.53027361e-01 2.50000000e-01] [2.46972639e-01 1.23486319e-01 2.50000000e-01] [8.76513681e-01 1.23486319e-01 2.50000000e-01] [1.23486319e-01 2.46972639e-01 7.50000000e-01] [7.53027361e-01 8.76513681e-01 7.50000000e-01] [1.23486319e-01 8.76513681e-01 7.50000000e-01]] cellpar = Cell([[7.71710764611269, 1.5350205324481331e-18, 3.0919245095253935e-37], [-3.858553823056345, 6.68321126527272, 1.068959015765716e-36], [-6.403746499847883e-37, 4.999472489906901e-37, 7.473003208503976]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03550490e-24 -5.75876076e-09 -1.05430782e-45] [ 4.98723311e-09 2.87938038e-09 3.07039587e-32] [-4.98723311e-09 2.87938038e-09 3.27336194e-46] [ 1.44909521e-24 5.75876076e-09 2.11089716e-32] [-4.98723311e-09 -2.87938038e-09 -1.91899742e-32] [ 4.98723311e-09 -2.87938038e-09 4.60559381e-32] [ 1.94321384e-25 2.75886370e-09 5.84533698e-11] [-2.38924605e-09 -1.37943185e-09 5.84533698e-11] [ 2.38924605e-09 -1.37943185e-09 5.84533698e-11] [ 2.11956326e-25 -2.75886370e-09 5.84533698e-11] [ 2.38924605e-09 1.37943185e-09 5.84533698e-11] [-2.38924605e-09 1.37943185e-09 5.84533698e-11] [ 2.38924605e-09 1.37943185e-09 -5.84533698e-11] [ 2.11956326e-25 -2.75886370e-09 -5.84533698e-11] [-2.38924605e-09 1.37943185e-09 -5.84533698e-11] [-2.38924605e-09 -1.37943185e-09 -5.84533698e-11] [-2.11956326e-25 2.75886370e-09 -5.84533698e-11] [ 2.38924605e-09 -1.37943185e-09 -5.84533698e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.75603478e-32 8.23769389e-32 1.31759371e-68] [ 1.06657233e-25 4.41606397e-10 8.08488316e-47] [-3.82442359e-10 -2.20803199e-10 -5.57472927e-47] [ 3.82442359e-10 -2.20803199e-10 -2.51015389e-47] [-5.67865939e-26 -4.41606397e-10 -3.07039587e-32] [ 3.82442359e-10 2.20803199e-10 5.57472927e-47] [-3.82442359e-10 2.20803199e-10 2.51015389e-47]] stress = [-3.04982384e-10 -3.04982384e-10 -1.42626160e-10 -1.97437702e-33 -3.95141535e-47 -1.58104887e-26] energy per atom = -3.823612505215888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0