element(s):
['Al', 'N', 'Ti']
AFLOW prototype label:
ABC2_hP8_194_c_a_f
Parameter names:
['a', 'c/a', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0295', '4.5587721', '0.58708212']
model name:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'N', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.58708212]]
spacegroup =  194
cell =  [[3.0295, 0, 0], [-1.51475, 2.623623960765, 0], [0, 0, 13.8108]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:07:40      -41.253013        0.6722
BFGS:    1 11:07:40      -41.271055        0.6271
BFGS:    2 11:07:40      -41.349031        0.4120
BFGS:    3 11:07:40      -41.400927        0.2641
BFGS:    4 11:07:40      -41.427672        0.2576
BFGS:    5 11:07:40      -41.432880        0.1665
BFGS:    6 11:07:40      -41.434766        0.1237
BFGS:    7 11:07:40      -41.435694        0.1103
BFGS:    8 11:07:40      -41.436024        0.0964
BFGS:    9 11:07:40      -41.436922        0.0750
BFGS:   10 11:07:40      -41.437938        0.0691
BFGS:   11 11:07:40      -41.438711        0.0352
BFGS:   12 11:07:40      -41.438916        0.0084
BFGS:   13 11:07:40      -41.438935        0.0014
BFGS:   14 11:07:40      -41.438936        0.0001
BFGS:   15 11:07:40      -41.438936        0.0000
BFGS:   16 11:07:40      -41.438936        0.0000
BFGS:   17 11:07:40      -41.438936        0.0000
Minimization converged after 17 steps.
Maximum force component: 2.365923679192861e-09 eV/Angstrom
Maximum stress component: 2.6874876559871147e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333336e-09 0.00000000e+00]
 [9.99999997e-01 3.33333336e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 5.90102185e-01]
 [6.66666663e-01 3.33333337e-01 9.01021852e-02]
 [6.66666663e-01 3.33333337e-01 4.09897815e-01]
 [3.33333330e-01 6.66666670e-01 9.09897815e-01]]
cellpar =  Cell([[2.9535169928848735, -1.0055579265708752e-17, -1.5018500985992958e-36], [-1.4767584964424367, 2.5578207463473235, -2.996771356519107e-36], [-2.8879100484381744e-37, 1.3875346828523072e-37, 13.597478685538583]])
forces =  [[-4.85398768e-32  1.65259445e-49  3.35203730e-31]
 [-7.28098153e-32  4.20367664e-32 -2.45684362e-68]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.21349692e-31  4.20367664e-32  2.36592368e-09]
 [-2.42699384e-32 -1.26110299e-31  2.36592368e-09]
 [ 2.66969323e-31  4.20367664e-32 -2.36592368e-09]
 [-8.49447845e-32 -2.10183832e-32 -2.36592368e-09]]
stress =  [ 2.68748766e-10  2.68748766e-10  2.28450562e-12 -1.47666073e-33
 -9.20754508e-34  1.39533351e-25]
energy per atom =  -5.179866963015808
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0