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_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_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 13:09:20      -11.329488         0.473279
BFGS:    1 13:09:20      -11.346434         0.446215
BFGS:    2 13:09:21      -11.440124         0.302259
BFGS:    3 13:09:21      -11.476048         0.158537
BFGS:    4 13:09:21      -11.478764         0.183332
BFGS:    5 13:09:21      -11.486682         0.236033
BFGS:    6 13:09:21      -11.499743         0.288045
BFGS:    7 13:09:21      -11.515484         0.297455
BFGS:    8 13:09:21      -11.524055         0.262565
BFGS:    9 13:09:21      -11.526599         0.224154
BFGS:   10 13:09:21      -11.530565         0.141677
BFGS:   11 13:09:21      -11.533895         0.102968
BFGS:   12 13:09:21      -11.537540         0.071606
BFGS:   13 13:09:21      -11.539307         0.038040
BFGS:   14 13:09:21      -11.539733         0.028803
BFGS:   15 13:09:21      -11.539797         0.019812
BFGS:   16 13:09:21      -11.539837         0.016379
BFGS:   17 13:09:21      -11.539943         0.022460
BFGS:   18 13:09:21      -11.540159         0.028354
BFGS:   19 13:09:21      -11.540538         0.029633
BFGS:   20 13:09:22      -11.540904         0.019935
BFGS:   21 13:09:22      -11.541061         0.008333
BFGS:   22 13:09:22      -11.541091         0.001467
BFGS:   23 13:09:22      -11.541092         0.000064
BFGS:   24 13:09:22      -11.541092         0.000006
BFGS:   25 13:09:22      -11.541092         0.000001
BFGS:   26 13:09:22      -11.541092         0.000000
BFGS:   27 13:09:22      -11.541092         0.000000
Minimization converged after 27 steps.
Maximum force component: 2.20549942917827e-09 eV/Angstrom
Maximum stress component: 1.3853337073477415e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 1.29037164e-32 3.33333330e-01]
 [5.03275047e-17 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 1.45166734e-32 8.33333330e-01]
 [1.00000000e+00 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.411993126429419, 3.219142057759087e-17, -8.681177379728365e-39], [-2.2059965632147094, 3.820898128810205, -2.7737510489110518e-37], [-2.0997247028222293e-38, 6.270640318004119e-38, 10.784185300391204]])
forces =  [[ 2.20549943e-09  1.60920830e-26 -1.41787036e-30]
 [-1.10274971e-09  1.91001853e-09 -7.08935182e-31]
 [-1.10274971e-09 -1.91001853e-09  1.42995909e-46]
 [-2.00382536e-09 -1.46205996e-26  7.08935182e-31]
 [ 1.00191268e-09 -1.73536367e-09 -7.08935182e-31]
 [ 1.00191268e-09  1.73536367e-09 -7.08935182e-31]]
stress =  [-1.38533371e-10 -1.38533371e-10 -9.38312447e-11  3.06194343e-47
  1.22700202e-47  4.55998322e-26]
energy per atom =  -1.9235153750005283
===============================================
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.