element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 15:33:34 -478.819233 0.810991 BFGS: 1 15:33:34 -479.226136 0.565424 BFGS: 2 15:33:34 -479.613083 0.110229 BFGS: 3 15:33:34 -479.626409 0.114559 BFGS: 4 15:33:34 -479.660328 0.105651 BFGS: 5 15:33:34 -479.676649 0.099390 BFGS: 6 15:33:34 -479.681912 0.093579 BFGS: 7 15:33:34 -479.682762 0.091526 BFGS: 8 15:33:35 -479.683543 0.089606 BFGS: 9 15:33:35 -479.685586 0.084676 BFGS: 10 15:33:35 -479.690129 0.073603 BFGS: 11 15:33:35 -479.697641 0.067807 BFGS: 12 15:33:35 -479.705176 0.069703 BFGS: 13 15:33:35 -479.712434 0.059677 BFGS: 14 15:33:35 -479.718340 0.038632 BFGS: 15 15:33:35 -479.720964 0.007862 BFGS: 16 15:33:35 -479.721071 0.002424 BFGS: 17 15:33:35 -479.721092 0.000105 BFGS: 18 15:33:35 -479.721092 0.000013 BFGS: 19 15:33:35 -479.721092 0.000000 BFGS: 20 15:33:35 -479.721092 0.000000 BFGS: 21 15:33:35 -479.721092 0.000000 Minimization converged after 21 steps. Maximum force component: 2.6674737394728773e-09 eV/Angstrom Maximum stress component: 2.1675457642596035e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 3.66981040e-33] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.46290855e-01 0.00000000e+00 2.50000000e-01] [7.53709145e-01 0.00000000e+00 7.50000000e-01] [2.53709145e-01 5.00000000e-01 2.50000000e-01] [2.46290855e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.46290855e-01 0.00000000e+00] [7.50000000e-01 7.53709145e-01 0.00000000e+00] [2.50000000e-01 2.53709145e-01 5.00000000e-01] [7.50000000e-01 2.46290855e-01 5.00000000e-01] [9.56545241e-33 2.50000000e-01 7.46290855e-01] [0.00000000e+00 7.50000000e-01 7.53709145e-01] [5.00000000e-01 2.50000000e-01 2.53709145e-01] [5.00000000e-01 7.50000000e-01 2.46290855e-01] [7.50000000e-01 9.96290855e-01 0.00000000e+00] [7.50000000e-01 3.70914491e-03 5.00000000e-01] [2.50000000e-01 5.03709145e-01 9.73113509e-33] [2.50000000e-01 4.96290855e-01 5.00000000e-01] [4.96290855e-01 5.00000000e-01 2.50000000e-01] [5.03709145e-01 0.00000000e+00 2.50000000e-01] [3.70914491e-03 5.00000000e-01 7.50000000e-01] [9.96290855e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.03709145e-01] [5.00000000e-01 2.50000000e-01 4.96290855e-01] [3.91605790e-33 7.50000000e-01 9.96290855e-01] [5.00000000e-01 7.50000000e-01 3.70914491e-03] [2.53709145e-01 2.60526909e-33 7.50000000e-01] [2.46290855e-01 0.00000000e+00 2.50000000e-01] [7.46290855e-01 5.00000000e-01 7.50000000e-01] [7.53709145e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.53709145e-01 5.00842349e-33] [2.50000000e-01 2.46290855e-01 0.00000000e+00] [7.50000000e-01 7.46290855e-01 5.00000000e-01] [2.50000000e-01 7.53709145e-01 5.00000000e-01] [6.99754512e-33 7.50000000e-01 2.53709145e-01] [2.11852329e-33 2.50000000e-01 2.46290855e-01] [5.00000000e-01 7.50000000e-01 7.46290855e-01] [5.00000000e-01 2.50000000e-01 7.53709145e-01] [7.50000000e-01 5.03709145e-01 