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 15:55:47      -11.329488        0.4733
BFGS:    1 15:55:47      -11.346434        0.4462
BFGS:    2 15:55:47      -11.440124        0.3023
BFGS:    3 15:55:47      -11.476048        0.1585
BFGS:    4 15:55:47      -11.478764        0.1833
BFGS:    5 15:55:47      -11.486682        0.2360
BFGS:    6 15:55:47      -11.499743        0.2880
BFGS:    7 15:55:47      -11.515484        0.2975
BFGS:    8 15:55:47      -11.524055        0.2626
BFGS:    9 15:55:47      -11.526599        0.2242
BFGS:   10 15:55:47      -11.530565        0.1417
BFGS:   11 15:55:47      -11.533895        0.1030
BFGS:   12 15:55:47      -11.537540        0.0716
BFGS:   13 15:55:47      -11.539307        0.0380
BFGS:   14 15:55:47      -11.539733        0.0288
BFGS:   15 15:55:47      -11.539797        0.0198
BFGS:   16 15:55:47      -11.539837        0.0164
BFGS:   17 15:55:47      -11.539943        0.0225
BFGS:   18 15:55:47      -11.540159        0.0284
BFGS:   19 15:55:47      -11.540538        0.0296
BFGS:   20 15:55:47      -11.540904        0.0199
BFGS:   21 15:55:47      -11.541061        0.0083
BFGS:   22 15:55:47      -11.541091        0.0015
BFGS:   23 15:55:47      -11.541092        0.0001
BFGS:   24 15:55:47      -11.541092        0.0000
BFGS:   25 15:55:47      -11.541092        0.0000
BFGS:   26 15:55:47      -11.541092        0.0000
BFGS:   27 15:55:47      -11.541092        0.0000
Minimization converged after 27 steps.
Maximum force component: 2.205497196043918e-09 eV/Angstrom
Maximum stress component: 1.3853361734714927e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 1.61295992e-32 3.33333330e-01]
 [0.00000000e+00 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 0.00000000e+00 8.33333330e-01]
 [0.00000000e+00 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.411993126429415, 2.5497256226064862e-17, 1.5911478723988787e-38], [-2.2059965632147076, 3.8208981288102035, 2.2733169285195789e-38], [3.7195002349704424e-38, 6.085944862947968e-37, 10.784185300391202]])
forces =  [[ 2.20549720e-09  1.27456166e-26  7.95393844e-48]
 [-1.10274860e-09  1.91001660e-09 -3.54467591e-31]
 [-1.10274860e-09 -1.91001660e-09  7.08935182e-31]
 [-2.00382247e-09 -1.15803737e-26 -7.22661567e-48]
 [ 1.00191124e-09 -1.73536117e-09 -3.54467591e-31]
 [ 1.00191124e-09  1.73536117e-09 -3.54467591e-31]]
stress =  [-1.38533617e-10 -1.38533617e-10 -9.38315550e-11 -4.02877113e-48
 -3.54870971e-48 -1.42165563e-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.