element(s):
['Al', 'Cu']
AFLOW prototype label:
AB3_oP12_47_al_ejoz
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
representative atom coordinates = [[0. 0. 0. ]
[0.68034657 0.5 0.5 ]
[0. 0.5 0. ]
[0.66369082 0. 0.5 ]
[0.5 0.74517024 0. ]
[0.16606445 0.75480173 0.5 ]]
spacegroup = 47
cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:39 -37.383957 1.354150
BFGS: 1 15:45:39 -37.471441 1.252421
BFGS: 2 15:45:39 -37.661412 0.970511
BFGS: 3 15:45:39 -37.803121 0.663133
BFGS: 4 15:45:39 -37.902094 0.511427
BFGS: 5 15:45:40 -37.967601 0.764269
BFGS: 6 15:45:40 -38.016606 0.872239
BFGS: 7 15:45:40 -38.060913 0.730462
BFGS: 8 15:45:40 -38.120629 0.330966
BFGS: 9 15:45:40 -38.140531 0.313357
BFGS: 10 15:45:40 -38.148224 0.316029
BFGS: 11 15:45:40 -38.156514 0.311272
BFGS: 12 15:45:40 -38.170092 0.288130
BFGS: 13 15:45:40 -38.183724 0.247986
BFGS: 14 15:45:40 -38.195456 0.267408
BFGS: 15 15:45:40 -38.205955 0.287409
BFGS: 16 15:45:40 -38.216623 0.260652
BFGS: 17 15:45:40 -38.228193 0.236568
BFGS: 18 15:45:40 -38.239609 0.208209
BFGS: 19 15:45:40 -38.246362 0.098966
BFGS: 20 15:45:40 -38.247474 0.077517
BFGS: 21 15:45:40 -38.248008 0.049871
BFGS: 22 15:45:40 -38.248339 0.044923
BFGS: 23 15:45:40 -38.248735 0.038568
BFGS: 24 15:45:40 -38.248902 0.033124
BFGS: 25 15:45:40 -38.248980 0.029404
BFGS: 26 15:45:40 -38.249055 0.025501
BFGS: 27 15:45:40 -38.249176 0.022494
BFGS: 28 15:45:41 -38.249292 0.015460
BFGS: 29 15:45:41 -38.249354 0.012859
BFGS: 30 15:45:41 -38.249376 0.010620
BFGS: 31 15:45:41 -38.249392 0.010436
BFGS: 32 15:45:41 -38.249410 0.010709
BFGS: 33 15:45:41 -38.249424 0.011267
BFGS: 34 15:45:41 -38.249432 0.011707
BFGS: 35 15:45:41 -38.249438 0.011834
BFGS: 36 15:45:41 -38.249451 0.011496
BFGS: 37 15:45:41 -38.249475 0.009962
BFGS: 38 15:45:41 -38.249511 0.010858
BFGS: 39 15:45:41 -38.249541 0.006882
BFGS: 40 15:45:41 -38.249551 0.001897
BFGS: 41 15:45:41 -38.249552 0.000148
BFGS: 42 15:45:41 -38.249552 0.000019
BFGS: 43 15:45:41 -38.249552 0.000002
BFGS: 44 15:45:41 -38.249552 0.000000
BFGS: 45 15:45:41 -38.249552 0.000000
Minimization converged after 45 steps.
Maximum force component: 9.39127209331758e-09 eV/Angstrom
Maximum stress component: 1.738377936737336e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.55245867e-01 5.00000000e-01 5.00000000e-01]
[3.44754133e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[6.64666688e-01 0.00000000e+00 5.00000000e-01]
[3.35333312e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 7.76183940e-01 0.00000000e+00]
[5.00000000e-01 2.23816060e-01 5.02800511e-33]
[1.71168689e-01 7.45751736e-01 5.00000000e-01]
[8.28831311e-01 2.54248264e-01 5.00000000e-01]
[8.28831311e-01 7.45751736e-01 5.00000000e-01]
[1.71168689e-01 2.54248264e-01 5.00000000e-01]]
cellpar = Cell([[7.30613997720028, 3.037492478885661e-54, -1.0044427996337104e-36], [1.0925010771149717e-52, 8.636265284930756, -4.3851936364982225e-16], [-5.021788363532611e-37, -1.311544883411279e-16, 2.4514596496177896]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 9.39127209e-09 -3.23320776e-48 6.04331462e-32]
[-9.39127209e-09 1.61660388e-48 -3.02165731e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.79736390e-09 -5.29728760e-44 9.90136667e-28]
[ 3.79736390e-09 2.64864380e-44 -4.95068334e-28]
[ 8.33112216e-63 6.58578582e-10 -3.34403184e-26]
[-8.33112216e-63 -6.58578582e-10 3.34403184e-26]
[ 6.21529275e-09 -4.65574925e-09 2.36897741e-25]
[-6.21529275e-09 4.65574925e-09 -2.36849153e-25]
[-6.21529275e-09 -4.65574925e-09 2.36402673e-25]
[ 6.21529275e-09 4.65574925e-09 -2.36980323e-25]]
stress = [ 4.91228260e-11 -1.73837794e-10 8.78036259e-11 3.71990532e-25
8.03778252e-48 -3.45238179e-63]
energy per atom = -3.187462691885512
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0