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:
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
==== 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 16:52:34 -42.725545 0.600841
BFGS: 1 16:52:34 -42.745745 0.506302
BFGS: 2 16:52:34 -42.824274 0.336232
BFGS: 3 16:52:34 -42.838097 0.314126
BFGS: 4 16:52:35 -42.850571 0.364741
BFGS: 5 16:52:35 -42.876863 0.264047
BFGS: 6 16:52:35 -42.885027 0.190375
BFGS: 7 16:52:35 -42.887907 0.181411
BFGS: 8 16:52:35 -42.890176 0.171457
BFGS: 9 16:52:35 -42.894432 0.146259
BFGS: 10 16:52:35 -42.898888 0.159370
BFGS: 11 16:52:35 -42.902473 0.151077
BFGS: 12 16:52:35 -42.904917 0.111891
BFGS: 13 16:52:35 -42.906929 0.095262
BFGS: 14 16:52:35 -42.908639 0.082720
BFGS: 15 16:52:35 -42.909553 0.036462
BFGS: 16 16:52:35 -42.909772 0.019740
BFGS: 17 16:52:35 -42.909821 0.016633
BFGS: 18 16:52:35 -42.909857 0.011045
BFGS: 19 16:52:35 -42.909884 0.008434
BFGS: 20 16:52:35 -42.909896 0.007233
BFGS: 21 16:52:35 -42.909900 0.006665
BFGS: 22 16:52:35 -42.909904 0.006422
BFGS: 23 16:52:35 -42.909908 0.005835
BFGS: 24 16:52:35 -42.909911 0.005133
BFGS: 25 16:52:35 -42.909913 0.004528
BFGS: 26 16:52:36 -42.909916 0.004869
BFGS: 27 16:52:36 -42.909920 0.006218
BFGS: 28 16:52:36 -42.909926 0.005787
BFGS: 29 16:52:36 -42.909931 0.004256
BFGS: 30 16:52:36 -42.909933 0.004319
BFGS: 31 16:52:36 -42.909934 0.004172
BFGS: 32 16:52:36 -42.909935 0.003843
BFGS: 33 16:52:36 -42.909937 0.003022
BFGS: 34 16:52:36 -42.909940 0.003145
BFGS: 35 16:52:37 -42.909942 0.002065
BFGS: 36 16:52:37 -42.909943 0.000654
BFGS: 37 16:52:37 -42.909943 0.000065
BFGS: 38 16:52:37 -42.909943 0.000006
BFGS: 39 16:52:37 -42.909943 0.000000
BFGS: 40 16:52:37 -42.909943 0.000000
BFGS: 41 16:52:37 -42.909943 0.000000
Minimization converged after 41 steps.
Maximum force component: 1.15289608394891e-09 eV/Angstrom
Maximum stress component: 2.497530141375546e-11 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]
[6.70996216e-01 5.00000000e-01 5.00000000e-01]
[3.29003784e-01 5.00000000e-01 5.00000000e-01]
[9.93804051e-72 5.00000000e-01 9.52903234e-35]
[6.63747188e-01 4.29264783e-36 5.00000000e-01]
[3.36252812e-01 4.29264783e-36 5.00000000e-01]
[5.00000000e-01 7.61385230e-01 4.95509682e-34]
[5.00000000e-01 2.38614770e-01 1.04819356e-34]
[1.66063203e-01 7.52645740e-01 5.00000000e-01]
[8.33936797e-01 2.47354260e-01 5.00000000e-01]
[8.33936797e-01 7.52645740e-01 5.00000000e-01]
[1.66063203e-01 2.47354260e-01 5.00000000e-01]]
cellpar = Cell([[7.289709937599413, 3.212749820139161e-55, 9.577507342111369e-38], [1.1028614521163362e-54, 8.412333806923488, -4.87825222917664e-19], [5.319031978832216e-37, -1.2877494696454983e-19, 2.526397586846846]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.85266063e-10 7.93636885e-52 -1.55701272e-32]
[ 9.85266063e-10 -1.58727377e-51 3.11402545e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.15289608e-09 5.08108926e-65 1.51472017e-47]
[-1.15289608e-09 -5.08108926e-65 -1.51472017e-47]
[-6.54317345e-65 -4.99095867e-10 2.89422125e-29]
[ 6.54317345e-65 4.99095867e-10 -2.89422125e-29]
[ 4.21168411e-10 4.79326655e-11 -2.77958100e-30]
[-4.21168411e-10 -4.79326655e-11 2.77958100e-30]
[-4.21168411e-10 4.79326655e-11 -2.77958100e-30]
[ 4.21168411e-10 -4.79326655e-11 2.77958100e-30]]
stress = [-2.49753014e-11 -1.89503375e-11 -1.93700378e-11 4.38715500e-89
-3.34640514e-34 -3.42457549e-68]
energy per atom = -3.575828612735186
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0