5.00000000e-01] [7.50000000e-01 4.96290855e-01 0.00000000e+00] [2.50000000e-01 9.96290855e-01 5.00000000e-01] [2.50000000e-01 3.70914491e-03 0.00000000e+00] [3.70914491e-03 3.76398951e-33 2.50000000e-01] [9.96290855e-01 5.00000000e-01 2.50000000e-01] [4.96290855e-01 0.00000000e+00 7.50000000e-01] [5.03709145e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.96290855e-01] [0.00000000e+00 2.50000000e-01 3.70914491e-03] [5.00000000e-01 7.50000000e-01 5.03709145e-01] [0.00000000e+00 7.50000000e-01 4.96290855e-01] [1.25000000e-01 3.69558196e-01 8.80441804e-01] [3.75000000e-01 6.30441804e-01 3.80441804e-01] [8.75000000e-01 8.69558196e-01 6.19558196e-01] [6.25000000e-01 1.30441804e-01 1.19558196e-01] [8.80441804e-01 1.25000000e-01 3.69558196e-01] [3.80441804e-01 3.75000000e-01 6.30441804e-01] [6.19558196e-01 8.75000000e-01 8.69558196e-01] [1.19558196e-01 6.25000000e-01 1.30441804e-01] [3.69558196e-01 8.80441804e-01 1.25000000e-01] [6.30441804e-01 3.80441804e-01 3.75000000e-01] [8.69558196e-01 6.19558196e-01 8.75000000e-01] [1.30441804e-01 1.19558196e-01 6.25000000e-01] [1.19558196e-01 3.75000000e-01 3.69558196e-01] [3.80441804e-01 6.25000000e-01 8.69558196e-01] [6.19558196e-01 1.25000000e-01 6.30441804e-01] [8.80441804e-01 8.75000000e-01 1.30441804e-01] [8.75000000e-01 1.30441804e-01 8.80441804e-01] [1.25000000e-01 6.30441804e-01 6.19558196e-01] [6.25000000e-01 8.69558196e-01 3.80441804e-01] [3.75000000e-01 3.69558196e-01 1.19558196e-01] [6.30441804e-01 6.19558196e-01 1.25000000e-01] [1.30441804e-01 8.80441804e-01 8.75000000e-01] [3.69558196e-01 1.19558196e-01 3.75000000e-01] [8.69558196e-01 3.80441804e-01 6.25000000e-01] [8.75000000e-01 6.30441804e-01 1.19558196e-01] [6.25000000e-01 3.69558196e-01 6.19558196e-01] [1.25000000e-01 1.30441804e-01 3.80441804e-01] [3.75000000e-01 8.69558196e-01 8.80441804e-01] [1.19558196e-01 8.75000000e-01 6.30441804e-01] [6.19558196e-01 6.25000000e-01 3.69558196e-01] [3.80441804e-01 1.25000000e-01 1.30441804e-01] [8.80441804e-01 3.75000000e-01 8.69558196e-01] [6.30441804e-01 1.19558196e-01 8.75000000e-01] [3.69558196e-01 6.19558196e-01 6.25000000e-01] [1.30441804e-01 3.80441804e-01 1.25000000e-01] [8.69558196e-01 8.80441804e-01 3.75000000e-01] [3.75000000e-01 1.30441804e-01 6.19558196e-01] [1.25000000e-01 8.69558196e-01 1.19558196e-01] [6.25000000e-01 6.30441804e-01 8.80441804e-01] [8.75000000e-01 3.69558196e-01 3.80441804e-01] [6.19558196e-01 3.75000000e-01 1.30441804e-01] [1.19558196e-01 1.25000000e-01 8.69558196e-01] [8.80441804e-01 6.25000000e-01 6.30441804e-01] [3.80441804e-01 8.75000000e-01 3.69558196e-01] [1.30441804e-01 6.19558196e-01 3.75000000e-01] [8.69558196e-01 1.19558196e-01 1.25000000e-01] [6.30441804e-01 8.80441804e-01 6.25000000e-01] [3.69558196e-01 3.80441804e-01 8.75000000e-01]] cellpar = Cell([[11.375119403471878, -1.644584613073887e-31, -3.786882337480051e-33], [-2.771228993443721e-32, 