element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_tI8_139_ad_b
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:
['3.8731', '2.2419509']
model name:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:27:38      -31.106262         1.276722
BFGS:    1 15:27:38      -31.130104         1.250400
BFGS:    2 15:27:38      -31.192205         1.175465
BFGS:    3 15:27:38      -31.249620         1.095266
BFGS:    4 15:27:38      -31.302268         1.008971
BFGS:    5 15:27:38      -31.350026         0.915669
BFGS:    6 15:27:38      -31.392723         0.814403
BFGS:    7 15:27:38      -31.430143         0.704224
BFGS:    8 15:27:38      -31.462035         0.584259
BFGS:    9 15:27:38      -31.488132         0.453815
BFGS:   10 15:27:38      -31.508197         0.312520
BFGS:   11 15:27:38      -31.522133         0.300215
BFGS:   12 15:27:38      -31.530316         0.303678
BFGS:   13 15:27:38      -31.534287         0.284710
BFGS:   14 15:27:38      -31.540850         0.224917
BFGS:   15 15:27:38      -31.549756         0.161032
BFGS:   16 15:27:38      -31.554363         0.076049
BFGS:   17 15:27:38      -31.555115         0.013069
BFGS:   18 15:27:38      -31.555147         0.001311
BFGS:   19 15:27:38      -31.555148         0.000101
BFGS:   20 15:27:38      -31.555148         0.000006
BFGS:   21 15:27:38      -31.555148         0.000000
BFGS:   22 15:27:38      -31.555148         0.000000
Minimization converged after 22 steps.
Maximum force component: 3.964150364038019e-31 eV/Angstrom
Maximum stress component: 5.794840268299948e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [7.70994990e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 7.10084780e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.89355941e-32 7.50000000e-01]
 [1.75189438e-48 1.42016956e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.905645067776694, -1.0157736307996427e-37, -5.374921073169512e-32], [1.1615212217086864e-36, 3.9056450677766934, 3.710130477672144e-17], [2.322656457811506e-32, 7.850419764733638e-17, 8.040252141388398]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.01759903e-33 -3.87055578e-48 -3.96415036e-31]
 [-2.86289512e-64 -9.67638944e-49 -9.91037591e-32]
 [ 5.36792835e-64  1.81432302e-48  1.85819548e-31]
 [ 1.35395978e-32  7.52199879e-34  2.35371428e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-5.79484027e-11 -5.79484027e-11  3.46178687e-11  1.02348186e-26
  4.90645744e-35  5.12792526e-51]
energy per atom =  -3.9443934455284984
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0