element(s):
['Ni', 'Ti']
AFLOW prototype label:
A4B3_hR14_148_abf_f
Parameter names:
['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153']
model name:
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.12031935 0.71903214 0.45988051]
[0.95767938 0.7817347 0.28175 ]]
spacegroup = 148
cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]]
=========================================
Step Time Energy fmax
BFGS: 0 15:40:01 -209.854633 0.525916
BFGS: 1 15:40:01 -209.929415 0.454000
BFGS: 2 15:40:01 -210.209240 0.320903
BFGS: 3 15:40:01 -210.256925 0.345625
BFGS: 4 15:40:01 -210.375205 0.320340
BFGS: 5 15:40:01 -210.487325 0.330479
BFGS: 6 15:40:01 -210.563945 0.232828
BFGS: 7 15:40:01 -210.600465 0.178815
BFGS: 8 15:40:01 -210.614838 0.178300
BFGS: 9 15:40:01 -210.638347 0.170991
BFGS: 10 15:40:01 -210.651449 0.160997
BFGS: 11 15:40:01 -210.659194 0.152438
BFGS: 12 15:40:01 -210.665705 0.145125
BFGS: 13 15:40:01 -210.672533 0.137226
BFGS: 14 15:40:01 -210.676350 0.132178
BFGS: 15 15:40:01 -210.677674 0.129989
BFGS: 16 15:40:01 -210.678500 0.127876
BFGS: 17 15:40:01 -210.680052 0.121851
BFGS: 18 15:40:01 -210.682489 0.108778
BFGS: 19 15:40:01 -210.685237 0.089238
BFGS: 20 15:40:01 -210.687065 0.073300
BFGS: 21 15:40:02 -210.688171 0.064096
BFGS: 22 15:40:02 -210.689360 0.055182
BFGS: 23 15:40:02 -210.691131 0.040879
BFGS: 24 15:40:02 -210.692997 0.031707
BFGS: 25 15:40:02 -210.694145 0.028271
BFGS: 26 15:40:02 -210.694648 0.028615
BFGS: 27 15:40:02 -210.695010 0.028752
BFGS: 28 15:40:02 -210.695413 0.028874
BFGS: 29 15:40:02 -210.695685 0.028848
BFGS: 30 15:40:02 -210.695792 0.028567
BFGS: 31 15:40:02 -210.695850 0.028063
BFGS: 32 15:40:02 -210.695957 0.026687
BFGS: 33 15:40:02 -210.696185 0.023082
BFGS: 34 15:40:02 -210.696595 0.018451
BFGS: 35 15:40:02 -210.697059 0.016058
BFGS: 36 15:40:02 -210.697303 0.007056
BFGS: 37 15:40:02 -210.697348 0.001144
BFGS: 38 15:40:02 -210.697350 0.000147
BFGS: 39 15:40:02 -210.697351 0.000010
BFGS: 40 15:40:02 -210.697351 0.000000
BFGS: 41 15:40:02 -210.697351 0.000000
BFGS: 42 15:40:02 -210.697351 0.000000
Minimization converged after 42 steps.
Maximum force component: 2.8120556404526724e-09 eV/Angstrom
Maximum stress component: 4.589095905806131e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[8.76298125e-33 0.00000000e+00 1.36955018e-33]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[0.00000000e+00 1.00000000e+00 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-01]
[3.33333333e-01 6.66666667e-01 1.66666667e-01]
[1.15918917e-01 7.19671695e-01 4.36879418e-01]
[2.80328305e-01 3.96247222e-01 4.36879418e-01]
[6.03752778e-01 8.84081083e-01 4.36879418e-01]
[7.82585584e-01 5.30050282e-02 7.70212751e-01]
[9.46994972e-01 7.29580556e-01 7.70212751e-01]
[2.70419444e-01 2.17414416e-01 7.70212751e-01]
[4.49252251e-01 3.86338362e-01 1.03546084e-01]
[6.13661638e-01 6.29138891e-02 1.03546084e-01]
[9.37086111e-01 5.50747749e-01 1.03546084e-01]
[8.84081083e-01 2.80328305e-01 5.63120582e-01]
[7.19671695e-01 6.03752778e-01 5.63120582e-01]
[3.96247222e-01 1.15918917e-01 5.63120582e-01]
[5.50747749e-01 6.13661638e-01 8.96453916e-01]
[3.86338362e-01 9.37086111e-01 8.96453916e-01]
[6.29138891e-02 4.49252251e-01 8.96453916e-01]
[2.17414416e-01 9.46994972e-01 2.29787249e-01]
[5.30050282e-02 2.70419444e-01 2.29787249e-01]
[7.29580556e-01 7.82585584e-01 2.29787249e-01]
