element(s):
['Ca']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5035']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  221
cell =  [[3.5035, 0, 0], [0, 3.5035, 0], [0, 0, 3.5035]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:36:36       -8.388985         3.527010
BFGS:    1 16:36:36       -7.993055         2.719962
BFGS:    2 16:36:36       -7.631386         2.104267
BFGS:    3 16:36:36       -7.300356         1.628418
BFGS:    4 16:36:36       -6.996555         1.256606
BFGS:    5 16:36:36       -6.716846         0.963866
BFGS:    6 16:36:36       -6.458612         0.731234
BFGS:    7 16:36:36       -6.219423         0.599959
BFGS:    8 16:36:36       -5.997320         0.258881
BFGS:    9 16:36:36       -5.839031         0.335847
BFGS:   10 16:36:36       -5.642835         0.077815
BFGS:   11 16:36:36       -5.586224         0.053384
BFGS:   12 16:36:36       -5.466394         0.005446
BFGS:   13 16:36:36       -5.453104         0.000437
BFGS:   14 16:36:36       -5.451947         0.000004
BFGS:   15 16:36:36       -5.451935         0.000000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.999806691079886e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[5.395565850951137, -4.014230456494349e-32, -7.949697065185002e-33], [-2.6867977105186805e-32, 5.395565850951137, -1.2411288855499942e-17], [4.418723260429713e-32, -1.2411288855499985e-17, 5.395565850951137]])
forces =  [[0. 0. 0.]]
stress =  [ 6.99980669e-11  6.99980669e-11  6.99980669e-11 -1.75744034e-26
  3.62225697e-44  3.37888621e-59]
energy per atom =  -5.451935487502887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0