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 16:04:51       -4.182797         4.175596
BFGS:    1 16:04:51       -4.901947         3.125402
BFGS:    2 16:04:51       -5.388049         2.363505
BFGS:    3 16:04:51       -5.726787         1.850974
BFGS:    4 16:04:51       -5.985312         1.527494
BFGS:    5 16:04:51       -6.206320         1.316932
BFGS:    6 16:04:51       -6.410983         1.196669
BFGS:    7 16:04:51       -6.608041         1.368331
BFGS:    8 16:04:51       -6.766727         1.383653
BFGS:    9 16:04:51       -6.899560         1.336170
BFGS:   10 16:04:51       -7.010309         1.196505
BFGS:   11 16:04:51       -7.091085         0.945421
BFGS:   12 16:04:51       -7.134365         0.599248
BFGS:   13 16:04:51       -7.162813         0.422849
BFGS:   14 16:04:51       -7.234163         0.162189
BFGS:   15 16:04:51       -7.240543         0.067337
BFGS:   16 16:04:51       -7.240806         0.053348
BFGS:   17 16:04:51       -7.240851         0.048730
BFGS:   18 16:04:51       -7.241135         0.004313
BFGS:   19 16:04:51       -7.241138         0.000689
BFGS:   20 16:04:51       -7.241138         0.000003
BFGS:   21 16:04:51       -7.241138         0.000000
BFGS:   22 16:04:52       -7.241138         0.000000
Minimization converged after 22 steps.
Maximum force component: 1.9224299440493527e-10 eV/Angstrom
Maximum stress component: 2.826238911568909e-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([[4.205404371849795, -1.551543832667574e-17, -4.3006351236951677e-38], [-2.1027021859248975, 3.6419870192080612, 2.2000811717418502e-36], [-5.337757295936667e-38, 9.718311759161665e-37, 5.150547436484186]])
forces =  [[-1.92242994e-10  7.09262192e-28 -1.69294396e-31]
 [ 9.61214972e-11 -1.66487317e-10  1.69294396e-31]
 [ 9.61214972e-11  1.66487317e-10  9.86070508e-47]]
stress =  [ 2.82623891e-11  2.82623891e-11  2.17511109e-11  1.75225540e-33
  1.59424400e-47 -5.92525019e-27]
energy per atom =  -2.4137127333626336
===============================================
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.