element(s):
['Se']
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:
['4.5086', '1.120503', '0.78013909']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0.21986091 0.         0.33333333]]
spacegroup =  152
cell =  [[4.5086, 0, 0], [-2.2543, 3.9045621355025, 0], [0, 0, 5.0519]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:19:12       -4.182797         4.175596
BFGS:    1 15:19:12       -4.901947         3.125402
BFGS:    2 15:19:12       -5.388049         2.363505
BFGS:    3 15:19:13       -5.726787         1.850974
BFGS:    4 15:19:13       -5.985312         1.527494
BFGS:    5 15:19:13       -6.206320         1.316932
BFGS:    6 15:19:13       -6.410983         1.196669
BFGS:    7 15:19:13       -6.608041         1.368331
BFGS:    8 15:19:13       -6.766727         1.383653
BFGS:    9 15:19:13       -6.899560         1.336170
BFGS:   10 15:19:13       -7.010309         1.196505
BFGS:   11 15:19:13       -7.091085         0.945421
BFGS:   12 15:19:13       -7.134365         0.599248
BFGS:   13 15:19:13       -7.162813         0.422849
BFGS:   14 15:19:13       -7.234163         0.162189
BFGS:   15 15:19:13       -7.240543         0.067337
BFGS:   16 15:19:14       -7.240806         0.053348
BFGS:   17 15:19:14       -7.240851         0.048730
BFGS:   18 15:19:14       -7.241135         0.004313
BFGS:   19 15:19:14       -7.241138         0.000689
BFGS:   20 15:19:14       -7.241138         0.000003
BFGS:   21 15:19:14       -7.241138         0.000000
BFGS:   22 15:19:14       -7.241138         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.922388649216787e-10 eV/Angstrom
Maximum stress component: 2.8262461619716955e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[0.33333333 0.         0.33333333]
 [1.         0.33333333 0.66666666]
 [0.66666667 0.66666667 1.        ]]
cellpar =  Cell([[4.205404371849793, -2.0633125827735154e-17, 7.449636330501402e-39], [-2.1027021859248967, 3.641987019208061, 9.352903746326177e-37], [9.07322761154346e-39, -9.942086530676729e-37, 5.15054743648419]])
forces =  [[-1.92238865e-10  9.42948998e-28 -3.40540292e-49]
 [ 9.61194325e-11 -1.66483741e-10  3.38588793e-31]
 [ 9.61194325e-11  1.66483741e-10  3.38588793e-31]]
stress =  [ 2.82624616e-11  2.82624616e-11  2.17515802e-11  2.62838310e-33
  1.14993172e-48 -1.63733566e-27]
energy per atom =  -2.413712733362633
===============================================
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.