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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_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 10:58:50      -40.251286         1.071013
BFGS:    1 10:58:50      -40.322988         0.965054
BFGS:    2 10:58:50      -40.514239         0.591297
BFGS:    3 10:58:50      -40.628598         0.328828
BFGS:    4 10:58:50      -40.658566         0.250454
BFGS:    5 10:58:50      -40.664584         0.230339
BFGS:    6 10:58:50      -40.680853         0.220353
BFGS:    7 10:58:50      -40.682111         0.214951
BFGS:    8 10:58:50      -40.693682         0.154946
BFGS:    9 10:58:50      -40.703536         0.133462
BFGS:   10 10:58:50      -40.711786         0.147818
BFGS:   11 10:58:50      -40.718006         0.163368
BFGS:   12 10:58:50      -40.721784         0.176840
BFGS:   13 10:58:50      -40.723173         0.176045
BFGS:   14 10:58:50      -40.725011         0.160965
BFGS:   15 10:58:50      -40.728039         0.115319
BFGS:   16 10:58:50      -40.730455         0.063112
BFGS:   17 10:58:50      -40.731504         0.044016
BFGS:   18 10:58:50      -40.731731         0.047425
BFGS:   19 10:58:50      -40.731799         0.044469
BFGS:   20 10:58:50      -40.731875         0.039502
BFGS:   21 10:58:50      -40.732018         0.030054
BFGS:   22 10:58:50      -40.732239         0.020031
BFGS:   23 10:58:50      -40.732459         0.013550
BFGS:   24 10:58:50      -40.732558         0.005217
BFGS:   25 10:58:50      -40.732574         0.001065
BFGS:   26 10:58:50      -40.732575         0.000161
BFGS:   27 10:58:51      -40.732575         0.000040
BFGS:   28 10:58:51      -40.732575         0.000008
BFGS:   29 10:58:51      -40.732575         0.000001
BFGS:   30 10:58:51      -40.732575         0.000000
BFGS:   31 10:58:51      -40.732575         0.000000
Minimization converged after 31 steps.
Maximum force component: 3.0381223849618864e-09 eV/Angstrom
Maximum stress component: 2.1305500381635336e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[1.31653071e-36 9.28197991e-01 2.50000000e-01]
 [1.00538615e-35 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]
 [7.52316385e-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([[3.1494054111098553, 5.725293712952095e-37, 0.0], [5.8790248513121253e-36, 9.45752173661662, 0.0], [0.0, 0.0, 3.760272443193663]])
forces =  [[ 3.88194188e-32 -3.03812238e-09  0.00000000e+00]
 [-3.88194188e-32  3.03812238e-09  1.85395745e-31]
 [ 3.88194188e-32 -3.03812238e-09  0.00000000e+00]
 [-3.88194188e-32  3.03812238e-09  4.63489363e-32]
 [-3.88194188e-32 -1.56738026e-09 -4.63489363e-32]
 [ 3.88194188e-32  1.56738026e-09  9.26978726e-32]
 [-3.88194188e-32 -1.56738026e-09 -9.26978726e-32]
 [ 3.88194188e-32  1.56738026e-09  9.26978726e-32]]
stress =  [-1.26947139e-10 -2.13055004e-10 -2.05982515e-10  0.00000000e+00
  0.00000000e+00 -1.11539706e-45]
energy per atom =  -5.091571838296082
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0