element(s):
['Al', 'Cu', 'Mg']
AFLOW prototype label:
A5B6C2_cP39_200_bfi_ek_g
Parameter names:
['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg']
representative atom coordinates = [[0.5 0.5 0.5 ]
[0.16582201 0. 0.5 ]
[0.78263364 0.78263364 0.78263364]
[0.22828225 0. 0. ]
[0.5 0.66493363 0.24422714]
[0.31979327 0.5 0. ]]
spacegroup = 200
cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:08 -124.204895 0.664793
BFGS: 1 15:42:08 -124.285782 0.658554
BFGS: 2 15:42:08 -124.548734 0.632873
BFGS: 3 15:42:08 -124.647659 0.612260
BFGS: 4 15:42:08 -124.697636 0.594157
BFGS: 5 15:42:08 -124.780536 0.562146
BFGS: 6 15:42:08 -124.865194 0.527244
BFGS: 7 15:42:08 -124.947806 0.490323
BFGS: 8 15:42:08 -125.024253 0.452111
BFGS: 9 15:42:09 -125.091545 0.413224
BFGS: 10 15:42:09 -125.148417 0.374134
BFGS: 11 15:42:09 -125.195224 0.335142
BFGS: 12 15:42:09 -125.233432 0.296410
BFGS: 13 15:42:09 -125.265093 0.258593
BFGS: 14 15:42:09 -125.292433 0.230444
BFGS: 15 15:42:09 -125.317151 0.229296
BFGS: 16 15:42:09 -125.340801 0.221520
BFGS: 17 15:42:09 -125.364647 0.204627
BFGS: 18 15:42:09 -125.389577 0.175391
BFGS: 19 15:42:09 -125.415924 0.170822
BFGS: 20 15:42:09 -125.442481 0.184019
BFGS: 21 15:42:09 -125.455243 0.169333
BFGS: 22 15:42:09 -125.464369 0.133153
BFGS: 23 15:42:09 -125.470569 0.087506
BFGS: 24 15:42:09 -125.474861 0.047654
BFGS: 25 15:42:09 -125.478070 0.039474
BFGS: 26 15:42:09 -125.479761 0.049740
BFGS: 27 15:42:09 -125.480367 0.047553
BFGS: 28 15:42:09 -125.480782 0.040402
BFGS: 29 15:42:09 -125.481345 0.025731
BFGS: 30 15:42:09 -125.481794 0.009666
BFGS: 31 15:42:09 -125.481969 0.005803
BFGS: 32 15:42:09 -125.481999 0.004470
BFGS: 33 15:42:09 -125.482004 0.003389
BFGS: 34 15:42:09 -125.482009 0.002134
BFGS: 35 15:42:09 -125.482013 0.001366
BFGS: 36 15:42:10 -125.482015 0.000931
BFGS: 37 15:42:10 -125.482016 0.000376
BFGS: 38 15:42:10 -125.482016 0.000202
BFGS: 39 15:42:10 -125.482016 0.000158
BFGS: 40 15:42:10 -125.482016 0.000116
BFGS: 41 15:42:10 -125.482016 0.000067
BFGS: 42 15:42:10 -125.482016 0.000030
BFGS: 43 15:42:10 -125.482016 0.000010
BFGS: 44 15:42:10 -125.482016 0.000002
BFGS: 45 15:42:10 -125.482016 0.000000
BFGS: 46 15:42:10 -125.482016 0.000000
Minimization converged after 46 steps.
