element(s):
['O']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.6456414', '3.197122', '0.052910347']
Parameter values for parameter set 1:
['3.4437661', '3.3578167', '0.053331807']
model name:
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55291035]]
spacegroup =  166
cell =  [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:57:24      -15.445625        1.3097
BFGS:    1 15:57:24      -15.481736        0.7952
BFGS:    2 15:57:24      -15.497890        0.0634
BFGS:    3 15:57:24      -15.498000        0.0027
BFGS:    4 15:57:24      -15.498000        0.0000
BFGS:    5 15:57:24      -15.498000        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.5878853787398837e-09 eV/Angstrom
Maximum stress component: 4.293160589064735e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[3.14438122e-17 6.28876245e-17 5.51865121e-01]
 [4.72597431e-17 2.18432350e-16 4.48134879e-01]
 [6.66666667e-01 3.33333333e-01 8.85198454e-01]
 [6.66666667e-01 3.33333333e-01 7.81468212e-01]
 [3.33333333e-01 6.66666667e-01 2.18531788e-01]
 [3.33333333e-01 6.66666667e-01 1.14801546e-01]]
cellpar =  Cell([[3.645599999999979, 9.270172906813765e-31, -1.106993938946847e-17], [-1.8227999999999895, 3.1571822120365316, -2.2139878778936442e-17], [-2.574454435247682e-16, 3.4189579137458053e-16, 11.640771036611097]])
forces =  [[ 3.51174209e-26 -4.66370592e-26 -1.58788538e-09]
 [-3.51174209e-26  4.66370592e-26  1.58788538e-09]
 [ 3.51174209e-26 -4.66370592e-26 -1.58788538e-09]
 [-3.51174209e-26  4.66370592e-26  1.58788538e-09]
 [ 3.51174209e-26 -4.66370592e-26 -1.58788538e-09]
 [-3.51174209e-26  4.66370592e-26  1.58788538e-09]]
stress =  [3.92958155e-40 3.25075843e-39 4.29316059e-11 3.73390417e-25
 1.29346235e-25 1.12496711e-39]
energy per atom =  -2.5829999999999975
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.         0.         0.55333181]]
spacegroup =  166
cell =  [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:57:25      -15.445621        1.3098
BFGS:    1 15:57:25      -15.481735        0.7952
BFGS:    2 15:57:25      -15.497890        0.0634
BFGS:    3 15:57:25      -15.498000        0.0027
BFGS:    4 15:57:25      -15.498000        0.0000
BFGS:    5 15:57:25      -15.498000        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.5883685478002012e-09 eV/Angstrom
Maximum stress component: 4.850838358720712e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 5.52278215e-01]
 [0.00000000e+00 7.44511949e-17 4.47721785e-01]
 [6.66666667e-01 3.33333333e-01 8.85611548e-01]
 [6.66666667e-01 3.33333333e-01 7.81055119e-01]
 [3.33333333e-01 6.66666667e-01 2.18944881e-01]
 [3.33333333e-01 6.66666667e-01 1.14388452e-01]]
cellpar =  Cell([[3.4437999999999773, -1.5055787262369816e-31, -2.293085365465812e-17], [-1.7218999999999887, 2.9824182855528303, -4.5861707309315243e-17], [-5.21109332955581e-16, -2.2233794403994815e-16, 11.54878761577055]])
forces =  [[ 7.16710448e-26  3.05793655e-26 -1.58836855e-09]
 [-7.16710448e-26 -3.05793655e-26  1.58836855e-09]
 [ 7.16710448e-26  3.05793655e-26 -1.58836855e-09]
 [-7.16710448e-26 -3.05793655e-26  1.58836855e-09]
 [ 7.16710448e-26  3.05793655e-26 -1.58836855e-09]
 [-7.16710448e-26 -3.05793655e-26  1.58836855e-09]]
stress =  [2.36228946e-39 1.96761787e-38 4.85083836e-11 9.76932108e-25
 3.38419209e-25 6.81557634e-39]
energy per atom =  -2.5829999999999975
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1