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 15:19:22       -4.945354        1.0686
BFGS:    1 15:19:22       -4.992212        0.9761
BFGS:    2 15:19:22       -5.112112        0.6040
BFGS:    3 15:19:22       -5.167234        0.1082
BFGS:    4 15:19:22       -5.168713        0.0190
BFGS:    5 15:19:22       -5.168759        0.0005
BFGS:    6 15:19:22       -5.168759        0.0000
BFGS:    7 15:19:22       -5.168759        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.532647026304706e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Nd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.885020770017506, -4.1811926791659814e-32, -9.953616188827149e-33], [-1.637418309964545e-32, 3.885020770017506, -8.001876250710041e-18], [-1.0788450080418524e-32, -8.001876250710046e-18, 3.885020770017506]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.53264703e-12 -6.53264703e-12 -6.53264703e-12  1.60617200e-27
 -3.40269112e-35  7.83109965e-51]
energy per atom =  -2.584379365458745
===============================================
==== 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 15:19:23       -5.168107        0.0669
BFGS:    1 15:19:23       -5.168285        0.0571
BFGS:    2 15:19:23       -5.168759        0.0009
BFGS:    3 15:19:23       -5.168759        0.0000
BFGS:    4 15:19:23       -5.168759        0.0000
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
 4.64019240e-59 1.27497822e-62]
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