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 16:04:50       -5.389704         2.221677
BFGS:    1 16:04:50       -5.607420         1.932153
BFGS:    2 16:04:50       -5.878608         1.616674
BFGS:    3 16:04:50       -6.101786         1.405748
BFGS:    4 16:04:50       -6.299158         1.244700
BFGS:    5 16:04:50       -6.392342         0.895758
BFGS:    6 16:04:50       -6.405619         0.829356
BFGS:    7 16:04:50       -6.453788         0.467205
BFGS:    8 16:04:50       -6.467725         0.216432
BFGS:    9 16:04:50       -6.469031         0.171463
BFGS:   10 16:04:51       -6.473008         0.195151
BFGS:   11 16:04:51       -6.479333         0.244197
BFGS:   12 16:04:51       -6.485046         0.202077
BFGS:   13 16:04:51       -6.487669         0.103532
BFGS:   14 16:04:51       -6.488346         0.044852
BFGS:   15 16:04:51       -6.488778         0.039928
BFGS:   16 16:04:51       -6.489401         0.035517
BFGS:   17 16:04:51       -6.489838         0.032327
BFGS:   18 16:04:51       -6.489996         0.011571
BFGS:   19 16:04:51       -6.490013         0.001203
BFGS:   20 16:04:51       -6.490013         0.000039
BFGS:   21 16:04:51       -6.490013         0.000003
BFGS:   22 16:04:51       -6.490013         0.000000
BFGS:   23 16:04:51       -6.490013         0.000000
BFGS:   24 16:04:51       -6.490013         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.492515339486474e-10 eV/Angstrom
Maximum stress component: 2.6488984837057626e-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([[4.572244331950742, -1.870138760703463e-18, 5.551036362698208e-43], [-2.286122165975371, 3.959679743778752, -4.4351010176647105e-42], [6.798192142643089e-43, 1.1865752495803772e-38, 5.599832796736802]])
forces =  [[-3.49251534e-10  1.42850815e-28 -4.24016703e-53]
 [ 1.74625767e-10 -3.02460701e-10 -2.30077561e-32]
 [ 1.74625767e-10  3.02460701e-10 -2.96374152e-52]]
stress =  [-2.64889848e-11 -2.64889848e-11 -1.73934230e-11 -7.41180653e-34
  2.40801249e-50  7.85128007e-27]
energy per atom =  -2.1633376036966085
===============================================
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.