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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_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 21:15:49 -206.521103 0.591388
BFGS: 1 21:15:49 -206.618027 0.504748
BFGS: 2 21:15:50 -206.986080 0.389326
BFGS: 3 21:15:50 -207.076958 0.399669
BFGS: 4 21:15:50 -207.155565 0.315791
BFGS: 5 21:15:50 -207.259772 0.285037
BFGS: 6 21:15:50 -207.300316 0.206756
BFGS: 7 21:15:50 -207.328496 0.193744
BFGS: 8 21:15:51 -207.350782 0.194041
BFGS: 9 21:15:51 -207.380140 0.192054
BFGS: 10 21:15:51 -207.391523 0.189386
BFGS: 11 21:15:51 -207.396559 0.187747
BFGS: 12 21:15:51 -207.400083 0.185952
BFGS: 13 21:15:52 -207.403922 0.182174
BFGS: 14 21:15:52 -207.406742 0.176958
BFGS: 15 21:15:52 -207.408980 0.170700
BFGS: 16 21:15:52 -207.412021 0.160481
BFGS: 17 21:15:52 -207.417837 0.138473
BFGS: 18 21:15:53 -207.424033 0.115423
BFGS: 19 21:15:53 -207.430522 0.092095
BFGS: 20 21:15:53 -207.436825 0.076848
BFGS: 21 21:15:53 -207.442381 0.067163
BFGS: 22 21:15:53 -207.446742 0.057777
BFGS: 23 21:15:53 -207.449688 0.049909
BFGS: 24 21:15:54 -207.451070 0.040647
BFGS: 25 21:15:54 -207.452518 0.030462
BFGS: 26 21:15:54 -207.453400 0.030333
BFGS: 27 21:15:54 -207.453907 0.029227
BFGS: 28 21:15:55 -207.454349 0.028927
BFGS: 29 21:15:55 -207.454803 0.027742
BFGS: 30 21:15:55 -207.455100 0.025888
BFGS: 31 21:15:55 -207.455214 0.024409
BFGS: 32 21:15:55 -207.455268 0.023416
BFGS: 33 21:15:55 -207.455349 0.021723
BFGS: 34 21:15:56 -207.455513 0.017963
BFGS: 35 21:15:56 -207.455784 0.016572
BFGS: 36 21:15:56 -207.456057 0.012945
BFGS: 37 21:15:56 -207.456182 0.004905
BFGS: 38 21:15:56 -207.456201 0.000760
BFGS: 39 21:15:56 -207.456202 0.000130
BFGS: 40 21:15:57 -207.456202 0.000018
BFGS: 41 21:15:57 -207.456202 0.000003
BFGS: 42 21:15:57 -207.456202 0.000001
BFGS: 43 21:15:57 -207.456202 0.000000
BFGS: 44 21:15:57 -207.456202 0.000000
Minimization converged after 44 steps.
Maximum force component: 1.7950132987152926e-09 eV/Angstrom
Maximum stress component: 8.699968830194346e-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 = [[0.00000000e+00 0.00000000e+00 2.53366784e-32]
[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]
[1.17245544e-01 7.21822547e-01 4.39087556e-01]
[2.78177453e-01 3.95422997e-01 4.39087556e-01]
[6.04577003e-01 8.82754456e-01 4.39087556e-01]
[7.83912211e-01 5.51558803e-02 7.72420890e-01]
[9.44844120e-01 7.28756331e-01 7.72420890e-01]
[2.71243669e-01 2.16087789e-01 7.72420890e-01]
[4.50578878e-01 3.88489214e-01 1.05754223e-01]
[6.11510786e-01 6.20896641e-02 1.05754223e-01]
[9.37910336e-01 5.49421122e-01 1.05754223e-01]
[8.82754456e-01 2.78177453e-01 5.60912444e-01]
[7.21822547e-01 6.04577003e-01 5.60912444e-01]
[3.95422997e-01 1.17245544e-01 5.60912444e-01]
[5.49421122e-01 6.11510786e-01 8.94245777e-01]
[3.88489214e-01 9.37910336e-01 8.94245777e-01]
[6.20896641e-02 4.50578878e-01 8.94245777e-01]
[2.16087789e-01 9.44844120e-01 2.27579110e-01]
[5.51558803e-02 2.71243669e-01 2.27579110e-01]
[7.28756331e-01 7.83912211e-01 2.27579110e-01]
[9.52925125e-01 7.83592267e-01 2.61158012e-01]
[2.16407733e-01 1.69332858e-01 2.61158012e-01]
[8.30667142e-01 4.70748749e-02 2.61158012e-01]