[9.54541047e-01 7.86576577e-01 2.60490222e-01]
[2.13423423e-01 1.67964470e-01 2.60490222e-01]
[8.32035530e-01 4.54589532e-02 2.60490222e-01]
[6.21207713e-01 1.19909910e-01 5.93823556e-01]
[8.80090090e-01 5.01297803e-01 5.93823556e-01]
[4.98702197e-01 3.78792287e-01 5.93823556e-01]
[2.87874380e-01 4.53243243e-01 9.27156889e-01]
[5.46756757e-01 8.34631137e-01 9.27156889e-01]
[1.65368863e-01 7.12125620e-01 9.27156889e-01]
[4.54589532e-02 2.13423423e-01 7.39509778e-01]
[7.86576577e-01 8.32035530e-01 7.39509778e-01]
[1.67964470e-01 9.54541047e-01 7.39509778e-01]
[7.12125620e-01 5.46756757e-01 7.28431109e-02]
[4.53243243e-01 1.65368863e-01 7.28431109e-02]
[8.34631137e-01 2.87874380e-01 7.28431109e-02]
[3.78792287e-01 8.80090090e-01 4.06176444e-01]
[1.19909910e-01 4.98702197e-01 4.06176444e-01]
[5.01297803e-01 6.21207713e-01 4.06176444e-01]]
cellpar = Cell([[11.300731440106386, 5.195356927747061e-14, -1.1656344128087974e-17], [-5.6503657200532365, 9.786720508477602, -3.3000337763382844e-18], [-8.91984885626957e-16, 3.771226401474028e-15, 4.998871567888855]])
forces = [[-3.86922970e-31 2.68068097e-32 4.38157150e-31]
[ 7.81835560e-47 -3.30552564e-46 -4.38157150e-31]
[-2.47630701e-31 -8.07895761e-46 4.38157150e-31]
[ 9.77294450e-47 -4.13190705e-46 -5.47696438e-31]
[-3.90917780e-47 1.65276282e-46 2.19078575e-31]
[ 9.77294450e-47 -4.13190705e-46 -5.47696438e-31]
[-6.27832300e-10 -3.60216746e-10 -2.54311632e-10]
[ 6.25873003e-10 -3.63610348e-10 -2.54311632e-10]
[ 1.95929713e-12 7.23827095e-10 -2.54311632e-10]
[-6.27832300e-10 -3.60216746e-10 -2.54311632e-10]
[ 6.25873003e-10 -3.63610348e-10 -2.54311632e-10]
[ 1.95929713e-12 7.23827095e-10 -2.54311632e-10]
[-6.27832300e-10 -3.60216746e-10 -2.54311632e-10]
[ 6.25873003e-10 -3.63610348e-10 -2.54311632e-10]
[ 1.95929713e-12 7.23827095e-10 -2.54311632e-10]
[ 6.27832300e-10 3.60216746e-10 2.54311632e-10]
[-6.25873003e-10 3.63610348e-10 2.54311632e-10]
[-1.95929713e-12 -7.23827095e-10 2.54311632e-10]
[ 6.27832300e-10 3.60216746e-10 2.54311632e-10]
[-6.25873003e-10 3.63610348e-10 2.54311632e-10]
[-1.95929713e-12 -7.23827095e-10 2.54311632e-10]
[ 6.27832300e-10 3.60216746e-10 2.54311632e-10]
[-6.25873003e-10 3.63610348e-10 2.54311632e-10]
[-1.95929713e-12 -7.23827095e-10 2.54311632e-10]
[-2.21737752e-09 -1.78350076e-09 4.40380271e-10]
[ 2.65324572e-09 -1.02855488e-09 4.40380271e-10]
[-4.35868204e-10 2.81205564e-09 4.40380271e-10]
[-2.21737752e-09 -1.78350076e-09 4.40380271e-10]
[ 2.65324572e-09 -1.02855488e-09 4.40380271e-10]
[-4.35868204e-10 2.81205564e-09 4.40380271e-10]
[-2.21737752e-09 -1.78350076e-09 4.40380271e-10]
[ 2.65324572e-09 -1.02855488e-09 4.40380271e-10]
[-4.35868204e-10 2.81205564e-09 4.40380271e-10]
[ 2.21737752e-09 1.78350076e-09 -4.40380271e-10]
[-2.65324572e-09 1.02855488e-09 -4.40380271e-10]
[ 4.35868204e-10 -2.81205564e-09 -4.40380271e-10]
[ 2.21737752e-09 1.78350076e-09 -4.40380271e-10]
[-2.65324572e-09 1.02855488e-09 -4.40380271e-10]
[ 4.35868204e-10 -2.81205564e-09 -4.40380271e-10]
[ 2.21737752e-09 1.78350076e-09 -4.40380271e-10]
[-2.65324572e-09 1.02855488e-09 -4.40380271e-10]
[ 4.35868204e-10 -2.81205564e-09 -4.40380271e-10]]
stress = [-1.89788022e-11 -1.89788022e-11 4.58909591e-11 2.21266109e-26
-6.49005532e-28 5.80197361e-27]
energy per atom = -5.016603583445276
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0