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 15:04:33      -15.445625         1.309731
BFGS:    1 15:04:33      -15.481736         0.795199
BFGS:    2 15:04:33      -15.497890         0.063357
BFGS:    3 15:04:33      -15.498000         0.002734
BFGS:    4 15:04:33      -15.498000         0.000010
BFGS:    5 15:04:33      -15.498000         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.5878853787398837e-09 eV/Angstrom
Maximum stress component: 4.2931605890647353e-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([[3.645599999999978, 2.0218790971469203e-31, -1.1069939389468232e-17], [-1.822799999999989, 3.1571822120365307, -2.213987877893644e-17], [-2.5744544352476814e-16, 3.4189579137458043e-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 15:04:33      -15.445621         1.309778
BFGS:    1 15:04:33      -15.481735         0.795224
BFGS:    2 15:04:33      -15.497890         0.063361
BFGS:    3 15:04:33      -15.498000         0.002735
BFGS:    4 15:04:33      -15.498000         0.000010
BFGS:    5 15:04:33      -15.498000         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.5883401260907714e-09 eV/Angstrom
Maximum stress component: 4.850751559521297e-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, -2.5709411669112384e-31, -2.2930853654661335e-17], [-1.7218999999999887, 2.9824182855528303, -4.5861707309323643e-17], [-5.21109332955595e-16, -2.2233794403998873e-16, 11.548787615770546]])
forces =  [[ 7.16697623e-26  3.05788183e-26 -1.58834013e-09]
 [-7.16697623e-26 -3.05788183e-26  1.58834013e-09]
 [ 7.16697623e-26  3.05788183e-26 -1.58834013e-09]
 [-7.16697623e-26 -3.05788183e-26  1.58834013e-09]
 [ 7.16697623e-26  3.05788183e-26 -1.58834013e-09]
 [-7.16697623e-26 -3.05788183e-26  1.58834013e-09]]
stress =  [2.36302144e-39 1.96766009e-38 4.85075156e-11 9.76914627e-25
 3.38413154e-25 6.81545439e-39]
energy per atom =  -2.5829999999999997
===============================================
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