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 15:46:01      -15.001798        0.4593
BFGS:    1 15:46:01      -15.013280        0.3982
BFGS:    2 15:46:01      -15.027323        0.4080
BFGS:    3 15:46:01      -15.033869        0.3058
BFGS:    4 15:46:01      -15.038666        0.1212
BFGS:    5 15:46:01      -15.039287        0.0621
BFGS:    6 15:46:01      -15.039480        0.0433
BFGS:    7 15:46:01      -15.039754        0.0572
BFGS:    8 15:46:01      -15.040292        0.0869
BFGS:    9 15:46:01      -15.040936        0.0836
BFGS:   10 15:46:01      -15.041312        0.0401
BFGS:   11 15:46:01      -15.041384        0.0078
BFGS:   12 15:46:01      -15.041390        0.0004
BFGS:   13 15:46:01      -15.041390        0.0000
BFGS:   14 15:46:01      -15.041390        0.0000
BFGS:   15 15:46:01      -15.041390        0.0000
BFGS:   16 15:46:01      -15.041390        0.0000
Minimization converged after 16 steps.
Maximum force component: 1.3028841954962347e-09 eV/Angstrom
Maximum stress component: 2.649459403388071e-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([[3.2189093961475805, -5.388536965241081e-18, 2.0580002966513095e-37], [-1.6094546980737903, 2.787657309544231, 5.509526388632678e-37], [9.201249531977484e-36, 7.47588661843024e-36, 5.256457032164936]])
forces =  [[-8.46423927e-31  1.46604925e-30  1.30288009e-09]
 [ 8.46423927e-31  1.85157716e-45  1.30288009e-09]
 [-2.26890805e-45  3.66512311e-31 -1.30288420e-09]
 [ 4.23211963e-31 -1.85370840e-45 -1.30288420e-09]]
stress =  [-1.36759038e-10 -1.36759038e-10 -2.64945940e-10  2.24314160e-33
  3.88523521e-33  1.53615778e-26]
energy per atom =  -3.760347452758385
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0