[6.19591792e-01 1.16925601e-01 5.94491345e-01]
[8.83074399e-01 5.02666191e-01 5.94491345e-01]
[4.97333809e-01 3.80408208e-01 5.94491345e-01]
[2.86258458e-01 4.50258934e-01 9.27824679e-01]
[5.49741066e-01 8.35999524e-01 9.27824679e-01]
[1.64000476e-01 7.13741542e-01 9.27824679e-01]
[4.70748749e-02 2.16407733e-01 7.38841988e-01]
[7.83592267e-01 8.30667142e-01 7.38841988e-01]
[1.69332858e-01 9.52925125e-01 7.38841988e-01]
[7.13741542e-01 5.49741066e-01 7.21753213e-02]
[4.50258934e-01 1.64000476e-01 7.21753213e-02]
[8.35999524e-01 2.86258458e-01 7.21753213e-02]
[3.80408208e-01 8.83074399e-01 4.05508655e-01]
[1.16925601e-01 4.97333809e-01 4.05508655e-01]
[5.02666191e-01 6.19591792e-01 4.05508655e-01]]
cellpar = Cell([[11.371387576920045, 5.937286916598181e-14, -9.223523064628232e-20], [-5.685693788460073, 9.847910517891503, -5.731071032414791e-17], [-8.923455986685986e-16, 3.769900558458435e-15, 4.991719617274612]])
forces = [[ 1.24589487e-31 4.85294815e-46 -2.18765136e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.24589487e-31 4.85294815e-46 -2.18765136e-31]
[-3.73768462e-31 6.47385967e-31 -3.76751490e-48]
[ 2.72539504e-31 -4.72052268e-31 -3.28147705e-31]
[-3.73768462e-31 6.47385967e-31 -3.76751490e-48]
[-6.81593010e-10 5.45726993e-10 -5.18032875e-10]
[-1.31816934e-10 -8.63140358e-10 -5.18032875e-10]
[ 8.13409945e-10 3.17413365e-10 -5.18032875e-10]
[-6.81593010e-10 5.45726993e-10 -5.18032875e-10]
[-1.31816934e-10 -8.63140358e-10 -5.18032875e-10]
[ 8.13409945e-10 3.17413365e-10 -5.18032875e-10]
[-6.81593010e-10 5.45726993e-10 -5.18032875e-10]
[-1.31816934e-10 -8.63140358e-10 -5.18032875e-10]
[ 8.13409945e-10 3.17413365e-10 -5.18032875e-10]
[ 6.81593010e-10 -5.45726993e-10 5.18032875e-10]
[ 1.31816934e-10 8.63140358e-10 5.18032875e-10]
[-8.13409945e-10 -3.17413365e-10 5.18032875e-10]
[ 6.81593010e-10 -5.45726993e-10 5.18032875e-10]
[ 1.31816934e-10 8.63140358e-10 5.18032875e-10]
[-8.13409945e-10 -3.17413365e-10 5.18032875e-10]
[ 6.81593010e-10 -5.45726993e-10 5.18032875e-10]
[ 1.31816934e-10 8.63140358e-10 5.18032875e-10]
[-8.13409945e-10 -3.17413365e-10 5.18032875e-10]
[ 1.15383257e-09 1.40653728e-09 1.25726971e-09]
[-1.79501330e-09 2.95979674e-10 1.25726971e-09]
[ 6.41180733e-10 -1.70251695e-09 1.25726971e-09]
[ 1.15383257e-09 1.40653728e-09 1.25726971e-09]
[-1.79501330e-09 2.95979674e-10 1.25726971e-09]
[ 6.41180733e-10 -1.70251695e-09 1.25726971e-09]
[ 1.15383257e-09 1.40653728e-09 1.25726971e-09]
[-1.79501330e-09 2.95979674e-10 1.25726971e-09]
[ 6.41180733e-10 -1.70251695e-09 1.25726971e-09]
[-1.15383257e-09 -1.40653728e-09 -1.25726971e-09]
[ 1.79501330e-09 -2.95979674e-10 -1.25726971e-09]
[-6.41180733e-10 1.70251695e-09 -1.25726971e-09]
[-1.15383257e-09 -1.40653728e-09 -1.25726971e-09]
[ 1.79501330e-09 -2.95979674e-10 -1.25726971e-09]
[-6.41180733e-10 1.70251695e-09 -1.25726971e-09]
[-1.15383257e-09 -1.40653728e-09 -1.25726971e-09]
[ 1.79501330e-09 -2.95979674e-10 -1.25726971e-09]
[-6.41180733e-10 1.70251695e-09 -1.25726971e-09]]
stress = [ 3.93492029e-12 3.93492029e-12 -8.69996883e-11 -1.79876023e-26
-4.32338614e-27 -1.39848807e-27]
energy per atom = -4.939433390684338
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0