element(s):
['O', 'Zn']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1979', '1.6039901', '0.38191588', '0.00048411652']
model name:
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.88191588]
 [0.33333333 0.66666667 0.50048412]]
spacegroup =  186
cell =  [[3.1979, 0, 0], [-1.59895, 2.7694626387623, 0], [0, 0, 5.1294]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:02:32      -15.001798         0.459343
BFGS:    1 12:02:32      -15.013280         0.398195
BFGS:    2 12:02:32      -15.027323         0.407983
BFGS:    3 12:02:32      -15.033869         0.305763
BFGS:    4 12:02:32      -15.038666         0.121168
BFGS:    5 12:02:32      -15.039287         0.062093
BFGS:    6 12:02:32      -15.039480         0.043258
BFGS:    7 12:02:32      -15.039754         0.057172
BFGS:    8 12:02:32      -15.040292         0.086885
BFGS:    9 12:02:32      -15.040936         0.083588
BFGS:   10 12:02:32      -15.041312         0.040078
BFGS:   11 12:02:32      -15.041384         0.007836
BFGS:   12 12:02:32      -15.041390         0.000449
BFGS:   13 12:02:32      -15.041390         0.000049
BFGS:   14 12:02:32      -15.041390         0.000003
BFGS:   15 12:02:32      -15.041390         0.000000
BFGS:   16 12:02:32      -15.041390         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.3028100560169566e-09 eV/Angstrom
Maximum stress component: 2.6494350320755955e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Zn', 'Zn']
basis =  [[0.33333333 0.66666667 0.8787    ]
 [0.66666666 0.33333334 0.3787    ]
 [0.33333333 0.66666667 0.5037    ]
 [0.66666666 0.33333334 0.0037    ]]
cellpar =  Cell([[3.2189093961475828, -1.319168726670249e-18, -1.7738367378109494e-38], [-1.6094546980737914, 2.7876573095442314, 3.3769540226822684e-39], [-1.8531205998640644e-36, 2.5302626043835018e-36, 5.256457032164947]])
forces =  [[-4.59294947e-46  6.27124229e-46  1.30281006e-09]
 [-4.59294947e-46  6.27124229e-46  1.30281006e-09]
 [ 4.23211963e-31  7.33024623e-31 -1.30280655e-09]
 [ 8.46423927e-31 -6.27469422e-46 -1.30280655e-09]]
stress =  [-1.36762283e-10 -1.36762283e-10 -2.64943503e-10 -2.24314160e-33
 -3.88523521e-33  2.70409803e-26]
energy per atom =  -3.760347452758345
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0