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_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== 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 10:52:48       -5.389704         2.221677
BFGS:    1 10:52:48       -5.607420         1.932153
BFGS:    2 10:52:48       -5.878608         1.616674
BFGS:    3 10:52:49       -6.101786         1.405748
BFGS:    4 10:52:49       -6.299158         1.244700
BFGS:    5 10:52:49       -6.392342         0.895758
BFGS:    6 10:52:49       -6.405619         0.829356
BFGS:    7 10:52:50       -6.453788         0.467205
BFGS:    8 10:52:50       -6.467725         0.216432
BFGS:    9 10:52:50       -6.469031         0.171463
BFGS:   10 10:52:50       -6.473008         0.195151
BFGS:   11 10:52:50       -6.479333         0.244197
BFGS:   12 10:52:51       -6.485046         0.202077
BFGS:   13 10:52:51       -6.487669         0.103532
BFGS:   14 10:52:51       -6.488346         0.044852
BFGS:   15 10:52:51       -6.488778         0.039928
BFGS:   16 10:52:52       -6.489401         0.035517
BFGS:   17 10:52:52       -6.489838         0.032327
BFGS:   18 10:52:52       -6.489996         0.011571
BFGS:   19 10:52:53       -6.490013         0.001203
BFGS:   20 10:52:53       -6.490013         0.000039
BFGS:   21 10:52:53       -6.490013         0.000003
BFGS:   22 10:52:53       -6.490013         0.000000
BFGS:   23 10:52:54       -6.490013         0.000000
BFGS:   24 10:52:54       -6.490013         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.492496374543314e-10 eV/Angstrom
Maximum stress component: 2.6489058207383495e-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, -8.299402084864332e-18, -5.519696341062754e-37], [-2.2861221659753705, 3.9596797437787514, 5.0791200554619205e-36], [-7.540935656807564e-37, -2.7973187385917684e-37, 5.599832796736803]])
forces =  [[-3.49249637e-10  6.33947567e-28  1.15038780e-32]
 [ 1.74624819e-10 -3.02459058e-10 -3.87967201e-46]
 [ 1.74624819e-10  3.02459058e-10  2.30077561e-32]]
stress =  [-2.64890582e-11 -2.64890582e-11 -1.73936491e-11  3.47428431e-35
 -2.98476531e-47 -4.83355464e-27]
energy per atom =  -2.163337603696609
===============================================