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 15:43:13       -3.709616         0.849241
BFGS:    1 15:43:14       -3.732851         0.648994
BFGS:    2 15:43:14       -3.774104         0.140178
BFGS:    3 15:43:14       -3.775221         0.128946
BFGS:    4 15:43:14       -3.776131         0.115852
BFGS:    5 15:43:14       -3.778223         0.106806
BFGS:    6 15:43:14       -3.780575         0.107254
BFGS:    7 15:43:14       -3.781958         0.072464
BFGS:    8 15:43:15       -3.782273         0.031890
BFGS:    9 15:43:15       -3.782313         0.014664
BFGS:   10 15:43:15       -3.782321         0.011150
BFGS:   11 15:43:15       -3.782329         0.007906
BFGS:   12 15:43:15       -3.782333         0.006946
BFGS:   13 15:43:15       -3.782335         0.005309
BFGS:   14 15:43:15       -3.782336         0.004685
BFGS:   15 15:43:15       -3.782337         0.002329
BFGS:   16 15:43:15       -3.782337         0.000442
BFGS:   17 15:43:15       -3.782338         0.000100
BFGS:   18 15:43:16       -3.782338         0.000015
BFGS:   19 15:43:16       -3.782338         0.000001
BFGS:   20 15:43:16       -3.782338         0.000000
BFGS:   21 15:43:16       -3.782338         0.000000
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.