element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755']
model name:
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.         0.91444432 0.25      ]
 [0.         0.64244755 0.25      ]]
spacegroup =  63
cell =  [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:01:13      -40.251286         1.071013
BFGS:    1 12:01:13      -40.322988         0.965054
BFGS:    2 12:01:13      -40.514239         0.591297
BFGS:    3 12:01:13      -40.628598         0.328828
BFGS:    4 12:01:13      -40.658566         0.250454
BFGS:    5 12:01:13      -40.664584         0.230339
BFGS:    6 12:01:13      -40.680853         0.220353
BFGS:    7 12:01:13      -40.682111         0.214951
BFGS:    8 12:01:14      -40.693682         0.154946
BFGS:    9 12:01:14      -40.703536         0.133462
BFGS:   10 12:01:14      -40.711786         0.147818
BFGS:   11 12:01:14      -40.718006         0.163368
BFGS:   12 12:01:14      -40.721784         0.176840
BFGS:   13 12:01:14      -40.723173         0.176045
BFGS:   14 12:01:14      -40.725011         0.160965
BFGS:   15 12:01:14      -40.728039         0.115319
BFGS:   16 12:01:14      -40.730455         0.063112
BFGS:   17 12:01:14      -40.731504         0.044016
BFGS:   18 12:01:14      -40.731731         0.047425
BFGS:   19 12:01:14      -40.731799         0.044469
BFGS:   20 12:01:14      -40.731875         0.039502
BFGS:   21 12:01:14      -40.732018         0.030054
BFGS:   22 12:01:14      -40.732239         0.020031
BFGS:   23 12:01:14      -40.732459         0.013550
BFGS:   24 12:01:14      -40.732558         0.005217
BFGS:   25 12:01:14      -40.732574         0.001065
BFGS:   26 12:01:14      -40.732575         0.000161
BFGS:   27 12:01:14      -40.732575         0.000040
BFGS:   28 12:01:14      -40.732575         0.000008
BFGS:   29 12:01:14      -40.732575         0.000001
BFGS:   30 12:01:14      -40.732575         0.000000
BFGS:   31 12:01:14      -40.732575         0.000000
Minimization converged after 31 steps.
Maximum force component: 3.0381302613654085e-09 eV/Angstrom
Maximum stress component: 2.1305521883618215e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[4.16830297e-35 9.28197991e-01 2.50000000e-01]
 [0.00000000e+00 7.18020088e-02 7.50000000e-01]
 [5.00000000e-01 4.28197991e-01 2.50000000e-01]
 [5.00000000e-01 5.71802009e-01 7.50000000e-01]
 [0.00000000e+00 6.49674695e-01 2.50000000e-01]
 [5.64237288e-37 3.50325305e-01 7.50000000e-01]
 [5.00000000e-01 1.49674695e-01 2.50000000e-01]
 [5.00000000e-01 8.50325305e-01 7.50000000e-01]]
cellpar =  Cell([[3.149405411113533, -1.4979845980604507e-36, 0.0], [-8.16152495654435e-37, 9.457521736615458, 0.0], [0.0, 0.0, 3.76027244319106]])
forces =  [[ 2.62180481e-46 -3.03813026e-09  0.00000000e+00]
 [-2.62180481e-46  3.03813026e-09  0.00000000e+00]
 [ 2.62180481e-46 -3.03813026e-09  0.00000000e+00]
 [-2.62180481e-46  3.03813026e-09  0.00000000e+00]
 [ 1.35259436e-46 -1.56737749e-09 -4.63489363e-32]
 [-1.35259436e-46  1.56737749e-09  4.63489363e-32]
 [ 1.35259436e-46 -1.56737749e-09  4.63489363e-32]
 [-1.35259436e-46  1.56737749e-09 -4.63489363e-32]]
stress =  [-1.26947120e-10 -2.13055219e-10 -2.05982481e-10  0.00000000e+00
  0.00000000e+00 -1.61649579e-36]
energy per atom =  -5.091571838297278
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0