element(s): ['Al', 'Mn'] 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: ['7.558', '0.85522625', '1.1647526', '0.45683708', '0.3269072', '0.14053222', '0.10014669', '0.81687291', '0.78577912'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0.3269072 0. 0. ] [0. 0.14053222 0.10014669] [0.31687291 0.28577912 0.25 ] [0. 0.45683708 0.25 ]] spacegroup = 63 cell = [[7.558, 0, 0], [0, 6.4638, 0], [0, 0, 8.8032]] ========================================= Step Time Energy fmax BFGS: 0 16:53:37 -129.300778 0.206698 BFGS: 1 16:53:37 -129.311112 0.201949 BFGS: 2 16:53:38 -129.361278 0.159388 BFGS: 3 16:53:38 -129.364099 0.153673 BFGS: 4 16:53:38 -129.372910 0.135500 BFGS: 5 16:53:38 -129.379257 0.123482 BFGS: 6 16:53:38 -129.383898 0.124783 BFGS: 7 16:53:39 -129.386158 0.129852 BFGS: 8 16:53:39 -129.388703 0.131820 BFGS: 9 16:53:39 -129.392679 0.134271 BFGS: 10 16:53:39 -129.397858 0.139383 BFGS: 11 16:53:39 -129.402933 0.147147 BFGS: 12 16:53:39 -129.407351 0.155483 BFGS: 13 16:53:40 -129.411555 0.162633 BFGS: 14 16:53:40 -129.416071 0.167216 BFGS: 15 16:53:40 -129.421073 0.167218 BFGS: 16 16:53:40 -129.426589 0.160710 BFGS: 17 16:53:40 -129.432284 0.167571 BFGS: 18 16:53:40 -129.438373 0.159471 BFGS: 19 16:53:40 -129.444733 0.141213 BFGS: 20 16:53:41 -129.451098 0.117378 BFGS: 21 16:53:41 -129.457169 0.109493 BFGS: 22 16:53:41 -129.462664 0.105694 BFGS: 23 16:53:41 -129.467360 0.096722 BFGS: 24 16:53:41 -129.471152 0.098230 BFGS: 25 16:53:41 -129.473917 0.098595 BFGS: 26 16:53:41 -129.475724 0.097720 BFGS: 27 16:53:42 -129.477545 0.095091 BFGS: 28 16:53:42 -129.478466 0.091873 BFGS: 29 16:53:42 -129.479400 0.086251 BFGS: 30 16:53:42 -129.480497 0.077010 BFGS: 31 16:53:42 -129.481659 0.064628 BFGS: 32 16:53:42 -129.482453 0.055107 BFGS: 33 16:53:42 -129.482930 0.050096 BFGS: 34 16:53:43 -129.483387 0.045935 BFGS: 35 16:53:43 -129.484093 0.038392 BFGS: 36 16:53:44 -129.484974 0.027205 BFGS: 37 16:53:44 -129.485642 0.027741 BFGS: 38 16:53:44 -129.485881 0.028321 BFGS: 39 16:53:44 -129.485940 0.028500 BFGS: 40 16:53:44 -129.485994 0.028384 BFGS: 41 16:53:45 -129.486123 0.027426 BFGS: 42 16:53:45 -129.486388 0.024294 BFGS: 43 16:53:45 -129.486854 0.021310 BFGS: 44 16:53:45 -129.487343 0.016895 BFGS: 45 16:53:45 -129.487575 0.006878 BFGS: 46 16:53:45 -129.487615 0.001378 BFGS: 47 16:53:45 -129.487617 0.000121 BFGS: 48 16:53:45 -129.487617 0.000026 BFGS: 49 16:53:46 -129.487617 0.000007 BFGS: 50 16:53:46 -129.487617 0.000001 BFGS: 51 16:53:46 -129.487617 0.000000 BFGS: 52 16:53:46 -129.487617 0.000000 Minimization converged after 52 steps. Maximum force component: 8.780570013614633e-09 eV/Angstrom Maximum stress component: 7.376345647796237e-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', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[3.22532942e-01 4.56087934e-36 0.00000000e+00] [6.77467058e-01 0.00000000e+00 5.00000000e-01] [8.22532942e-01 5.00000000e-01 