element(s):
['Te']
AFLOW prototype label:
A_hR1_166_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5333378', '1.216872']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te']
representative atom coordinates =  [[0 0 0]]
spacegroup =  166
cell =  [[4.5333, 0, 0], [-2.26665, 3.925952962976, 0], [0, 0, 5.5165]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:52:23       -6.471512        0.4012
BFGS:    1 15:52:23       -6.477344        0.3319
BFGS:    2 15:52:23       -6.489843        0.0318
BFGS:    3 15:52:23       -6.489887        0.0152
BFGS:    4 15:52:23       -6.489893        0.0130
BFGS:    5 15:52:23       -6.489926        0.0146
BFGS:    6 15:52:23       -6.489963        0.0158
BFGS:    7 15:52:23       -6.490000        0.0101
BFGS:    8 15:52:23       -6.490011        0.0035
BFGS:    9 15:52:23       -6.490013        0.0005
BFGS:   10 15:52:23       -6.490013        0.0000
BFGS:   11 15:52:23       -6.490013        0.0000
BFGS:   12 15:52:23       -6.490013        0.0000
BFGS:   13 15:52:23       -6.490013        0.0000
Minimization converged after 13 steps.
Maximum force component: 6.135401623140569e-32 eV/Angstrom
Maximum stress component: 2.022512166452927e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[1.74407043e-32 9.30358845e-36 1.67769897e-32]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.572244332259775, 1.3630835470880066e-17, 1.3268526636131294e-17], [-2.2861221661298874, 3.9596797440463845, 1.890288919504791e-17], [1.607742250246028e-17, 1.2944982895506512e-15, 5.599832796155085]])
forces =  [[ 3.13095903e-32 -1.08459602e-32  5.75193902e-32]
 [-2.19167132e-32 -1.08459602e-32  1.53385041e-32]
 [ 3.75715084e-32 -2.16919205e-32  6.13540162e-32]]
stress =  [-9.05074821e-12 -9.05074821e-12 -2.02251217e-11 -9.28630079e-27
 -3.90214826e-27 -2.74790169e-27]
energy per atom =  -2.163337603696609
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.