element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP6_152_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5888', '2.2875479', '0.54937094', '0.52237486']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.54937094 0.         0.33333333]
 [0.52237486 0.         0.83333333]]
spacegroup =  152
cell =  [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:10:09      -11.329488         0.473279
BFGS:    1 12:10:09      -11.346434         0.446215
BFGS:    2 12:10:10      -11.440124         0.302259
BFGS:    3 12:10:10      -11.476048         0.158537
BFGS:    4 12:10:10      -11.478764         0.183332
BFGS:    5 12:10:10      -11.486682         0.236033
BFGS:    6 12:10:10      -11.499743         0.288045
BFGS:    7 12:10:10      -11.515484         0.297455
BFGS:    8 12:10:10      -11.524055         0.262565
BFGS:    9 12:10:10      -11.526599         0.224154
BFGS:   10 12:10:10      -11.530565         0.141677
BFGS:   11 12:10:10      -11.533895         0.102968
BFGS:   12 12:10:10      -11.537540         0.071606
BFGS:   13 12:10:10      -11.539307         0.038040
BFGS:   14 12:10:10      -11.539733         0.028803
BFGS:   15 12:10:10      -11.539797         0.019812
BFGS:   16 12:10:10      -11.539837         0.016379
BFGS:   17 12:10:10      -11.539943         0.022460
BFGS:   18 12:10:10      -11.540159         0.028354
BFGS:   19 12:10:10      -11.540538         0.029633
BFGS:   20 12:10:10      -11.540904         0.019935
BFGS:   21 12:10:10      -11.541061         0.008333
BFGS:   22 12:10:10      -11.541091         0.001467
BFGS:   23 12:10:10      -11.541092         0.000064
BFGS:   24 12:10:11      -11.541092         0.000006
BFGS:   25 12:10:11      -11.541092         0.000001
BFGS:   26 12:10:11      -11.541092         0.000000
BFGS:   27 12:10:11      -11.541092         0.000000
Minimization converged after 27 steps.
Maximum force component: 2.205499370943674e-09 eV/Angstrom
Maximum stress component: 1.3853353671598718e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[0.5        0.         0.33333333]
 [1.         0.5        0.66666666]
 [0.5        0.5        1.        ]
 [0.5        0.         0.83333333]
 [1.         0.5        0.16666666]
 [0.5        0.5        0.5       ]]
cellpar =  Cell([[4.411993126429418, 3.114695162617753e-17, -7.217583539302811e-39], [-2.205996563214709, 3.8208981288102035, -1.782579701994167e-38], [-1.7372191670642537e-38, -1.456336873755163e-37, 10.784185300391204]])
forces =  [[ 2.20549937e-09  1.55705938e-26 -3.60797841e-48]
 [-1.10274969e-09  1.91001848e-09  1.77233795e-31]
 [-1.10274969e-09 -1.91001848e-09  1.25188681e-47]
 [-2.00382572e-09 -1.41457261e-26  3.54467591e-31]
 [ 1.00191286e-09 -1.73536398e-09  8.09606667e-48]
 [ 1.00191286e-09  1.73536398e-09 -1.13741270e-47]]
stress =  [-1.38533537e-10 -1.38533537e-10 -9.38315214e-11 -6.66743020e-48
 -1.85591744e-48  6.19368423e-26]
energy per atom =  -1.9235153750005285
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_hP6_181_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.