element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0643', '2.0790393', '1.0066899', '0.10100146', '0.14899854']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.         0.         0.10100146]
 [0.         0.5        0.14899854]]
spacegroup =  25
cell =  [[3.0643, 0, 0], [0, 6.3708, 0], [0, 0, 3.0848]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:22:37       -3.709616        0.8492
BFGS:    1 16:22:37       -3.732851        0.6490
BFGS:    2 16:22:37       -3.774104        0.1402
BFGS:    3 16:22:37       -3.775221        0.1289
BFGS:    4 16:22:37       -3.776131        0.1159
BFGS:    5 16:22:37       -3.778223        0.1068
BFGS:    6 16:22:37       -3.780575        0.1073
BFGS:    7 16:22:37       -3.781958        0.0725
BFGS:    8 16:22:37       -3.782273        0.0319
BFGS:    9 16:22:37       -3.782313        0.0147
BFGS:   10 16:22:37       -3.782321        0.0111
BFGS:   11 16:22:37       -3.782329        0.0079
BFGS:   12 16:22:37       -3.782333        0.0069
BFGS:   13 16:22:37       -3.782335        0.0053
BFGS:   14 16:22:37       -3.782336        0.0047
BFGS:   15 16:22:37       -3.782337        0.0023
BFGS:   16 16:22:37       -3.782337        0.0004
BFGS:   17 16:22:37       -3.782338        0.0001
BFGS:   18 16:22:37       -3.782338        0.0000
BFGS:   19 16:22:37       -3.782338        0.0000
BFGS:   20 16:22:37       -3.782338        0.0000
BFGS:   21 16:22:37       -3.782338        0.0000
Minimization converged after 21 steps.
Maximum force component: 7.687417745075408e-12 eV/Angstrom
Maximum stress component: 2.615120703933105e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Te']
basis =  [[0.    0.    0.125]
 [0.    0.5   0.125]]
cellpar =  Cell([3.1596125381873352, 6.218290326353391, 3.1596125354258153])
forces =  [[ 0.00000000e+00  0.00000000e+00  7.68741775e-12]
 [ 0.00000000e+00  0.00000000e+00 -7.68530486e-12]]
stress =  [ 2.34941428e-10  2.61512070e-10 -1.03133522e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -1.891168764949765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.