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 15:19:12       -5.389704         2.221677
BFGS:    1 15:19:12       -5.607420         1.932153
BFGS:    2 15:19:12       -5.878608         1.616674
BFGS:    3 15:19:12       -6.101786         1.405748
BFGS:    4 15:19:12       -6.299158         1.244700
BFGS:    5 15:19:12       -6.392342         0.895758
BFGS:    6 15:19:12       -6.405619         0.829356
BFGS:    7 15:19:12       -6.453788         0.467205
BFGS:    8 15:19:12       -6.467725         0.216432
BFGS:    9 15:19:12       -6.469031         0.171463
BFGS:   10 15:19:12       -6.473008         0.195151
BFGS:   11 15:19:13       -6.479333         0.244197
BFGS:   12 15:19:13       -6.485046         0.202077
BFGS:   13 15:19:13       -6.487669         0.103532
BFGS:   14 15:19:13       -6.488346         0.044852
BFGS:   15 15:19:13       -6.488778         0.039928
BFGS:   16 15:19:13       -6.489401         0.035517
BFGS:   17 15:19:13       -6.489838         0.032327
BFGS:   18 15:19:13       -6.489996         0.011571
BFGS:   19 15:19:13       -6.490013         0.001203
BFGS:   20 15:19:13       -6.490013         0.000039
BFGS:   21 15:19:13       -6.490013         0.000003
BFGS:   22 15:19:13       -6.490013         0.000000
BFGS:   23 15:19:13       -6.490013         0.000000
BFGS:   24 15:19:13       -6.490013         0.000000
Minimization converged after 24 steps.
Maximum force component: 3.49253508084186e-10 eV/Angstrom
Maximum stress component: 2.648906217704667e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[3.33333333e-01 6.22573771e-33 3.33333330e-01]
 [0.00000000e+00 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.572244331950743, -2.079755510427745e-17, -2.804252316578903e-38], [-2.2861221659753714, 3.9596797437787514, 2.9706424012398406e-37], [-3.8335923024441976e-38, -7.259452679995107e-38, 5.5998327967368]])
forces =  [[-3.49253508e-10  1.58869826e-27  2.14204423e-48]
 [ 1.74626754e-10 -3.02462410e-10 -2.26914225e-47]
 [ 1.74626754e-10  3.02462410e-10  4.60155122e-32]]
stress =  [-2.64890622e-11 -2.64890622e-11 -1.73936436e-11 -2.62220500e-48
 -1.50812163e-48  1.49564818e-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.