element(s):
['Mg', 'Nd']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.1431']
Parameter values for parameter set 1:
['3.8976']
model name:
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mg', 'Nd']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[4.1431, 0, 0], [0, 4.1431, 0], [0, 0, 4.1431]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:33:54       -4.945354         1.068638
BFGS:    1 12:33:54       -4.992212         0.976076
BFGS:    2 12:33:54       -5.112112         0.604011
BFGS:    3 12:33:54       -5.167234         0.108191
BFGS:    4 12:33:54       -5.168713         0.019048
BFGS:    5 12:33:54       -5.168759         0.000469
BFGS:    6 12:33:54       -5.168759         0.000002
BFGS:    7 12:33:54       -5.168759         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.532587070319258e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Nd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.8850207700175066, 6.180561770419978e-33, -1.4323864974963256e-32], [3.0084963379749294e-32, 3.8850207700175066, -1.0232976408831235e-17], [-3.081186520184784e-33, -1.023297640883124e-17, 3.8850207700175066]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.53258707e-12 -6.53258707e-12 -6.53258707e-12  6.69595878e-28
  2.04161467e-34 -9.32178132e-51]
energy per atom =  -2.5843793654587435
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mg', 'Nd']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.8976, 0, 0], [0, 3.8976, 0], [0, 0, 3.8976]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:33:56       -5.168107         0.066907
BFGS:    1 12:33:56       -5.168285         0.057135
BFGS:    2 12:33:56       -5.168759         0.000938
BFGS:    3 12:33:56       -5.168759         0.000013
BFGS:    4 12:33:56       -5.168759         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.638203356796139e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Nd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.885020770577623, -3.261230615102945e-35, -6.640249102794885e-33], [-6.083055732488972e-36, 3.885020770577623, 4.9121877101227254e-20], [-2.3570186606561766e-33, 4.912187710122723e-20, 3.885020770577623]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [9.63820336e-11 9.63820336e-11 9.63820336e-11 2.14289281e-26
 4.60914632e-59 5.96104004e-64]
energy per atom =  -2.584379365458743
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0