element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599']
model name:
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ti']
representative atom coordinates = [[0.07026912 0.25 0.32841001]
[0.37815401 0.25 0.78444911]]
spacegroup = 11
cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]]
=========================================
Step Time Energy fmax
BFGS: 0 13:27:25 -19.721037 0.926599
BFGS: 1 13:27:26 -19.751041 0.814114
BFGS: 2 13:27:26 -19.837334 0.369573
BFGS: 3 13:27:26 -19.877475 0.373140
BFGS: 4 13:27:26 -19.884918 0.371484
BFGS: 5 13:27:26 -19.897977 0.323666
BFGS: 6 13:27:26 -19.908333 0.247969
BFGS: 7 13:27:26 -19.915566 0.296728
BFGS: 8 13:27:26 -19.923561 0.358941
BFGS: 9 13:27:27 -19.936935 0.363727
BFGS: 10 13:27:27 -19.949533 0.294035
BFGS: 11 13:27:27 -19.960755 0.222532
BFGS: 12 13:27:27 -19.966022 0.123412
BFGS: 13 13:27:27 -19.967777 0.128207
BFGS: 14 13:27:27 -19.969340 0.135312
BFGS: 15 13:27:27 -19.972305 0.137252
BFGS: 16 13:27:27 -19.975930 0.120052
BFGS: 17 13:27:27 -19.978706 0.135314
BFGS: 18 13:27:28 -19.980190 0.107039
BFGS: 19 13:27:28 -19.980817 0.063650
BFGS: 20 13:27:28 -19.981207 0.033686
BFGS: 21 13:27:28 -19.981426 0.027684
BFGS: 22 13:27:28 -19.981488 0.022343
BFGS: 23 13:27:28 -19.981515 0.017445
BFGS: 24 13:27:28 -19.981540 0.010368
BFGS: 25 13:27:28 -19.981554 0.006047
BFGS: 26 13:27:28 -19.981558 0.005756
BFGS: 27 13:27:29 -19.981560 0.005322
BFGS: 28 13:27:29 -19.981562 0.004173
BFGS: 29 13:27:29 -19.981564 0.002498
BFGS: 30 13:27:29 -19.981566 0.001662
BFGS: 31 13:27:29 -19.981566 0.000647
BFGS: 32 13:27:29 -19.981566 0.000543
BFGS: 33 13:27:29 -19.981566 0.000474
BFGS: 34 13:27:29 -19.981566 0.000262
BFGS: 35 13:27:29 -19.981566 0.000088
BFGS: 36 13:27:29 -19.981566 0.000022
BFGS: 37 13:27:30 -19.981566 0.000003
BFGS: 38 13:27:30 -19.981566 0.000000
BFGS: 39 13:27:30 -19.981566 0.000000
Minimization converged after 39 steps.
Maximum force component: 3.468811885870776e-09 eV/Angstrom
Maximum stress component: 3.4168111657334763e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ti', 'Ti']
basis = [[0.07408651 0.25 0.35182698]
[0.92591349 0.75 0.64817302]
[0.35260448 0.25 0.79479104]
[0.64739552 0.75 0.20520896]]
cellpar = Cell([[3.2721489938619763, 5.944245641470595e-19, 0.11014298898406666], [1.4122711420026411e-18, 3.7261801133479073, -6.5282678149743206e-18], [1.4794163095200634, -7.308110786092242e-18, 4.709102937504532]])
forces = [[ 2.39783356e-09 -5.07387753e-27 3.46881189e-09]
[-2.39783356e-09 5.07387753e-27 -3.46881189e-09]
[ 3.00099471e-09 1.58709061e-27 -5.39590617e-10]
[-3.00099471e-09 -1.58709061e-27 5.39590617e-10]]
stress = [ 3.41681117e-10 3.28631035e-10 5.16296646e-11 -5.74878011e-29
7.09870382e-11 1.00666468e-29]
energy per atom = -4.995391551654312
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.