element(s):
['Te']
AFLOW prototype label:
A_hP3_152_a
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5029', '1.3245464', '0.73005065']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te']
representative atom coordinates =  [[0.26994935 0.         0.33333333]]
spacegroup =  152
cell =  [[4.5029, 0, 0], [-2.25145, 3.8996257907009, 0], [0, 0, 5.9643]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:19:35       -5.389704         2.221677
BFGS:    1 14:19:35       -5.607420         1.932153
BFGS:    2 14:19:35       -5.878608         1.616674
BFGS:    3 14:19:36       -6.101786         1.405748
BFGS:    4 14:19:36       -6.299158         1.244700
BFGS:    5 14:19:36       -6.392342         0.895758
BFGS:    6 14:19:36       -6.405619         0.829356
BFGS:    7 14:19:36       -6.453788         0.467205
BFGS:    8 14:19:36       -6.467725         0.216432
BFGS:    9 14:19:36       -6.469031         0.171463
BFGS:   10 14:19:36       -6.473008         0.195151
BFGS:   11 14:19:36       -6.479333         0.244197
BFGS:   12 14:19:36       -6.485046         0.202077
BFGS:   13 14:19:36       -6.487669         0.103532
BFGS:   14 14:19:36       -6.488346         0.044852
BFGS:   15 14:19:36       -6.488778         0.039928
BFGS:   16 14:19:36       -6.489401         0.035517
BFGS:   17 14:19:36       -6.489838         0.032327
BFGS:   18 14:19:36       -6.489996         0.011571
BFGS:   19 14:19:36       -6.490013         0.001203
BFGS:   20 14:19:36       -6.490013         0.000039
BFGS:   21 14:19:36       -6.490013         0.000003
BFGS:   22 14:19:36       -6.490013         0.000000
BFGS:   23 14:19:36       -6.490013         0.000000
BFGS:   24 14:19:36       -6.490013         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.492509680581323e-10 eV/Angstrom
Maximum stress component: 2.6489147182592093e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[0.33333333 0.         0.33333333]
 [1.         0.33333333 0.66666666]
 [0.66666667 0.66666667 1.        ]]
cellpar =  Cell([[4.572244331950741, -3.9185961092281605e-18, -2.6099250268609553e-38], [-2.2861221659753705, 3.95967974377875, -4.7685980702627736e-37], [-3.3622907570639755e-38, 9.363865506958415e-37, 5.599832796736804]])
forces =  [[-3.49250968e-10  2.99289499e-28  1.99359172e-48]
 [ 1.74625484e-10 -3.02460211e-10  9.20310244e-32]
 [ 1.74625484e-10  3.02460211e-10  4.60155122e-32]]
stress =  [-2.64891472e-11 -2.64891472e-11 -1.73936327e-11 -4.95955165e-49
 -1.21905738e-48 -5.90217469e-27]
energy per atom =  -2.163337603696609
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hP3_152_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.