element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.1392']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.1392, 0, 0], [0, 6.1392, 0], [0, 0, 6.1392]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:25:26      -19.338813         0.465062
BFGS:    1 15:25:26      -19.347908         0.447523
BFGS:    2 15:25:26      -19.404542         0.304097
BFGS:    3 15:25:26      -19.438034         0.138629
BFGS:    4 15:25:26      -19.445805         0.017610
BFGS:    5 15:25:26      -19.445924         0.000776
BFGS:    6 15:25:26      -19.445924         0.000004
BFGS:    7 15:25:26      -19.445924         0.000000
Minimization converged after 7 steps.
Maximum force component: 1.5109552844257296e-30 eV/Angstrom
Maximum stress component: 6.254078018834769e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[1.92584177e-33 1.79753461e-33 1.92592994e-33]
 [1.79737149e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.92075956e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.80495493e-33]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.02868471570977, 6.815875923014542e-33, -3.431349300439741e-34], [-1.3630550838344763e-33, 6.02868471570977, -4.020935151389404e-19], [-8.099507597867293e-34, -4.0209351513895145e-19, 6.02868471570977]])
forces =  [[-4.95395175e-32 -4.95395175e-32 -6.19243969e-33]
 [-2.47697588e-32 -2.47697588e-32 -1.23848794e-32]
 [-2.47697588e-32 -3.09621985e-32  2.06507718e-51]
 [-3.09621985e-32 -2.47697588e-32  1.65206174e-51]
 [ 3.46776623e-31  1.48618553e-31 -1.08986939e-30]
 [ 6.99745685e-31 -4.33470778e-31  1.51095528e-30]
 [ 1.07748451e-30  6.19243969e-31 -1.48618553e-31]
 [ 1.98158070e-31 -1.08986939e-30  1.04032987e-30]]
stress =  [-6.25407802e-11 -6.25407802e-11 -6.25407802e-11 -1.14205159e-26
 -2.26091407e-34 -2.53633148e-50]
energy per atom =  -2.4307405460659175
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0