element(s):
['Mn']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2351']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2351, 0, 0], [0, 4.2351, 0], [0, 0, 4.2351]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:04:33      -15.734469        5.0034
BFGS:    1 17:04:33      -16.484047        4.9687
BFGS:    2 17:04:33      -17.219773        4.8224
BFGS:    3 17:04:33      -17.924391        4.5483
BFGS:    4 17:04:33      -18.576858        4.1233
BFGS:    5 17:04:33      -19.149373        3.4699
BFGS:    6 17:04:33      -19.604052        2.5406
BFGS:    7 17:04:33      -19.896728        1.3054
BFGS:    8 17:04:33      -19.969110        0.4252
BFGS:    9 17:04:33      -19.975954        0.0482
BFGS:   10 17:04:33      -19.976048        0.0015
BFGS:   11 17:04:33      -19.976048        0.0000
BFGS:   12 17:04:33      -19.976048        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.396303815683653e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.823230137165579, 7.022415099968119e-34, 4.483292189826986e-33], [-8.348139189165297e-33, 3.823230137165578, -2.5767062067732425e-17], [5.359965235955196e-33, -2.5767062067732444e-17, 3.8232301371655795]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.39630382e-11  4.39630382e-11  4.39630382e-11  7.60298814e-27
 -9.13527623e-34 -1.77173542e-50]
energy per atom =  -4.9940119300655255
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0