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:
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
==== 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 11:59:39 -96.891256 1.194398
BFGS: 1 11:59:39 -97.055089 0.986183
BFGS: 2 11:59:39 -97.369622 0.634012
BFGS: 3 11:59:39 -97.445317 0.642055
BFGS: 4 11:59:39 -97.480299 0.631368
BFGS: 5 11:59:40 -97.576273 0.588560
BFGS: 6 11:59:40 -97.654816 0.533842
BFGS: 7 11:59:40 -97.712001 0.468030
BFGS: 8 11:59:40 -97.747009 0.391347
BFGS: 9 11:59:40 -97.763445 0.303216
BFGS: 10 11:59:40 -97.770235 0.260991
BFGS: 11 11:59:40 -97.787058 0.146319
BFGS: 12 11:59:40 -97.794322 0.096216
BFGS: 13 11:59:40 -97.796544 0.092153
BFGS: 14 11:59:41 -97.797153 0.098224
BFGS: 15 11:59:41 -97.798236 0.105301
BFGS: 16 11:59:41 -97.800460 0.109312
BFGS: 17 11:59:41 -97.804595 0.101302
BFGS: 18 11:59:41 -97.808927 0.081484
BFGS: 19 11:59:41 -97.812746 0.086247
BFGS: 20 11:59:41 -97.815762 0.089153
BFGS: 21 11:59:41 -97.817372 0.073703
BFGS: 22 11:59:41 -97.818685 0.045576
BFGS: 23 11:59:42 -97.819721 0.032424
BFGS: 24 11:59:42 -97.820057 0.012398
BFGS: 25 11:59:42 -97.820104 0.001732
BFGS: 26 11:59:42 -97.820106 0.000299
BFGS: 27 11:59:42 -97.820106 0.000034
BFGS: 28 11:59:42 -97.820106 0.000005
BFGS: 29 11:59:42 -97.820106 0.000001
BFGS: 30 11:59:42 -97.820106 0.000000
BFGS: 31 11:59:42 -97.820106 0.000000
BFGS: 32 11:59:43 -97.820106 0.000000
Minimization converged after 32 steps.
Maximum force component: 5.637647264820913e-09 eV/Angstrom
Maximum stress component: 2.5576321904260304e-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 0.00000000e+00 2.49711194e-01]
[5.00000000e-01 5.00000000e-01 7.49711194e-01]
[1.11936384e-32 5.00000000e-01 4.99711194e-01]
[5.00000000e-01 9.90400269e-32 9.99711194e-01]
[5.00000000e-01 2.47600067e-32 5.00288806e-01]
[1.18528911e-32 5.00000000e-01 2.88806052e-04]
[5.00000000e-01 5.00000000e-01 2.50288806e-01]
[9.56063017e-33 0.00000000e+00 7.50288806e-01]
[1.13098042e-32 0.00000000e+00 4.16825268e-01]
[5.00000000e-01 5.00000000e-01 9.16825268e-01]
[0.00000000e+00 5.00000000e-01 6.66825268e-01]
[5.00000000e-01 0.00000000e+00 1.66825268e-01]
[5.00000000e-01 5.57100151e-32 3.33174732e-01]
[0.00000000e+00 5.00000000e-01 8.33174732e-01]
[5.00000000e-01 5.00000000e-01 8.31747322e-02]
[5.06497832e-34 0.00000000e+00 5.83174732e-01]
[5.31474564e-33 1.70225046e-32 8.33413830e-02]
[5.00000000e-01 5.00000000e-01 5.83341383e-01]
[1.50198520e-33 5.00000000e-01 3.33341383e-01]
[5.00000000e-01 1.23800034e-32 8.33341383e-01]
[5.00000000e-01 0.00000000e+00 6.66658617e-01]
[1.11664214e-32 5.00000000e-01 1.66658617e-01]
[5.00000000e-01 5.00000000e-01 4.16658617e-01]
[3.95630269e-33 3.71400101e-32 9.16658617e-01]]
cellpar = Cell([[3.982535799163982, 6.171057727683375e-38, 6.724207193330749e-38], [-8.363671078303433e-37, 3.982535799163982, 7.704215493261897e-17], [-3.397910737311042e-37, 4.71666018534717e-16, 23.725296405080655]])
forces = [[ 7.36328155e-32 -1.12078268e-25 -5.63764726e-09]
[ 9.81770874e-32 -1.12078219e-25 -5.63764726e-09]
[-4.90885437e-32 -1.12078170e-25 -5.63764726e-09]
[-9.81770874e-32 -1.12078145e-25 -5.63764726e-09]
[ 7.36328155e-32 1.12078072e-25 5.63764726e-09]
[ 7.36328155e-32 1.12078219e-25 5.63764726e-09]
[-9.81770874e-32 1.12078170e-25 5.63764726e-09]
[-9.81770874e-32 1.12077998e-25 5.63764726e-09]
[ 9.81770874e-32 -4.20282808e-26 -2.11405682e-09]
[ 4.90885437e-32 -4.20278881e-26 -2.11405682e-09]
[-9.81770874e-32 -4.20281827e-26 -2.11405682e-09]
[-4.90885437e-32 -4.20281827e-26 -2.11405682e-09]
[ 9.81770874e-32 4.20280845e-26 2.11405682e-09]
[-1.47265631e-31 4.20281827e-26 2.11405682e-09]
[ 9.81770874e-32 4.20280845e-26 2.11405682e-09]
[-3.02772882e-47 4.20280845e-26 2.11405682e-09]
[ 6.01846614e-47 -8.35426879e-26 -4.20228500e-09]
[ 6.01846614e-47 -8.35426879e-26 -4.20228500e-09]
[ 6.01846614e-47 -8.35426879e-26 -4.20228500e-09]
[ 6.01846614e-47 -8.35426879e-26 -4.20228500e-09]
[-6.01846614e-47 8.35425897e-26 4.20228500e-09]
[-6.01846614e-47 8.35425897e-26 4.20228500e-09]
[-6.01846614e-47 8.35426879e-26 4.20228500e-09]
[-6.01846614e-47 8.35426879e-26 4.20228500e-09]]
stress = [-1.67098438e-10 -1.67098438e-10 -2.55763219e-10 -3.56873680e-25
1.27606527e-46 1.71352585e-61]
energy per atom = -4.0758377619891695
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0