element(s):
['Mn', 'Pd']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0981', '1.0744973']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Pd']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[3.0981, 0, 0], [0, 3.0981, 0], [0, 0, 3.3289]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:56:07      -14.382751         5.280482
BFGS:    1 15:56:07      -14.944875         2.758927
BFGS:    2 15:56:07      -15.044714         2.355862
BFGS:    3 15:56:08      -15.082655         0.825263
BFGS:    4 15:56:08      -15.108176         0.765417
BFGS:    5 15:56:08      -15.205050         1.327222
BFGS:    6 15:56:08      -15.312404         1.406824
BFGS:    7 15:56:08      -15.428219         1.493171
BFGS:    8 15:56:08      -15.533254         1.376642
BFGS:    9 15:56:08      -15.611359         1.004974
BFGS:   10 15:56:08      -15.649403         0.427413
BFGS:   11 15:56:08      -15.652390         0.041440
BFGS:   12 15:56:08      -15.652422         0.003278
BFGS:   13 15:56:08      -15.652422         0.000973
BFGS:   14 15:56:08      -15.652422         0.000000
BFGS:   15 15:56:08      -15.652422         0.000000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.56308547297711e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Pd']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.708030106330681, -6.042033127812489e-35, -3.574789288041406e-32], [-1.877639216267285e-35, 2.708030106330681, -9.062457251013847e-17], [-1.5487903920157533e-32, -1.0024838099645373e-16, 3.8027863784635927]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.34355608e-12  1.34355608e-12  2.56308547e-12 -8.85824602e-29
 -1.51132229e-44 -1.35779022e-60]
energy per atom =  -7.826211150290376
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0