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 10:05:01      -31.106262         1.276722
BFGS:    1 10:05:01      -31.130104         1.250400
BFGS:    2 10:05:01      -31.192205         1.175465
BFGS:    3 10:05:01      -31.249620         1.095266
BFGS:    4 10:05:01      -31.302268         1.008971
BFGS:    5 10:05:01      -31.350026         0.915669
BFGS:    6 10:05:01      -31.392723         0.814403
BFGS:    7 10:05:01      -31.430143         0.704224
BFGS:    8 10:05:01      -31.462035         0.584259
BFGS:    9 10:05:01      -31.488132         0.453815
BFGS:   10 10:05:01      -31.508197         0.312520
BFGS:   11 10:05:01      -31.522133         0.300215
BFGS:   12 10:05:01      -31.530316         0.303678
BFGS:   13 10:05:01      -31.534287         0.284710
BFGS:   14 10:05:01      -31.540850         0.224917
BFGS:   15 10:05:01      -31.549756         0.161032
BFGS:   16 10:05:01      -31.554363         0.076049
BFGS:   17 10:05:01      -31.555115         0.013069
BFGS:   18 10:05:01      -31.555147         0.001311
BFGS:   19 10:05:01      -31.555148         0.000101
BFGS:   20 10:05:01      -31.555148         0.000006
BFGS:   21 10:05:01      -31.555148         0.000000
BFGS:   22 10:05:01      -31.555148         0.000000
Minimization converged after 22 steps.
Maximum force component: 2.38468420336662e-31 eV/Angstrom
Maximum stress component: 5.794829377632296e-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]
 [1.15106170e-33 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 6.11461894e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.89355941e-32 7.50000000e-01]
 [0.00000000e+00 1.38072041e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 9.58144053e-35]]
cellpar =  Cell([[3.905645067776694, -1.8866975410118565e-36, -5.006685756767395e-32], [-4.221643581841239e-37, 3.905645067776694, 1.0183957688189426e-17], [-1.8535643987278025e-32, 2.018915247888824e-17, 8.040252141388395]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.01759903e-33  2.48850517e-49  9.91037591e-32]
 [-5.14056266e-64  5.59913664e-49  2.22983458e-31]
 [-5.49754943e-64  3.00879952e-33  2.38468420e-31]
 [-2.78446494e-64 -6.01759903e-33  1.20782706e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-5.79482938e-11 -5.79482938e-11  3.46171525e-11  8.40465538e-27
 -4.71798879e-43 -1.57140820e-58]
energy per atom =  -3.9443934455285
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0