0.00000000e+00] [1.77467058e-01 5.00000000e-01 5.00000000e-01] [6.77467058e-01 1.09085991e-35 1.64569209e-36] [3.22532942e-01 0.00000000e+00 5.00000000e-01] [1.77467058e-01 5.00000000e-01 0.00000000e+00] [8.22532942e-01 5.00000000e-01 5.00000000e-01] [1.17515007e-16 1.52327680e-01 9.42886073e-02] [1.17515007e-16 8.47672320e-01 5.94288607e-01] [1.17515007e-16 1.52327680e-01 4.05711393e-01] [1.17515007e-16 8.47672320e-01 9.05711393e-01] [5.00000000e-01 6.52327680e-01 9.42886073e-02] [5.00000000e-01 3.47672320e-01 5.94288607e-01] [5.00000000e-01 6.52327680e-01 4.05711393e-01] [5.00000000e-01 3.47672320e-01 9.05711393e-01] [3.17486476e-01 2.88769626e-01 2.50000000e-01] [6.82513524e-01 7.11230374e-01 7.50000000e-01] [6.82513524e-01 2.88769626e-01 2.50000000e-01] [3.17486476e-01 7.11230374e-01 7.50000000e-01] [8.17486476e-01 7.88769626e-01 2.50000000e-01] [1.82513524e-01 2.11230374e-01 7.50000000e-01] [1.82513524e-01 7.88769626e-01 2.50000000e-01] [8.17486476e-01 2.11230374e-01 7.50000000e-01] [1.17515007e-16 4.63630994e-01 2.50000000e-01] [1.17515007e-16 5.36369006e-01 7.50000000e-01] [5.00000000e-01 9.63630994e-01 2.50000000e-01] [5.00000000e-01 3.63690058e-02 7.50000000e-01]] cellpar = Cell([[7.583681056437499, -1.5050805793407933e-38, 0.0], [-1.695508540296771e-36, 6.658097803347563, 0.0], [0.0, 0.0, 8.558124158289447]]) forces = [[-3.87005569e-09 7.68063110e-48 -3.95576342e-32] [ 3.87005569e-09 -7.68063110e-48 1.05487025e-31] [-3.87005569e-09 -2.05168479e-32 -5.27435123e-32] [ 3.87005569e-09 -7.68063110e-48 1.05487025e-31] [ 3.87005569e-09 -7.68063110e-48 -5.93364513e-32] [-3.87005569e-09 7.68063110e-48 0.00000000e+00] [ 3.87005569e-09 2.05168479e-32 -5.27435123e-32] [-3.87005569e-09 7.68063110e-48 0.00000000e+00] [ 2.41689992e-46 -9.49093189e-10 -5.76409824e-09] [-2.41689992e-46 9.49093189e-10 -5.76409824e-09] [ 2.41689992e-46 -9.49093189e-10 5.76409824e-09] [-2.41689992e-46 9.49093189e-10 5.76409824e-09] [ 2.41689992e-46 -9.49093189e-10 -5.76409824e-09] [-2.41689992e-46 9.49093189e-10 -5.76409824e-09] [ 2.41689992e-46 -9.49093189e-10 5.76409824e-09] [-2.41689992e-46 9.49093189e-10 5.76409824e-09] [-8.78057001e-09 -1.77756895e-09 5.27435123e-32] [ 8.78057001e-09 1.77756895e-09 -5.27435123e-32] [ 8.78057001e-09 -1.77756895e-09 2.63717561e-32] [-8.78057001e-09 1.77756895e-09 -3.95576342e-32] [-8.78057001e-09 -1.77756895e-09 5.27435123e-32] [ 8.78057001e-09 1.77756895e-09 7.91152684e-32] [ 8.78057001e-09 -1.77756895e-09 -5.27435123e-32] [-8.78057001e-09 1.77756895e-09 -4.61505732e-32] [-2.17961116e-45 8.55912191e-09 0.00000000e+00] [ 2.17961116e-45 -8.55912191e-09 0.00000000e+00] [-2.17961116e-45 8.55912191e-09 0.00000000e+00] [ 2.17961116e-45 -8.55912191e-09 -3.95576342e-32]] stress = [-5.33782809e-11 -7.37634565e-11 -3.26553150e-11 0.00000000e+00 0.00000000e+00 -1.22056309e-34] energy per atom = -4.624557754422028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0