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:
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
==== 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 17:00:59      -20.639646        0.5447
BFGS:    1 17:00:59      -20.650051        0.4778
BFGS:    2 17:00:59      -20.665831        0.2641
BFGS:    3 17:00:59      -20.667421        0.2109
BFGS:    4 17:00:59      -20.671058        0.1149
BFGS:    5 17:00:59      -20.672428        0.1159
BFGS:    6 17:00:59      -20.673195        0.0916
BFGS:    7 17:00:59      -20.673656        0.0625
BFGS:    8 17:00:59      -20.674186        0.0536
BFGS:    9 17:01:00      -20.674487        0.0297
BFGS:   10 17:01:00      -20.674562        0.0068
BFGS:   11 17:01:00      -20.674568        0.0010
BFGS:   12 17:01:00      -20.674568        0.0008
BFGS:   13 17:01:00      -20.674568        0.0007
BFGS:   14 17:01:00      -20.674568        0.0004
BFGS:   15 17:01:00      -20.674568        0.0003
BFGS:   16 17:01:00      -20.674568        0.0001
BFGS:   17 17:01:00      -20.674568        0.0000
BFGS:   18 17:01:00      -20.674568        0.0000
BFGS:   19 17:01:00      -20.674568        0.0000
BFGS:   20 17:01:00      -20.674568        0.0000
Minimization converged after 20 steps.
Maximum force component: 1.9298418817842444e-09 eV/Angstrom
Maximum stress component: 2.497818947369583e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.35437292]
 [0.66666667 0.33333333 0.64562708]
 [0.33333333 0.66666667 0.84785987]
 [0.66666667 0.33333333 0.15214013]]
cellpar =  Cell([[4.012735865357383, -3.955690041601692e-19, 5.16538483343743e-38], [-2.0063679326786916, 3.4751311980764266, -3.0077028175925244e-38], [2.00906795519803e-37, 9.436959290506571e-37, 4.983744045282899]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.94607882e-32  5.71123988e-32  1.92984188e-09]
 [ 2.47303941e-32 -3.65427289e-46 -1.92984188e-09]
 [-3.29738588e-32  5.71123988e-32  3.63068402e-10]
 [ 6.59477176e-32 -6.87552509e-47 -3.63068402e-10]]
stress =  [-2.40853749e-10 -2.40853749e-10  2.49781895e-10  4.74462907e-34
  8.21793861e-34  8.43346490e-26]
energy per atom =  -4.134913576823075
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0