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 16:18:37      -40.251286        1.0710
BFGS:    1 16:18:37      -40.322988        0.9651
BFGS:    2 16:18:37      -40.514239        0.5913
BFGS:    3 16:18:37      -40.628598        0.3288
BFGS:    4 16:18:37      -40.658566        0.2505
BFGS:    5 16:18:37      -40.664584        0.2303
BFGS:    6 16:18:37      -40.680853        0.2204
BFGS:    7 16:18:37      -40.682111        0.2150
BFGS:    8 16:18:37      -40.693682        0.1549
BFGS:    9 16:18:37      -40.703536        0.1335
BFGS:   10 16:18:37      -40.711786        0.1478
BFGS:   11 16:18:37      -40.718006        0.1634
BFGS:   12 16:18:37      -40.721784        0.1768
BFGS:   13 16:18:37      -40.723173        0.1760
BFGS:   14 16:18:37      -40.725011        0.1610
BFGS:   15 16:18:37      -40.728039        0.1153
BFGS:   16 16:18:37      -40.730455        0.0631
BFGS:   17 16:18:37      -40.731504        0.0440
BFGS:   18 16:18:37      -40.731731        0.0474
BFGS:   19 16:18:37      -40.731799        0.0445
BFGS:   20 16:18:37      -40.731875        0.0395
BFGS:   21 16:18:37      -40.732018        0.0301
BFGS:   22 16:18:37      -40.732239        0.0200
BFGS:   23 16:18:37      -40.732459        0.0136
BFGS:   24 16:18:37      -40.732558        0.0052
BFGS:   25 16:18:37      -40.732574        0.0011
BFGS:   26 16:18:37      -40.732575        0.0002
BFGS:   27 16:18:37      -40.732575        0.0000
BFGS:   28 16:18:37      -40.732575        0.0000
BFGS:   29 16:18:37      -40.732575        0.0000
BFGS:   30 16:18:37      -40.732575        0.0000
BFGS:   31 16:18:37      -40.732575        0.0000
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