11.375119403471878, -2.8857138838871836e-19], [-1.0291169346850662e-32, -2.8857138838865048e-19, 11.375119403471878]]) forces = [[-4.63368489e-64 1.86945562e-31 8.76307323e-33] [-7.01045859e-32 1.46051221e-31 4.67363906e-32] [-1.86945562e-31 -5.25784394e-32 1.44590708e-31] [ 2.97944490e-31 1.75261465e-31 4.67363906e-32] [-1.40209172e-31 -1.40209172e-31 4.67363906e-32] [-4.67363906e-32 -9.34727811e-32 1.22683025e-31] [ 2.33681953e-32 1.77845849e-51 -7.01045859e-32] [-4.08943417e-32 -1.16840976e-31 9.34727811e-32] [-1.05156879e-31 -2.33681953e-31 7.01045859e-32] [-1.10998928e-31 5.84204882e-33 -9.34727811e-32] [-3.50522929e-32 4.20627515e-31 2.33681953e-32] [-3.03786539e-31 8.17886835e-32 1.20492257e-31] [-1.16840976e-31 4.67363906e-32 -3.27154734e-31] [ 2.33681953e-32 3.50522929e-32 -2.33681953e-32] [-9.34727811e-32 -2.74576295e-31 -7.59466347e-32] [ 4.67363906e-32 4.67363906e-32 -1.18563899e-51] [ 6.67478233e-10 -1.16840976e-31 1.40209172e-31] [-6.67478233e-10 5.84204882e-32 1.05156879e-31] [-6.67478233e-10 3.72430612e-32 1.63577367e-31] [ 6.67478233e-10 9.34727811e-32 9.34727811e-32] [ 1.46051221e-31 6.67478233e-10 -1.69505458e-29] [-2.33681953e-32 -6.67478233e-10 1.67928105e-29] [ 1.63577367e-31 -6.67478233e-10 1.69563879e-29] [ 1.16840976e-31 6.67478233e-10 -1.69096515e-29] [-8.17886835e-32 -1.67869684e-29 6.67478233e-10] [ 5.84204882e-33 1.69563879e-29 -6.67478233e-10] [ 9.63938056e-32 1.68599940e-29 -6.67478233e-10] [-9.34727811e-32 -1.70264924e-29 6.67478233e-10] [-2.33681953e-32 6.67478233e-10 -1.71199652e-29] [-2.92102441e-32 -6.67478233e-10 1.66613644e-29] [-2.33681953e-32 -6.67478233e-10 1.70031242e-29] [-1.16840976e-32 6.67478233e-10 -1.67431531e-29] [ 6.67478233e-10 1.95708636e-31 1.10998928e-31] [-6.67478233e-10 4.67363906e-32 1.63577367e-31] [-6.67478233e-10 -2.92102441e-31 -2.33681953e-32] [ 6.67478233e-10 -1.86945562e-31 -1.22683025e-31] [-1.54814294e-31 1.70849129e-29 -6.67478233e-10] [-1.16840976e-32 -1.67811264e-29 6.67478233e-10] [-5.84204882e-33 -1.69213356e-29 6.67478233e-10] [-2.80418343e-31 1.70148083e-29 -6.67478233e-10] [-6.67478233e-10 4.67363906e-32 1.63577367e-31] [ 6.67478233e-10 3.27154734e-31 1.16840976e-32] [ 6.67478233e-10 2.71655270e-31 -2.22209677e-43] [-6.67478233e-10 -2.33681953e-32 1.63577367e-31] [ 5.84204882e-32 -6.67478233e-10 1.69680720e-29] [-4.67363906e-32 6.67478233e-10 -1.67928105e-29] [ 7.01045859e-32 6.67478233e-10 -1.68745992e-29] [ 5.84204882e-32 -6.67478233e-10 1.67577582e-29] [ 4.67363906e-32 1.69330197e-29 -6.67478233e-10] [ 1.40209172e-31 -1.68950463e-29 6.67478233e-10] [ 5.84204882e-32 -1.69563879e-29 6.67478233e-10] [-4.67363906e-32 1.69797560e-29 -6.67478233e-10] [ 1.62612362e-42 -6.67478233e-10 1.69271776e-29] [-7.01045859e-32 6.67478233e-10 -1.70031242e-29] [-2.16155806e-31 6.67478233e-10 -1.68132577e-29] [ 2.19076831e-32 -6.67478233e-10 1.70148083e-29] [-6.67478233e-10 1.16840977e-32 3.97259320e-31] [ 