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:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001
==== 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 15:18:37 -61.696327 0.552742
BFGS: 1 15:18:37 -61.729489 0.506461
BFGS: 2 15:18:37 -61.879160 0.283456
BFGS: 3 15:18:37 -61.951841 0.402596
BFGS: 4 15:18:37 -61.989248 0.426861
BFGS: 5 15:18:37 -62.063579 0.352948
BFGS: 6 15:18:37 -62.118962 0.325340
BFGS: 7 15:18:37 -62.143574 0.230889
BFGS: 8 15:18:37 -62.153483 0.119845
BFGS: 9 15:18:37 -62.156961 0.118709
BFGS: 10 15:18:37 -62.161848 0.092391
BFGS: 11 15:18:37 -62.164162 0.094953
BFGS: 12 15:18:37 -62.165135 0.095076
BFGS: 13 15:18:37 -62.166034 0.091558
BFGS: 14 15:18:37 -62.168046 0.077318
BFGS: 15 15:18:37 -62.171011 0.080490
BFGS: 16 15:18:37 -62.173848 0.071935
BFGS: 17 15:18:37 -62.175103 0.080365
BFGS: 18 15:18:37 -62.175500 0.076858
BFGS: 19 15:18:37 -62.175836 0.072197
BFGS: 20 15:18:37 -62.176593 0.064445
BFGS: 21 15:18:37 -62.177920 0.055820
BFGS: 22 15:18:37 -62.179857 0.070956
BFGS: 23 15:18:37 -62.181979 0.075769
BFGS: 24 15:18:38 -62.183995 0.085513
BFGS: 25 15:18:38 -62.185804 0.082194
BFGS: 26 15:18:38 -62.187590 0.062604
BFGS: 27 15:18:38 -62.189138 0.065373
BFGS: 28 15:18:38 -62.190194 0.061055
BFGS: 29 15:18:38 -62.191029 0.050225
BFGS: 30 15:18:38 -62.191841 0.036565
BFGS: 31 15:18:38 -62.192437 0.035214
BFGS: 32 15:18:38 -62.192724 0.037095
BFGS: 33 15:18:38 -62.192895 0.037972
BFGS: 34 15:18:38 -62.193160 0.039092
BFGS: 35 15:18:38 -62.193733 0.041385
BFGS: 36 15:18:38 -62.194745 0.045321
BFGS: 37 15:18:38 -62.195935 0.049864
BFGS: 38 15:18:38 -62.196733 0.052163
BFGS: 39 15:18:38 -62.197055 0.051460
BFGS: 40 15:18:38 -62.197254 0.049748
BFGS: 41 15:18:38 -62.197707 0.044801
BFGS: 42 15:18:38 -62.198563 0.036834
BFGS: 43 15:18:38 -62.199800 0.036022
BFGS: 44 15:18:38 -62.200700 0.020899
BFGS: 45 15:18:38 -62.200948 0.005254
BFGS: 46 15:18:38 -62.200972 0.002679
BFGS: 47 15:18:38 -62.200973 0.002466
BFGS: 48 15:18:38 -62.200973 0.002451
BFGS: 49 15:18:38 -62.200975 0.002475
BFGS: 50 15:18:38 -62.200979 0.002410
BFGS: 51 15:18:38 -62.200987 0.002080
BFGS: 52 15:18:38 -62.201000 0.002299
BFGS: 53 15:18:38 -62.201011 0.001578
BFGS: 54 15:18:38 -62.201014 0.000481
BFGS: 55 15:18:38 -62.201015 0.000059
BFGS: 56 15:18:38 -62.201015 0.000005
BFGS: 57 15:18:38 -62.201015 0.000000
BFGS: 58 15:18:38 -62.201015 0.000000
BFGS: 59 15:18:38 -62.201015 0.000000
BFGS: 60 15:18:38 -62.201015 0.000000
Minimization converged after 60 steps.
Maximum force component: 7.617454540241406e-10 eV/Angstrom
Maximum stress component: 1.2211239790603312e-10 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 = [[0.03558235 0.25 0.40690876]
[0.46441765 0.75 0.90690876]
[0.96441765 0.75 0.59309124]
[0.53558235 0.25 0.09309124]
[0.81742599 0.94499775 0.10804083]
[0.68257401 0.05500225 0.60804083]
[0.18257401 0.44499775 0.89195917]
[0.31742599 0.55500225 0.39195917]
[0.18257401 0.05500225 0.89195917]
[0.31742599 0.94499775 0.39195917]
[0.81742599 0.55500225 0.10804083]
[0.68257401 0.44499775 0.60804083]
[0.39115878 0.25 0.58950261]
[0.10884122 0.75 0.08950261]
[0.60884122 0.75 0.41049739]
[0.89115878 0.25 0.91049739]]
cellpar = Cell([[6.770120014163898, 3.1892609345192705e-36, 0.0], [-1.1750727391104654e-35, 7.445141986382851, 0.0], [0.0, 0.0, 4.702575472607099]])
forces = [[ 6.47931874e-10 -9.17684601e-32 6.25143110e-10]
[-6.47931874e-10 -9.17684601e-32 6.25143110e-10]
[-6.47931874e-10 1.83536920e-31 -6.25143110e-10]
[ 6.47931874e-10 -4.58842301e-32 -6.25143110e-10]
[-3.01234343e-10 -7.61745454e-10 -2.22710486e-10]
[ 3.01234343e-10 7.61745454e-10 -2.22710486e-10]
[ 3.01234343e-10 -7.61745454e-10 2.22710486e-10]
[-3.01234343e-10 7.61745454e-10 2.22710486e-10]
[ 3.01234343e-10 7.61745454e-10 2.22710486e-10]
[-3.01234343e-10 -7.61745454e-10 2.22710486e-10]
[-3.01234343e-10 7.61745454e-10 -2.22710486e-10]
[ 3.01234343e-10 -7.61745454e-10 -2.22710486e-10]
[ 3.59261074e-10 1.69240324e-46 -3.16351829e-10]
[-3.59261074e-10 -1.69240324e-46 -3.16351829e-10]
[-3.59261074e-10 -1.69240324e-46 3.16351829e-10]
[ 3.59261074e-10 2.29421150e-31 3.16351829e-10]]
stress = [-2.33171081e-11 1.22112398e-10 7.24168402e-11 0.00000000e+00
0.00000000e+00 -2.69881445e-46]
energy per atom = -3.887563410529902
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0