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:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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 09:10:15 -39.629380 1.0404
BFGS: 1 09:10:15 -39.704798 0.9964
BFGS: 2 09:10:15 -39.896818 0.8207
BFGS: 3 09:10:15 -40.016585 0.6091
BFGS: 4 09:10:15 -40.082756 0.5541
BFGS: 5 09:10:15 -40.119777 0.5642
BFGS: 6 09:10:15 -40.156525 0.5495
BFGS: 7 09:10:15 -40.195066 0.2766
BFGS: 8 09:10:15 -40.206268 0.2323
BFGS: 9 09:10:15 -40.212260 0.2251
BFGS: 10 09:10:15 -40.222329 0.2122
BFGS: 11 09:10:15 -40.236006 0.2735
BFGS: 12 09:10:15 -40.248601 0.2398
BFGS: 13 09:10:15 -40.256469 0.1740
BFGS: 14 09:10:15 -40.260572 0.1589
BFGS: 15 09:10:15 -40.263436 0.1150
BFGS: 16 09:10:15 -40.266287 0.0901
BFGS: 17 09:10:15 -40.267672 0.0580
BFGS: 18 09:10:15 -40.268002 0.0526
BFGS: 19 09:10:15 -40.268155 0.0489
BFGS: 20 09:10:15 -40.268392 0.0414
BFGS: 21 09:10:15 -40.268716 0.0477
BFGS: 22 09:10:15 -40.269096 0.0495
BFGS: 23 09:10:15 -40.269286 0.0324
BFGS: 24 09:10:15 -40.269381 0.0262
BFGS: 25 09:10:15 -40.269450 0.0156
BFGS: 26 09:10:15 -40.269500 0.0107
BFGS: 27 09:10:15 -40.269529 0.0094
BFGS: 28 09:10:15 -40.269545 0.0096
BFGS: 29 09:10:15 -40.269562 0.0088
BFGS: 30 09:10:15 -40.269578 0.0086
BFGS: 31 09:10:15 -40.269588 0.0082
BFGS: 32 09:10:15 -40.269594 0.0078
BFGS: 33 09:10:15 -40.269601 0.0072
BFGS: 34 09:10:15 -40.269618 0.0091
BFGS: 35 09:10:15 -40.269648 0.0132
BFGS: 36 09:10:15 -40.269687 0.0128
BFGS: 37 09:10:15 -40.269710 0.0065
BFGS: 38 09:10:15 -40.269715 0.0013
BFGS: 39 09:10:15 -40.269715 0.0001
BFGS: 40 09:10:15 -40.269715 0.0000
BFGS: 41 09:10:15 -40.269715 0.0000
BFGS: 42 09:10:15 -40.269715 0.0000
BFGS: 43 09:10:15 -40.269715 0.0000
BFGS: 44 09:10:15 -40.269715 0.0000
Minimization converged after 44 steps.
Maximum force component: 4.556803166847735e-09 eV/Angstrom
Maximum stress component: 1.292673514143731e-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]
[6.64136941e-01 5.00000000e-01 5.00000000e-01]
[3.35863059e-01 5.00000000e-01 5.00000000e-01]
[3.14830583e-70 5.00000000e-01 3.82910269e-34]
[6.63002810e-01 0.00000000e+00 5.00000000e-01]
[3.36997190e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 7.74849731e-01 1.22531286e-33]
[5.00000000e-01 2.25150269e-01 1.91455134e-34]
[1.67734196e-01 7.51140141e-01 5.00000000e-01]
[8.32265804e-01 2.48859859e-01 5.00000000e-01]
[8.32265804e-01 7.51140141e-01 5.00000000e-01]
[1.67734196e-01 2.48859859e-01 5.00000000e-01]]
cellpar = Cell([[7.363496338266696, -5.994890563896804e-54, 1.5345491591499618e-38], [-2.753861953088977e-53, 8.604349149118846, -3.3766987285426576e-18], [2.5311677176698974e-36, -1.0981035145256402e-18, 2.5148580526852684]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.67621882e-10 -7.95425937e-32 -1.93737617e-32]
[-1.67621882e-10 -1.01513781e-50 2.32485141e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.55680317e-09 -6.76758541e-51 1.54990094e-32]
[ 4.55680317e-09 -3.70985943e-63 9.49635628e-48]
[ 3.58046534e-63 -1.11870193e-09 4.39032168e-28]
[-3.58046534e-63 1.11870193e-09 -4.39032168e-28]
[-5.71311709e-10 -4.01331292e-10 1.57506573e-28]
[ 5.71311709e-10 4.01331292e-10 -1.57506573e-28]
[ 5.71311709e-10 -4.01331292e-10 1.57494948e-28]
[-5.71311709e-10 4.01331292e-10 -1.57498823e-28]]
stress = [ 1.29267351e-010 3.78715983e-011 -8.95246336e-012 -3.34803095e-100
-1.31156707e-046 2.48223243e-064]
energy per atom = -3.3558095931737326
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0