element(s):
['O']
AFLOW prototype label:
A_oC12_63_cg
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155']
model name:
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O']
representative atom coordinates =  [[0.         0.81430905 0.25      ]
 [0.38555224 0.48918155 0.25      ]]
spacegroup =  63
cell =  [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:39:58       -5.495393        29.918167
BFGS:    1 09:39:58       -5.613275         7.828986
BFGS:    2 09:39:58       -8.774728         8.906664
BFGS:    3 09:39:58      -12.608013        11.733908
BFGS:    4 09:39:58      -16.842310        12.017000
BFGS:    5 09:39:58      -18.990234         7.667880
BFGS:    6 09:39:58      -19.308850         8.970755
BFGS:    7 09:39:58      -21.065744         5.445037
BFGS:    8 09:39:58      -21.251599         4.979392
BFGS:    9 09:39:58      -21.298440         3.277394
BFGS:   10 09:39:58      -21.334006         1.254804
BFGS:   11 09:39:58      -21.353198         0.266964
BFGS:   12 09:39:58      -21.353478         0.052940
BFGS:   13 09:39:58      -21.353488         0.000662
BFGS:   14 09:39:58      -21.353488         0.000028
BFGS:   15 09:39:58      -21.353488         0.000000
BFGS:   16 09:39:58      -21.353488         0.000000
Minimization converged after 16 steps.
Maximum force component: 3.333559698437722e-10 eV/Angstrom
Maximum stress component: 4.49559334921351e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[3.77535747e-37 7.90326124e-01 2.50000000e-01]
 [1.51897277e-35 2.09673876e-01 7.50000000e-01]
 [5.00000000e-01 2.90326124e-01 2.50000000e-01]
 [5.00000000e-01 7.09673876e-01 7.50000000e-01]
 [3.65522264e-01 5.01173013e-01 2.50000000e-01]
 [6.34477736e-01 4.98826987e-01 7.50000000e-01]
 [6.34477736e-01 5.01173013e-01 2.50000000e-01]
 [3.65522264e-01 4.98826987e-01 7.50000000e-01]
 [8.65522264e-01 1.17301279e-03 2.50000000e-01]
 [1.34477736e-01 9.98826987e-01 7.50000000e-01]
 [1.34477736e-01 1.17301279e-03 2.50000000e-01]
 [8.65522264e-01 9.98826987e-01 7.50000000e-01]]
cellpar =  Cell([[9.748384867857451, -2.3541297194038663e-38, 0.0], [1.2709700917679114e-36, 3.800596576111417, 0.0], [0.0, 0.0, 7.033799999999997]])
forces =  [[ 1.11478674e-46  3.33355970e-10  0.00000000e+00]
 [ 6.00790602e-32 -3.33355970e-10  0.00000000e+00]
 [ 1.11478674e-46  3.33355970e-10  0.00000000e+00]
 [-1.11478674e-46 -3.33355970e-10  0.00000000e+00]
 [-1.11710085e-10 -1.66678416e-10  0.00000000e+00]
 [ 1.11710085e-10  1.66678416e-10  0.00000000e+00]
 [ 1.11710085e-10 -1.66678416e-10  0.00000000e+00]
 [-1.11710085e-10  1.66678416e-10  0.00000000e+00]
 [-1.11710085e-10 -1.66678416e-10  0.00000000e+00]
 [ 1.11710085e-10  1.66678416e-10  0.00000000e+00]
 [ 1.11710085e-10 -1.66678416e-10  0.00000000e+00]
 [-1.11710085e-10  1.66678416e-10  0.00000000e+00]]
stress =  [-4.49559335e-12  4.10026623e-12 -6.05418899e-33  0.00000000e+00
  0.00000000e+00 -6.65374290e-34]
energy per atom =  -1.779457319089745
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0