element(s):
['Al', 'Cu']
AFLOW prototype label:
A2B_tI12_140_h_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.054', '0.80492237', '0.15849647']
model name:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Cu']
representative atom coordinates = [[0.15849647 0.65849647 0. ]
[0. 0. 0.25 ]]
spacegroup = 140
cell = [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]]
=========================================
Step Time Energy fmax
BFGS: 0 17:06:44 -37.915242 0.774682
BFGS: 1 17:06:44 -37.964012 0.750822
BFGS: 2 17:06:44 -38.141844 0.651971
BFGS: 3 17:06:44 -38.256744 0.568328
BFGS: 4 17:06:44 -38.317488 0.498215
BFGS: 5 17:06:44 -38.343345 0.437919
BFGS: 6 17:06:44 -38.360173 0.401773
BFGS: 7 17:06:44 -38.392105 0.342972
BFGS: 8 17:06:44 -38.425477 0.282746
BFGS: 9 17:06:44 -38.457585 0.236871
BFGS: 10 17:06:44 -38.485856 0.188051
BFGS: 11 17:06:44 -38.508061 0.147459
BFGS: 12 17:06:44 -38.522155 0.177907
BFGS: 13 17:06:45 -38.525968 0.188647
BFGS: 14 17:06:45 -38.526902 0.184299
BFGS: 15 17:06:45 -38.528551 0.168223
BFGS: 16 17:06:45 -38.530577 0.147009
BFGS: 17 17:06:45 -38.535352 0.107271
BFGS: 18 17:06:45 -38.540470 0.082924
BFGS: 19 17:06:45 -38.546256 0.079204
BFGS: 20 17:06:45 -38.552286 0.066691
BFGS: 21 17:06:45 -38.557770 0.045000
BFGS: 22 17:06:45 -38.561244 0.017168
BFGS: 23 17:06:45 -38.561530 0.009088
BFGS: 24 17:06:45 -38.561577 0.001686
BFGS: 25 17:06:45 -38.561579 0.000140
BFGS: 26 17:06:45 -38.561579 0.000015
BFGS: 27 17:06:45 -38.561579 0.000002
BFGS: 28 17:06:45 -38.561579 0.000000
BFGS: 29 17:06:45 -38.561579 0.000000
BFGS: 30 17:06:45 -38.561579 0.000000
Minimization converged after 30 steps.
Maximum force component: 1.0449478894406713e-09 eV/Angstrom
Maximum stress component: 8.21328692313743e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[1.48534044e-01 6.48534044e-01 3.19128207e-34]
[8.51465956e-01 3.51465956e-01 7.97820517e-35]
[3.51465956e-01 1.48534044e-01 0.00000000e+00]
[6.48534044e-01 8.51465956e-01 7.97820517e-34]
[8.51465956e-01 6.48534044e-01 5.00000000e-01]
[1.48534044e-01 3.51465956e-01 5.00000000e-01]
[6.48534044e-01 1.48534044e-01 5.00000000e-01]
[3.51465956e-01 8.51465956e-01 5.00000000e-01]
[7.33546762e-17 1.00000000e+00 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[7.33546762e-17 1.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar = Cell([[6.404543073889123, 4.551040882315164e-37, -5.053479301114615e-33], [7.028813494130059e-37, 6.404543073889123, 7.457683556900723e-18], [5.759261657719333e-33, 5.903474625109662e-18, 4.827977981781402]])
forces = [[-1.04494789e-09 -1.04494789e-09 -1.21679775e-27]
[ 1.04494789e-09 1.04494789e-09 1.21677730e-27]
[ 1.04494789e-09 -1.04494789e-09 -1.21675312e-27]
[-1.04494789e-09 1.04494789e-09 1.21681263e-27]
[ 1.04494789e-09 -1.04494789e-09 -1.21682007e-27]
[-1.04494789e-09 1.04494789e-09 1.21676800e-27]
[-1.04494789e-09 -1.04494789e-09 -1.21680333e-27]
[ 1.04494789e-09 1.04494789e-09 1.21674568e-27]
[-3.94710441e-32 1.45531886e-49 1.19018846e-31]
[-3.94710441e-32 4.36595657e-49 3.57056539e-31]
[ 9.86776103e-33 -4.93388051e-33 1.19018846e-31]
[ 1.41976761e-64 1.45531886e-49 1.19018846e-31]]
stress = [-4.72546305e-11 -4.72546305e-11 -8.21328692e-11 1.21370377e-26
-1.99313645e-34 4.76802032e-51]
energy per atom = -3.213464899863757
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0