element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B_oP16_62_cd_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974']
model name:
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni']
representative atom coordinates = [[0.00692095 0.25 0.41270791]
[0.8282189 0.94590002 0.13714974]
[0.36993921 0.25 0.5595401 ]]
spacegroup = 62
cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:07 -87.251078 0.7365
BFGS: 1 15:45:07 -87.287464 0.7216
BFGS: 2 15:45:07 -87.414507 0.6417
BFGS: 3 15:45:07 -87.484436 0.5512
BFGS: 4 15:45:07 -87.518649 0.4517
BFGS: 5 15:45:07 -87.541042 0.3679
BFGS: 6 15:45:07 -87.571422 0.2859
BFGS: 7 15:45:07 -87.600663 0.1893
BFGS: 8 15:45:07 -87.617716 0.1888
BFGS: 9 15:45:07 -87.624710 0.1760
BFGS: 10 15:45:07 -87.631421 0.1122
BFGS: 11 15:45:07 -87.635363 0.1141
BFGS: 12 15:45:07 -87.638677 0.1321
BFGS: 13 15:45:07 -87.641377 0.1525
BFGS: 14 15:45:07 -87.645236 0.1751
BFGS: 15 15:45:07 -87.649786 0.1863
BFGS: 16 15:45:07 -87.653595 0.1746
BFGS: 17 15:45:07 -87.655943 0.1496
BFGS: 18 15:45:07 -87.658025 0.1211
BFGS: 19 15:45:07 -87.661176 0.0818
BFGS: 20 15:45:07 -87.665402 0.0875
BFGS: 21 15:45:07 -87.668833 0.0827
BFGS: 22 15:45:07 -87.670369 0.0713
BFGS: 23 15:45:07 -87.671158 0.0627
BFGS: 24 15:45:07 -87.671923 0.0560
BFGS: 25 15:45:07 -87.672831 0.0510
BFGS: 26 15:45:07 -87.673566 0.0494
BFGS: 27 15:45:07 -87.674120 0.0486
BFGS: 28 15:45:07 -87.674659 0.0459
BFGS: 29 15:45:07 -87.675253 0.0379
BFGS: 30 15:45:07 -87.675659 0.0314
BFGS: 31 15:45:07 -87.675838 0.0260
BFGS: 32 15:45:07 -87.675949 0.0292
BFGS: 33 15:45:07 -87.676136 0.0319
BFGS: 34 15:45:07 -87.676472 0.0321
BFGS: 35 15:45:07 -87.676895 0.0255
BFGS: 36 15:45:07 -87.677175 0.0174
BFGS: 37 15:45:07 -87.677257 0.0119
BFGS: 38 15:45:07 -87.677278 0.0094
BFGS: 39 15:45:07 -87.677301 0.0074
BFGS: 40 15:45:07 -87.677336 0.0071
BFGS: 41 15:45:08 -87.677361 0.0047
BFGS: 42 15:45:08 -87.677370 0.0025
BFGS: 43 15:45:08 -87.677372 0.0018
BFGS: 44 15:45:08 -87.677373 0.0016
BFGS: 45 15:45:08 -87.677374 0.0013
BFGS: 46 15:45:08 -87.677376 0.0010
BFGS: 47 15:45:08 -87.677377 0.0006
BFGS: 48 15:45:08 -87.677378 0.0001
BFGS: 49 15:45:08 -87.677378 0.0000
BFGS: 50 15:45:08 -87.677378 0.0000
BFGS: 51 15:45:08 -87.677378 0.0000
BFGS: 52 15:45:08 -87.677378 0.0000
BFGS: 53 15:45:08 -87.677378 0.0000
Minimization converged after 53 steps.
Maximum force component: 3.2212685349003456e-09 eV/Angstrom
Maximum stress component: 9.596946858343448e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.01608146 0.25 0.40996464]
[0.48391854 0.75 0.90996464]
[0.98391854 0.75 0.59003536]
[0.51608146 0.25 0.09003536]
[0.8321136 0.93914936 0.12531915]
[0.6678864 0.06085064 0.62531915]
[0.1678864 0.43914936 0.87468085]
[0.3321136 0.56085064 0.37468085]
[0.1678864 0.06085064 0.87468085]
[0.3321136 0.93914936 0.37468085]
[0.8321136 0.56085064 0.12531915]
[0.6678864 0.43914936 0.62531915]
[0.36628615 0.25 0.56134414]
[0.13371385 0.75 0.06134414]
[0.63371385 0.75 0.43865586]
[0.86628615 0.25 0.93865586]]
cellpar = Cell([[6.601117091739202, -1.855018488224884e-36, 0.0], [2.4609772506251605e-36, 7.19400257749798, 0.0], [0.0, 0.0, 4.6369478552364995]])
forces = [[ 1.93643644e-09 1.77345856e-31 -3.46012121e-10]
[-1.93643644e-09 -3.54691712e-31 -3.46012121e-10]
[-1.93643644e-09 -1.77345856e-31 3.46012121e-10]
[ 1.93643644e-09 -7.09383423e-31 3.46012121e-10]
[-6.91932701e-10 2.31956835e-09 -1.08028335e-10]
[ 6.91932701e-10 -2.31956835e-09 -1.08028335e-10]
[ 6.91932701e-10 2.31956835e-09 1.08028335e-10]
[-6.91932701e-10 -2.31956835e-09 1.08028335e-10]
[ 6.91932701e-10 -2.31956835e-09 1.08028335e-10]
[-6.91932701e-10 2.31956835e-09 1.08028335e-10]
[-6.91932701e-10 -2.31956835e-09 -1.08028335e-10]
[ 6.91932701e-10 2.31956835e-09 -1.08028335e-10]
[-3.22126853e-09 3.54691712e-31 -2.34340349e-09]
[ 3.22126853e-09 -7.09383423e-31 -2.34340349e-09]
[ 3.22126853e-09 -9.05227495e-46 2.34340349e-09]
[-3.22126853e-09 -7.09383423e-31 2.34340349e-09]]
stress = [9.59694686e-11 1.24872050e-11 8.57671745e-11 0.00000000e+00
0.00000000e+00 1.03822725e-33]
energy per atom = -5.479836096913604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0