element(s):
['Al', 'Pd']
AFLOW prototype label:
A3B5_oP16_55_ah_cgh
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.411', '1.9486601', '0.75063759', '0.10458736', '0.7698699', '0.84428789', '0.64357688', '0.81553633', '0.89485046']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Pd', 'Pd', 'Pd']
representative atom coordinates = [[0. 0. 0. ]
[0.84428789 0.64357688 0.5 ]
[0. 0.5 0. ]
[0.10458736 0.7698699 0. ]
[0.81553633 0.89485046 0.5 ]]
spacegroup = 55
cell = [[5.411, 0, 0], [0, 10.5442, 0], [0, 0, 4.0617]]
=========================================
Step Time Energy fmax
BFGS: 0 15:52:10 -58.860641 1.233526
BFGS: 1 15:52:10 -59.001201 1.110059
BFGS: 2 15:52:11 -59.350531 0.779780
BFGS: 3 15:52:11 -59.629469 0.655083
BFGS: 4 15:52:11 -59.845435 0.595574
BFGS: 5 15:52:12 -60.005549 0.580372
BFGS: 6 15:52:12 -60.105811 0.536432
BFGS: 7 15:52:13 -60.171581 0.580196
BFGS: 8 15:52:13 -60.232296 0.645729
BFGS: 9 15:52:13 -60.300497 0.608808
BFGS: 10 15:52:14 -60.373411 0.469797
BFGS: 11 15:52:14 -60.436157 0.435287
BFGS: 12 15:52:15 -60.465399 0.463331
BFGS: 13 15:52:15 -60.508748 0.421033
BFGS: 14 15:52:16 -60.554919 0.362753
BFGS: 15 15:52:16 -60.606950 0.369167
BFGS: 16 15:52:16 -60.648477 0.375349
BFGS: 17 15:52:16 -60.675101 0.411662
BFGS: 18 15:52:17 -60.698578 0.428317
BFGS: 19 15:52:17 -60.740748 0.430897
BFGS: 20 15:52:17 -60.788482 0.412886
BFGS: 21 15:52:18 -60.839906 0.378701
BFGS: 22 15:52:18 -60.886702 0.337279
BFGS: 23 15:52:19 -60.929657 0.290705
BFGS: 24 15:52:19 -60.968247 0.239980
BFGS: 25 15:52:20 -61.001513 0.221513
BFGS: 26 15:52:20 -61.028401 0.204367
BFGS: 27 15:52:20 -61.047999 0.188403
BFGS: 28 15:52:20 -61.060066 0.253795
BFGS: 29 15:52:20 -61.065867 0.270106
BFGS: 30 15:52:20 -61.079183 0.270407
BFGS: 31 15:52:20 -61.094088 0.230527
BFGS: 32 15:52:20 -61.108023 0.157041
BFGS: 33 15:52:20 -61.114640 0.119462
BFGS: 34 15:52:20 -61.117097 0.132833
BFGS: 35 15:52:20 -61.118969 0.134617
BFGS: 36 15:52:20 -61.121466 0.131459
BFGS: 37 15:52:20 -61.124564 0.126543
BFGS: 38 15:52:20 -61.127946 0.123582
BFGS: 39 15:52:20 -61.131375 0.143493
BFGS: 40 15:52:20 -61.135463 0.139877
BFGS: 41 15:52:20 -61.141000 0.118005
BFGS: 42 15:52:20 -61.146782 0.103387
BFGS: 43 15:52:21 -61.151303 0.083331
BFGS: 44 15:52:21 -61.153379 0.078358
BFGS: 45 15:52:21 -61.154961 0.073885
BFGS: 46 15:52:21 -61.157196 0.063634
BFGS: 47 15:52:21 -61.159610 0.041923
BFGS: 48 15:52:21 -61.160966 0.019778
BFGS: 49 15:52:21 -61.161254 0.017146
BFGS: 50 15:52:21 -61.161279 0.015581
BFGS: 51 15:52:21 -61.161287 0.014935
BFGS: 52 15:52:21 -61.161317 0.012993
BFGS: 53 15:52:22 -61.161372 0.012616
BFGS: 54 15:52:22 -61.161475 0.011165
BFGS: 55 15:52:22 -61.161581 0.009694
BFGS: 56 15:52:22 -61.161632 0.004052
BFGS: 57 15:52:23 -61.161640 0.000617
BFGS: 58 15:52:23 -61.161641 0.000066
BFGS: 59 15:52:24 -61.161641 0.000005
BFGS: 60 15:52:24 -61.161641 0.000000
BFGS: 61 15:52:24 -61.161641 0.000000
BFGS: 62 15:52:24 -61.161641 0.000000
BFGS: 63 15:52:24 -61.161641 0.000000
Minimization converged after 63 steps.
Maximum force component: 1.1397216706351586e-09 eV/Angstrom
Maximum stress component: 4.776927078608858e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[7.41871559e-01 6.23737103e-01 5.00000000e-01]
[2.58128441e-01 3.76262897e-01 5.00000000e-01]
[7.58128441e-01 1.23737103e-01 5.00000000e-01]
[2.41871559e-01 8.76262897e-01 5.00000000e-01]
[2.83231591e-52 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 2.98189996e-53 0.00000000e+00]
[9.88613294e-01 7.49161814e-01 0.00000000e+00]
[1.13867065e-02 2.50838186e-01 1.07941720e-35]
[5.11386706e-01 2.49161814e-01 0.00000000e+00]
[4.88613294e-01 7.50838186e-01 2.45037785e-36]
[7.37239130e-01 8.71610069e-01 5.00000000e-01]
[2.62760870e-01 1.28389931e-01 5.00000000e-01]
[7.62760870e-01 3.71610069e-01 5.00000000e-01]
[2.37239130e-01 6.28389931e-01 5.00000000e-01]]
cellpar = Cell([[5.603026285333051, 3.218012688877558e-36, 0.0], [1.0281938987294952e-36, 11.204117952972382, 0.0], [0.0, 0.0, 3.9289043807994437]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.13972167e-09 6.24302461e-10 0.00000000e+00]
[ 1.13972167e-09 -6.24302461e-10 0.00000000e+00]
[ 1.13972167e-09 6.24302461e-10 0.00000000e+00]
[-1.13972167e-09 -6.24302461e-10 1.51335892e-33]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.99358255e-10 -8.10309503e-11 0.00000000e+00]
[-3.99358255e-10 8.10309503e-11 0.00000000e+00]
[-3.99358255e-10 -8.10309503e-11 0.00000000e+00]
[ 3.99358255e-10 8.10309503e-11 0.00000000e+00]
[ 3.78514164e-10 -5.80239245e-10 0.00000000e+00]
[-3.78514164e-10 5.80239245e-10 0.00000000e+00]
[-3.78514164e-10 -5.80239245e-10 0.00000000e+00]
[ 3.78514164e-10 5.80239245e-10 0.00000000e+00]]
stress = [5.06001955e-12 1.52967775e-11 4.77692708e-11 0.00000000e+00
0.00000000e+00 1.57076102e-33]
energy per atom = -3.8226025396993335
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0