6.67478233e-10 1.28525074e-31 1.40209172e-31] [ 6.67478233e-10 -4.67363906e-32 -5.54994638e-32] [-6.67478233e-10 -1.08077903e-31 5.84204882e-33] [ 1.40209172e-31 -1.66175490e-29 6.67478233e-10] [ 1.01779444e-32 1.71783857e-29 -6.67478233e-10] [-1.05156879e-31 1.67460741e-29 -6.67478233e-10] [-4.67363906e-32 -1.69797560e-29 6.67478233e-10] [-3.98719832e-31 -2.66747374e-09 2.66747374e-09] [-9.34727812e-32 2.66747374e-09 2.66747374e-09] [-1.16840976e-31 -2.66747374e-09 -2.66747374e-09] [-2.80418343e-31 2.66747374e-09 -2.66747374e-09] [ 2.66747374e-09 6.75767268e-29 -2.66747374e-09] [ 2.66747374e-09 -6.77256991e-29 2.66747374e-09] [-2.66747374e-09 6.75767268e-29 -2.66747374e-09] [-2.66747374e-09 -6.74189915e-29 2.66747374e-09] [-2.66747374e-09 2.66747374e-09 -6.77636724e-29] [ 2.66747374e-09 2.66747374e-09 -6.77286201e-29] [-2.66747374e-09 -2.66747374e-09 6.75416745e-29] [ 2.66747374e-09 -2.66747374e-09 6.79038816e-29] [-2.66747374e-09 6.77052519e-29 -2.66747374e-09] [ 2.66747374e-09 6.75767268e-29 -2.66747374e-09] [-2.66747374e-09 -6.75416745e-29 2.66747374e-09] [ 2.66747374e-09 -6.76701996e-29 2.66747374e-09] [ 7.01045858e-32 2.66747374e-09 2.66747374e-09] [-1.92787611e-31 2.66747374e-09 -2.66747374e-09] [-4.20627515e-31 -2.66747374e-09 2.66747374e-09] [ 1.51893269e-31 -2.66747374e-09 -2.66747374e-09] [ 2.66747374e-09 -2.66747374e-09 6.79973543e-29] [ 2.66747374e-09 2.66747374e-09 -6.76468314e-29] [-2.66747374e-09 -2.66747374e-09 6.77359226e-29] [-2.66747374e-09 2.66747374e-09 -6.77499801e-29] [ 5.95888980e-31 2.66747374e-09 -2.66747374e-09] [ 8.41255030e-31 -2.66747374e-09 -2.66747374e-09] [-1.28525074e-31 2.66747374e-09 2.66747374e-09] [-2.51938355e-31 -2.66747374e-09 2.66747374e-09] [-2.66747374e-09 -6.72963085e-29 2.66747374e-09] [-2.66747374e-09 6.73313608e-29 -2.66747374e-09] [ 2.66747374e-09 -6.70210019e-29 2.66747374e-09] [ 2.66747374e-09 6.75884109e-29 -2.66747374e-09] [ 2.66747374e-09 -2.66747374e-09 6.89320821e-29] [-2.66747374e-09 -2.66747374e-09 6.73780972e-29] [ 2.66747374e-09 2.66747374e-09 -6.75299904e-29] [-2.66747374e-09 2.66747374e-09 -6.80170712e-29] [-3.85575222e-31 2.66747374e-09 -2.66747374e-09] [ 2.33681953e-31 -2.66747374e-09 -2.66747374e-09] [-2.33681953e-31 2.66747374e-09 2.66747374e-09] [ 2.68734246e-31 -2.66747374e-09 2.66747374e-09] [-2.66747374e-09 -6.86575058e-29 2.66747374e-09] [-2.66747374e-09 6.72437300e-29 -2.66747374e-09] [ 2.66747374e-09 -6.76234632e-29 2.66747374e-09] [ 2.66747374e-09 6.82777727e-29 -2.66747374e-09] [ 2.66747374e-09 -2.66747374e-09 6.87334525e-29] [-2.66747374e-09 -2.66747374e-09 6.74832540e-29] [ 2.66747374e-09 2.66747374e-09 -6.73547290e-29] [-2.66747374e-09 2.66747374e-09 -6.81375635e-29]] stress = [ 2.16754576e-11 2.16754576e-11 2.16754576e-11 -1.03943275e-28 -3.17531838e-35 1.41469086e-53] energy per atom = -4.283224035129704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0