Maximum force component: 8.785663388421118e-09 eV/Angstrom
Maximum stress component: 4.028588325434034e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.64481482e-01 0.00000000e+00 5.00000000e-01]
[8.35518518e-01 1.10273335e-34 5.00000000e-01]
[5.00000000e-01 1.64481482e-01 0.00000000e+00]
[5.00000000e-01 8.35518518e-01 1.10026405e-34]
[0.00000000e+00 5.00000000e-01 1.64481482e-01]
[1.09076949e-34 5.00000000e-01 8.35518518e-01]
[7.81203429e-01 7.81203429e-01 7.81203429e-01]
[2.18796571e-01 2.18796571e-01 7.81203429e-01]
[2.18796571e-01 7.81203429e-01 2.18796571e-01]
[7.81203429e-01 2.18796571e-01 2.18796571e-01]
[2.18796571e-01 2.18796571e-01 2.18796571e-01]
[7.81203429e-01 7.81203429e-01 2.18796571e-01]
[7.81203429e-01 2.18796571e-01 7.81203429e-01]
[2.18796571e-01 7.81203429e-01 7.81203429e-01]
[2.21197200e-01 1.25205833e-36 0.00000000e+00]
[7.78802800e-01 9.34460612e-37 2.12272392e-36]
[0.00000000e+00 2.21197200e-01 1.73906727e-36]
[0.00000000e+00 7.78802800e-01 2.58503146e-36]
[9.15972978e-37 0.00000000e+00 2.21197200e-01]
[1.24959412e-36 0.00000000e+00 7.78802800e-01]
[5.00000000e-01 6.53050012e-01 2.43513794e-01]
[5.00000000e-01 3.46949988e-01 2.43513794e-01]
[5.00000000e-01 6.53050012e-01 7.56486206e-01]
[5.00000000e-01 3.46949988e-01 7.56486206e-01]
[2.43513794e-01 5.00000000e-01 6.53050012e-01]
[2.43513794e-01 5.00000000e-01 3.46949988e-01]
[7.56486206e-01 5.00000000e-01 6.53050012e-01]
[7.56486206e-01 5.00000000e-01 3.46949988e-01]
[6.53050012e-01 2.43513794e-01 5.00000000e-01]
[3.46949988e-01 2.43513794e-01 5.00000000e-01]
[6.53050012e-01 7.56486206e-01 5.00000000e-01]
[3.46949988e-01 7.56486206e-01 5.00000000e-01]
[3.14708215e-01 5.00000000e-01 0.00000000e+00]
[6.85291785e-01 5.00000000e-01 0.00000000e+00]
[2.48210833e-37 3.14708215e-01 5.00000000e-01]
[3.88753048e-37 6.85291785e-01 5.00000000e-01]
[5.00000000e-01 1.99487923e-37 3.14708215e-01]
[5.00000000e-01 4.35510708e-37 6.85291785e-01]]
cellpar = Cell([[8.481161689797048, -4.033310022402229e-37, 0.0], [-3.536149167276893e-37, 8.481161689797048, 0.0], [0.0, 0.0, 8.481161689797048]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 8.78566339e-09 -4.17811917e-46 8.71153241e-33]
[-8.78566339e-09 4.17811917e-46 -1.74230648e-32]
[ 1.74230648e-32 8.78566339e-09 0.00000000e+00]
[-1.74230648e-32 -8.78566339e-09 0.00000000e+00]
[-7.26440061e-70 1.74230648e-32 8.78566339e-09]
[ 7.26440061e-70 -1.74230648e-32 -8.78566339e-09]
[-5.32709585e-09 -5.32709585e-09 -5.32709585e-09]
[ 5.32709585e-09 5.32709585e-09 -5.32709585e-09]
[ 5.32709585e-09 -5.32709585e-09 5.32709585e-09]
[-5.32709585e-09 5.32709585e-09 5.32709585e-09]
[ 5.32709585e-09 5.32709585e-09 5.32709585e-09]
[-5.32709585e-09 -5.32709585e-09 5.32709585e-09]
[-5.32709585e-09 5.32709585e-09 -5.32709585e-09]
[ 5.32709585e-09 -5.32709585e-09 -5.32709585e-09]
[ 8.36724440e-10 -3.97913540e-47 0.00000000e+00]
[-8.36724440e-10 3.97913540e-47 0.00000000e+00]
[-3.48865231e-47 8.36724440e-10 0.00000000e+00]
[ 3.48865231e-47 -8.36724440e-10 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 8.36724440e-10]
[ 0.00000000e+00 0.00000000e+00 -8.36724440e-10]
[ 3.48461296e-32 1.89579768e-09 -7.43559136e-11]
[ 7.90436929e-47 -1.89579768e-09 -7.43559136e-11]
[-1.74230648e-32 1.89579768e-09 7.43559136e-11]
[ 7.90436929e-47 -1.89579768e-09 7.43559136e-11]
[-7.43559136e-11 3.48461296e-32 1.89579768e-09]
[-7.43559136e-11 3.53607751e-48 -1.89579768e-09]
[ 7.43559136e-11 -3.48461296e-32 1.89579768e-09]
[ 7.43559136e-11 -3.53607751e-48 -1.89579768e-09]
[ 1.89579768e-09 -7.43559136e-11 3.48461296e-32]
[-1.89579768e-09 -7.43559136e-11 0.00000000e+00]
[ 1.89579768e-09 7.43559136e-11 -3.48461296e-32]
[-1.89579768e-09 7.43559136e-11 0.00000000e+00]
[ 7.14992240e-09 -3.40022449e-46 0.00000000e+00]
[-7.14992240e-09 3.40022449e-46 0.00000000e+00]
[-2.98110012e-46 7.14992240e-09 0.00000000e+00]
[ 2.98110012e-46 -7.14992240e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 7.14992240e-09]
[ 0.00000000e+00 0.00000000e+00 -7.14992240e-09]]
stress = [4.02858833e-10 4.02858833e-10 4.02858833e-10 0.00000000e+00
0.00000000e+00 3.24267984e-63]
energy per atom = -3.2174875974343986
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0