element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_tI24_141_2e_e
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467']
model name:
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ti']
representative atom coordinates = [[0. 0. 0.24988557]
[0. 0. 0.4138066 ]
[0. 0. 0.07834467]]
spacegroup = 141
cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]]
=========================================
Step Time Energy fmax
BFGS: 0 20:00:20 -100.716688 1.051199
BFGS: 1 20:00:20 -100.838068 0.862010
BFGS: 2 20:00:20 -101.087614 0.269431
BFGS: 3 20:00:20 -101.132589 0.219819
BFGS: 4 20:00:20 -101.139713 0.198424
BFGS: 5 20:00:20 -101.161338 0.111614
BFGS: 6 20:00:20 -101.168054 0.099329
BFGS: 7 20:00:20 -101.169734 0.099949
BFGS: 8 20:00:20 -101.170132 0.097924
BFGS: 9 20:00:20 -101.170999 0.093301
BFGS: 10 20:00:20 -101.172710 0.085259
BFGS: 11 20:00:20 -101.175847 0.074649
BFGS: 12 20:00:20 -101.179561 0.063459
BFGS: 13 20:00:21 -101.182202 0.075066
BFGS: 14 20:00:21 -101.183544 0.068184
BFGS: 15 20:00:21 -101.184653 0.052329
BFGS: 16 20:00:21 -101.186073 0.044184
BFGS: 17 20:00:21 -101.187231 0.031410
BFGS: 18 20:00:21 -101.187660 0.020717
BFGS: 19 20:00:21 -101.187731 0.018175
BFGS: 20 20:00:21 -101.187752 0.017297
BFGS: 21 20:00:21 -101.187797 0.015111
BFGS: 22 20:00:21 -101.187875 0.010590
BFGS: 23 20:00:21 -101.187968 0.007655
BFGS: 24 20:00:21 -101.188019 0.003433
BFGS: 25 20:00:21 -101.188029 0.000687
BFGS: 26 20:00:21 -101.188029 0.000102
BFGS: 27 20:00:21 -101.188030 0.000005
BFGS: 28 20:00:21 -101.188030 0.000000
BFGS: 29 20:00:21 -101.188030 0.000000
Minimization converged after 29 steps.
Maximum force component: 3.835484743827318e-09 eV/Angstrom
Maximum stress component: 1.4475700311849425e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 1.46654600e-32 2.49327294e-01]
[5.00000000e-01 5.00000000e-01 7.49327294e-01]
[0.00000000e+00 5.00000000e-01 4.99327294e-01]
[5.00000000e-01 5.33289454e-33 9.99327294e-01]
[5.00000000e-01 0.00000000e+00 5.00672706e-01]
[0.00000000e+00 5.00000000e-01 6.72705595e-04]
[5.00000000e-01 5.00000000e-01 2.50672706e-01]
[0.00000000e+00 0.00000000e+00 7.50672706e-01]
[2.78044360e-33 1.14276312e-33 4.16481200e-01]
[5.00000000e-01 5.00000000e-01 9.16481200e-01]
[0.00000000e+00 5.00000000e-01 6.66481200e-01]
[5.00000000e-01 0.00000000e+00 1.66481200e-01]
[5.00000000e-01 0.00000000e+00 3.33518800e-01]
[0.00000000e+00 5.00000000e-01 8.33518800e-01]
[5.00000000e-01 5.00000000e-01 8.35187995e-02]
[0.00000000e+00 0.00000000e+00 5.83518800e-01]
[0.00000000e+00 0.00000000e+00 8.23351150e-02]
[5.00000000e-01 5.00000000e-01 5.82335115e-01]
[0.00000000e+00 5.00000000e-01 3.32335115e-01]
[5.00000000e-01 0.00000000e+00 8.32335115e-01]
[5.00000000e-01 1.14276312e-33 6.67664885e-01]
[2.04497465e-33 5.00000000e-01 1.67664885e-01]
[5.00000000e-01 5.00000000e-01 4.17664885e-01]
[0.00000000e+00 0.00000000e+00 9.17664885e-01]]
cellpar = Cell([[4.044785662437925, -1.155436418564693e-37, -2.4527929082030062e-39], [-1.7058350161953565e-37, 4.044785662437926, 3.1362450053472662e-18], [3.143615224678409e-38, 1.982907854814893e-17, 24.175000697925913]])
forces = [[ 3.11598953e-32 2.38019953e-27 2.90182023e-09]
[ 2.25909241e-32 2.38011228e-27 2.90182023e-09]
[ 6.23197906e-32 2.38015591e-27 2.90182023e-09]
[ 1.86959372e-32 2.38015591e-27 2.90182023e-09]
[-4.67398430e-33 -2.38021355e-27 -2.90182023e-09]
[-1.55799477e-33 -2.38020576e-27 -2.90182023e-09]
[-1.24639581e-32 -2.38014656e-27 -2.90182023e-09]
[-3.77340476e-48 -2.38015591e-27 -2.90182023e-09]
[ 9.01992033e-49 5.68952292e-28 6.93649078e-10]
[-3.89498691e-33 5.68942944e-28 6.93649078e-10]
[-6.23197906e-33 5.68949176e-28 6.93649078e-10]
[-1.24639581e-32 5.68951513e-28 6.93649078e-10]
[ 2.92124018e-33 -5.68952292e-28 -6.93649078e-10]
[ 4.67398430e-33 -5.68942944e-28 -6.93649078e-10]
[-3.11598953e-33 -5.68967872e-28 -6.93649078e-10]
[-9.01992033e-49 -5.68961640e-28 -6.93649078e-10]
[ 1.24639581e-32 -3.14598870e-27 -3.83548474e-09]
[ 6.23197906e-33 -3.14598324e-27 -3.83548474e-09]
[-1.86959372e-32 -3.14601986e-27 -3.83548474e-09]
[-2.49279162e-32 -3.14598091e-27 -3.83548474e-09]
[-2.49279162e-32 3.14598246e-27 3.83548474e-09]
[-1.24639581e-32 3.14598246e-27 3.83548474e-09]
[-6.23197906e-33 3.14600116e-27 3.83548474e-09]
[-9.34796859e-33 3.14595754e-27 3.83548474e-09]]
stress = [1.44757003e-10 1.44757003e-10 1.08807566e-10 8.69695097e-26
3.15136321e-35 2.44099505e-50]
energy per atom = -4.216167896206007
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0