element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0211', '1.2156872', '0.64900192', '0.14827124']
model name:
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ni']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.35099808]
 [0.33333333 0.66666667 0.85172876]]
spacegroup =  164
cell =  [[4.0211, 0, 0], [-2.01055, 3.4823747511576, 0], [0, 0, 4.8884]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:11:45      -20.978062        0.8783
BFGS:    1 18:11:45      -21.015477        0.7913
BFGS:    2 18:11:45      -21.137756        0.5139
BFGS:    3 18:11:45      -21.190577        0.1878
BFGS:    4 18:11:45      -21.192935        0.1190
BFGS:    5 18:11:45      -21.194712        0.1287
BFGS:    6 18:11:45      -21.196404        0.1183
BFGS:    7 18:11:45      -21.197172        0.0976
BFGS:    8 18:11:45      -21.197902        0.0877
BFGS:    9 18:11:45      -21.198793        0.0948
BFGS:   10 18:11:45      -21.199493        0.0590
BFGS:   11 18:11:45      -21.199732        0.0166
BFGS:   12 18:11:45      -21.199766        0.0057
BFGS:   13 18:11:45      -21.199768        0.0056
BFGS:   14 18:11:45      -21.199770        0.0055
BFGS:   15 18:11:45      -21.199773        0.0036
BFGS:   16 18:11:45      -21.199774        0.0012
BFGS:   17 18:11:45      -21.199774        0.0002
BFGS:   18 18:11:45      -21.199774        0.0000
BFGS:   19 18:11:45      -21.199774        0.0000
BFGS:   20 18:11:45      -21.199774        0.0000
BFGS:   21 18:11:45      -21.199774        0.0000
Minimization converged after 21 steps.
Maximum force component: 3.3912009485270737e-09 eV/Angstrom
Maximum stress component: 2.2626523105846777e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.32554824]
 [0.66666667 0.33333333 0.67445176]
 [0.33333333 0.66666667 0.82658931]
 [0.66666667 0.33333333 0.17341069]]
cellpar =  Cell([[4.0570093828553535, -5.310779414445039e-19, 6.603257041311279e-36], [-2.0285046914276768, 3.513473188944562, 1.2721166405600486e-37], [-5.257270153158849e-38, -1.1715933772980662e-36, 4.903667416846388]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.00039009e-31 -5.77425342e-32 -2.75671074e-09]
 [-1.33350671e-31  2.30970137e-31  2.75671074e-09]
 [ 3.00039009e-31  1.73227603e-31  3.39120095e-09]
 [ 2.00026006e-31 -1.15485068e-31 -3.39120095e-09]]
stress =  [ 2.26265231e-10  2.26265231e-10 -8.92611951e-11  1.90779427e-33
  3.30439661e-33 -3.22394340e-26]
energy per atom =  -4.239954796616287
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0