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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 11:27:27       -6.015162         3.191698
BFGS:    1 11:27:27       -6.426433         2.752212
BFGS:    2 11:27:27       -6.770496         1.722917
BFGS:    3 11:27:27       -6.897246         0.222590
BFGS:    4 11:27:27       -6.898604         0.061294
BFGS:    5 11:27:27       -6.898721         0.001541
BFGS:    6 11:27:27       -6.898721         0.000011
BFGS:    7 11:27:27       -6.898721         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.43122263884023e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Nd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.8507176380328865, 9.636478363727109e-33, 9.753177485882914e-33], [9.41415909550613e-33, 3.8507176380328865, -4.5020013916441886e-17], [-1.6560250966547638e-32, -4.5020013916441873e-17, 3.8507176380328865]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [6.43122264e-11 6.43122264e-11 6.43122264e-11 1.19717746e-26
 3.47542505e-35 1.32412073e-51]
energy per atom =  -3.449360520467468
===============================================
==== 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 11:27:30       -6.864306         0.913949
BFGS:    1 11:27:30       -6.891190         0.447601
BFGS:    2 11:27:30       -6.898569         0.066566
BFGS:    3 11:27:30       -6.898720         0.003944
BFGS:    4 11:27:30       -6.898721         0.000032
BFGS:    5 11:27:30       -6.898721         0.000000
BFGS:    6 11:27:30       -6.898721         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.7288940533249034e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Nd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.8507176379489154, -1.4158034056832622e-33, 1.0479545904508156e-34], [6.98603895528071e-33, 3.8507176379489154, 1.3509090247006107e-19], [-1.2167581736915074e-33, 1.3509090247006966e-19, 3.8507176379489154]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.72889405e-15  1.72889405e-15  1.72889405e-15  1.38029718e-31
 -2.77086812e-34 -7.68116304e-51]
energy per atom =  -3.4493605204674704
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0