element(s):
['Mg', 'Nd']
AFLOW prototype label:
A2B_cF24_227_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.9016']
model name:
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Nd']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[8.9016, 0, 0], [0, 8.9016, 0], [0, 0, 8.9016]]
=========================================
Step Time Energy fmax
BFGS: 0 16:17:20 -55.596645 0.557604
BFGS: 1 16:17:20 -55.609906 0.552211
BFGS: 2 16:17:20 -55.690174 0.517890
BFGS: 3 16:17:20 -55.765231 0.482741
BFGS: 4 16:17:20 -55.834954 0.446751
BFGS: 5 16:17:20 -55.899214 0.409906
BFGS: 6 16:17:20 -55.957882 0.372191
BFGS: 7 16:17:20 -56.010827 0.333592
BFGS: 8 16:17:20 -56.057915 0.294095
BFGS: 9 16:17:20 -56.099010 0.253683
BFGS: 10 16:17:20 -56.133973 0.212342
BFGS: 11 16:17:20 -56.162665 0.170056
BFGS: 12 16:17:20 -56.184942 0.126810
BFGS: 13 16:17:20 -56.200659 0.082587
BFGS: 14 16:17:20 -56.209668 0.037372
BFGS: 15 16:17:20 -56.211945 0.000761
BFGS: 16 16:17:20 -56.211946 0.000007
BFGS: 17 16:17:20 -56.211946 0.000000
Minimization converged after 17 steps.
Maximum force component: 2.774153079584568e-32 eV/Angstrom
Maximum stress component: 4.4215965325592035e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd', 'Nd']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.43737299e-33 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]]
cellpar = Cell([[8.642535792133001, -1.2965777477926697e-32, -2.0282065053268068e-32], [-4.5506960100309114e-33, 8.642535792133001, -7.30573758497808e-18], [-7.300825742299339e-33, -7.305737584978082e-18, 8.642535792133001]])
forces = [[-1.66449185e-33 6.93538270e-35 -1.10966123e-33]
[-4.43864493e-33 6.65796739e-33 -7.21279801e-33]
[-3.05156839e-33 2.77415308e-33 1.94190716e-33]
[ 1.10966123e-33 5.13218320e-33 -1.10966123e-33]
[ 2.98221456e-33 -1.38707654e-32 -1.16514429e-32]
[ 1.27611042e-32 -1.66449185e-32 7.76762862e-33]
[ 5.54830616e-33 -8.32372637e-66 -1.30206121e-65]
[ 2.77415308e-34 2.91286073e-33 1.38707654e-34]
[-2.77415308e-33 -1.94190716e-32 6.65796739e-33]
[ 7.21279801e-33 -1.56739649e-32 1.05417817e-32]
[ 5.54830616e-34 1.10966123e-32 -9.98695109e-33]
[-6.65796739e-33 2.77415308e-33 -2.21932246e-33]
[-1.10966123e-33 1.66449185e-33 -1.40703388e-51]
[-4.06690381e-66 1.30645272e-32 -3.32898370e-33]
[-4.43864493e-33 -2.21932246e-33 9.43212047e-33]
[ 6.45247871e-67 5.54830616e-34 -1.10966123e-33]
[-2.69786387e-32 3.32898370e-33 -1.71997491e-32]
[-7.49021331e-33 9.98695109e-33 1.38014116e-32]
[ 1.10966123e-32 -6.65796739e-33 8.87728985e-33]
[-1.55352572e-32 1.10966123e-32 -2.55222083e-32]
[-2.21932246e-33 7.76762862e-33 -2.38577165e-32]
[ 1.71997491e-32 -9.84824343e-33 -2.48113316e-32]
[ 2.77415308e-32 9.43212047e-33 -9.98695109e-33]
[-1.77545797e-32 7.35150566e-33 -1.88642409e-32]]
stress = [ 4.42159653e-11 4.42159653e-11 4.42159653e-11 -1.40244751e-29
6.86374200e-36 -2.10594067e-52]
energy per atom = -2.342164410761636
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0