element(s):
['Al', 'Sm']
AFLOW prototype label:
A4B_oI20_74_aeh_e
Parameter names:
['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4306', '1.4408432', '3.1034849', '0.61337969', '0.38619554', '0.96099577', '0.19838579']
model name:
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Sm']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.25 0.61337969]
[0. 0.96099577 0.19838579]
[0. 0.25 0.38619554]]
spacegroup = 74
cell = [[4.4306, 0, 0], [0, 6.3838, 0], [0, 0, 13.7503]]
=========================================
Step Time Energy fmax
BFGS: 0 15:38:27 -87.065426 0.373914
BFGS: 1 15:38:27 -87.081428 0.358778
BFGS: 2 15:38:27 -87.157590 0.260251
BFGS: 3 15:38:27 -87.163586 0.239799
BFGS: 4 15:38:27 -87.175560 0.188911
BFGS: 5 15:38:27 -87.188487 0.137004
BFGS: 6 15:38:27 -87.196963 0.109554
BFGS: 7 15:38:27 -87.200537 0.095887
BFGS: 8 15:38:27 -87.202458 0.093959
BFGS: 9 15:38:27 -87.203995 0.061191
BFGS: 10 15:38:27 -87.204834 0.028874
BFGS: 11 15:38:27 -87.205024 0.024130
BFGS: 12 15:38:27 -87.205057 0.022371
BFGS: 13 15:38:27 -87.205094 0.020312
BFGS: 14 15:38:27 -87.205175 0.018765
BFGS: 15 15:38:27 -87.205285 0.019443
BFGS: 16 15:38:27 -87.205378 0.017886
BFGS: 17 15:38:27 -87.205421 0.015448
BFGS: 18 15:38:27 -87.205442 0.013661
BFGS: 19 15:38:27 -87.205470 0.011617
BFGS: 20 15:38:27 -87.205516 0.010198
BFGS: 21 15:38:27 -87.205566 0.006971
BFGS: 22 15:38:27 -87.205598 0.007510
BFGS: 23 15:38:27 -87.205616 0.007263
BFGS: 24 15:38:27 -87.205635 0.006970
BFGS: 25 15:38:27 -87.205665 0.006442
BFGS: 26 15:38:27 -87.205698 0.004713
BFGS: 27 15:38:27 -87.205716 0.002257
BFGS: 28 15:38:27 -87.205719 0.002660
BFGS: 29 15:38:27 -87.205720 0.002741
BFGS: 30 15:38:27 -87.205720 0.002700
BFGS: 31 15:38:27 -87.205721 0.002527
BFGS: 32 15:38:27 -87.205722 0.002159
BFGS: 33 15:38:27 -87.205725 0.001675
BFGS: 34 15:38:27 -87.205729 0.001535
BFGS: 35 15:38:27 -87.205731 0.000725
BFGS: 36 15:38:27 -87.205731 0.000130
BFGS: 37 15:38:27 -87.205731 0.000018
BFGS: 38 15:38:27 -87.205731 0.000001
BFGS: 39 15:38:27 -87.205731 0.000000
BFGS: 40 15:38:27 -87.205731 0.000000
Minimization converged after 40 steps.
Maximum force component: 6.016442166116204e-10 eV/Angstrom
Maximum stress component: 5.5516024797336606e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 6.07741124e-01]
[7.75803313e-37 7.50000000e-01 3.92258876e-01]
[5.00000000e-01 7.50000000e-01 1.07741124e-01]
[5.00000000e-01 2.50000000e-01 8.92258876e-01]
[0.00000000e+00 9.60927602e-01 1.97134462e-01]
[0.00000000e+00 5.39072398e-01 1.97134462e-01]
[0.00000000e+00 4.60927602e-01 8.02865538e-01]
[1.73237332e-36 3.90723984e-02 8.02865538e-01]
[5.00000000e-01 4.60927602e-01 6.97134462e-01]
[5.00000000e-01 3.90723984e-02 6.97134462e-01]
[5.00000000e-01 9.60927602e-01 3.02865538e-01]
[5.00000000e-01 5.39072398e-01 3.02865538e-01]
[0.00000000e+00 2.50000000e-01 3.85249025e-01]
[0.00000000e+00 7.50000000e-01 6.14750975e-01]
[5.00000000e-01 7.50000000e-01 8.85249025e-01]
[5.00000000e-01 2.50000000e-01 1.14750975e-01]]
cellpar = Cell([[4.457887884920162, -5.048957706506378e-37, 8.188127924568402e-85], [-7.298269837370922e-39, 6.4294241476837835, 2.45039419583057e-49], [-7.30171114044328e-101, 2.2578149924715325e-47, 13.890997540483482]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.43423191e-33 -7.92487711e-32 3.57863696e-11]
[-1.37369276e-32 3.96243856e-32 -3.57863696e-11]
[-3.43423191e-33 5.81664503e-59 3.57863696e-11]
[-1.37369276e-32 -5.81664503e-59 -3.57863696e-11]
[ 4.52233847e-49 -3.98396234e-10 5.64981079e-10]
[-3.43423191e-33 3.98396234e-10 5.64981079e-10]
[ 4.52233847e-49 -3.98396234e-10 -5.64981079e-10]
[ 6.86846381e-33 3.98396234e-10 -5.64981079e-10]
[ 4.52233847e-49 -3.98396234e-10 5.64981079e-10]
[ 1.71711595e-33 3.98396234e-10 5.64981079e-10]
[ 4.52233847e-49 -3.98396234e-10 -5.64981079e-10]
[-4.52233847e-49 3.98396234e-10 -5.64981079e-10]
[ 6.86846381e-33 1.58497542e-31 6.01644217e-10]
[-1.03026957e-32 -1.58497542e-31 -6.01644217e-10]
[-8.99581211e-71 7.92487711e-32 6.01644217e-10]
[-1.37369276e-32 -1.58497542e-31 -6.01644217e-10]]
stress = [ 2.33947348e-13 -1.36413808e-11 5.55160248e-11 1.20049549e-58
-1.74748786e-82 1.07512571e-34]
energy per atom = -4.360286573300867
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0