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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
==== 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 10:14:44 -88.465846 0.989972
BFGS: 1 10:14:45 -88.514882 0.962235
BFGS: 2 10:14:45 -88.661884 0.852199
BFGS: 3 10:14:45 -88.771544 0.725245
BFGS: 4 10:14:45 -88.845904 0.583634
BFGS: 5 10:14:45 -88.888727 0.431088
BFGS: 6 10:14:45 -88.907520 0.274340
BFGS: 7 10:14:45 -88.915336 0.220867
BFGS: 8 10:14:45 -88.935876 0.298045
BFGS: 9 10:14:45 -88.944601 0.305548
BFGS: 10 10:14:45 -88.949609 0.270859
BFGS: 11 10:14:45 -88.955820 0.217486
BFGS: 12 10:14:45 -88.966511 0.155902
BFGS: 13 10:14:45 -88.979916 0.163838
BFGS: 14 10:14:45 -88.991290 0.158460
BFGS: 15 10:14:45 -88.999922 0.189714
BFGS: 16 10:14:45 -89.006040 0.186216
BFGS: 17 10:14:45 -89.014823 0.139749
BFGS: 18 10:14:45 -89.021597 0.079511
BFGS: 19 10:14:45 -89.024543 0.051455
BFGS: 20 10:14:45 -89.025171 0.063155
BFGS: 21 10:14:45 -89.025472 0.068796
BFGS: 22 10:14:45 -89.026030 0.068256
BFGS: 23 10:14:45 -89.026809 0.053315
BFGS: 24 10:14:45 -89.027488 0.031256
BFGS: 25 10:14:45 -89.027762 0.030793
BFGS: 26 10:14:45 -89.027852 0.032793
BFGS: 27 10:14:46 -89.027924 0.032084
BFGS: 28 10:14:46 -89.028023 0.027628
BFGS: 29 10:14:46 -89.028110 0.020132
BFGS: 30 10:14:46 -89.028162 0.014634
BFGS: 31 10:14:46 -89.028194 0.013450
BFGS: 32 10:14:46 -89.028230 0.013550
BFGS: 33 10:14:46 -89.028269 0.012000
BFGS: 34 10:14:46 -89.028301 0.010570
BFGS: 35 10:14:46 -89.028322 0.011075
BFGS: 36 10:14:46 -89.028338 0.008201
BFGS: 37 10:14:46 -89.028349 0.004111
BFGS: 38 10:14:46 -89.028355 0.003783
BFGS: 39 10:14:46 -89.028358 0.003562
BFGS: 40 10:14:46 -89.028361 0.003176
BFGS: 41 10:14:46 -89.028365 0.002246
BFGS: 42 10:14:46 -89.028368 0.001720
BFGS: 43 10:14:46 -89.028369 0.000648
BFGS: 44 10:14:46 -89.028370 0.000079
BFGS: 45 10:14:46 -89.028370 0.000013
BFGS: 46 10:14:46 -89.028370 0.000001
BFGS: 47 10:14:46 -89.028370 0.000000
BFGS: 48 10:14:46 -89.028370 0.000000
BFGS: 49 10:14:47 -89.028370 0.000000
Minimization converged after 49 steps.
Maximum force component: 5.828422376674691e-09 eV/Angstrom
Maximum stress component: 4.539639598394446e-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]
[8.48146176e-01 6.35931350e-01 5.00000000e-01]
[1.51853824e-01 3.64068650e-01 5.00000000e-01]
[6.51853824e-01 1.35931350e-01 5.00000000e-01]
[3.48146176e-01 8.64068650e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 6.61293003e-53 0.00000000e+00]
[1.23433330e-01 7.63734480e-01 3.04749211e-36]
[8.76566670e-01 2.36265520e-01 0.00000000e+00]
[3.76566670e-01 2.63734480e-01 4.50969683e-36]
[6.23433330e-01 7.36265520e-01 0.00000000e+00]
[8.30451950e-01 8.94541843e-01 5.00000000e-01]
[1.69548050e-01 1.05458157e-01 5.00000000e-01]
[6.69548050e-01 3.94541843e-01 5.00000000e-01]
[3.30451950e-01 6.05458157e-01 5.00000000e-01]]
cellpar = Cell([[5.307549175736573, 3.468810110872811e-36, 0.0], [-2.858579689094735e-36, 10.104313441982269, 0.0], [0.0, 0.0, 4.083483396146326]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 5.98832327e-10 2.16874701e-09 0.00000000e+00]
[-5.98832327e-10 -2.16874701e-09 0.00000000e+00]
[-5.98832327e-10 2.16874701e-09 0.00000000e+00]
[ 5.98832327e-10 -2.16874701e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.82726192e-09 -3.79429346e-09 0.00000000e+00]
[-2.82726192e-09 3.79429346e-09 0.00000000e+00]
[-2.82726192e-09 -3.79429346e-09 0.00000000e+00]
[ 2.82726192e-09 3.79429346e-09 0.00000000e+00]
[-5.82842238e-09 -2.20089805e-09 0.00000000e+00]
[ 5.82842238e-09 2.20089805e-09 0.00000000e+00]
[ 5.82842238e-09 -2.20089805e-09 0.00000000e+00]
[-5.82842238e-09 2.20089805e-09 0.00000000e+00]]
stress = [ 3.79170455e-11 -4.53963960e-11 -2.91474418e-11 0.00000000e+00
0.00000000e+00 5.72738576e-47]
energy per atom = -5.564273096237049
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0