element(s):
['Te']
AFLOW prototype label:
A_oP4_55_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1236', '0.49631724', '0.34973037', '0.12449164', '0.27231993']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te']
representative atom coordinates =  [[0.12449164 0.27231993 0.        ]]
spacegroup =  55
cell =  [[9.1236, 0, 0], [0, 4.5282, 0], [0, 0, 3.1908]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:15:43       -8.556544         0.495551
BFGS:    1 17:15:43       -8.572877         0.413028
BFGS:    2 17:15:43       -8.633030         0.174362
BFGS:    3 17:15:43       -8.639003         0.170474
BFGS:    4 17:15:43       -8.642469         0.201938
BFGS:    5 17:15:43       -8.647283         0.195364
BFGS:    6 17:15:43       -8.652104         0.124620
BFGS:    7 17:15:43       -8.654201         0.053890
BFGS:    8 17:15:43       -8.654818         0.037560
BFGS:    9 17:15:44       -8.654974         0.033388
BFGS:   10 17:15:44       -8.655121         0.032751
BFGS:   11 17:15:44       -8.655769         0.038287
BFGS:   12 17:15:44       -8.658122         0.098649
BFGS:   13 17:15:44       -8.437559         1.388012
BFGS:   14 17:15:44       -8.659099         0.071699
BFGS:   15 17:15:44       -8.659757         0.061605
BFGS:   16 17:15:44       -8.619653         1.362878
BFGS:   17 17:15:44       -8.660857         0.055303
BFGS:   18 17:15:44       -8.661040         0.056736
BFGS:   19 17:15:44       -8.661397         0.205674
BFGS:   20 17:15:44       -8.650675         1.376106
BFGS:   21 17:15:44       -8.661222         0.738997
BFGS:   22 17:15:44       -8.660867         0.058774
BFGS:   23 17:15:44       -8.660933         0.058236
BFGS:   24 17:15:44       -8.661084         0.057533
BFGS:   25 17:15:44       -8.661311         0.224559
BFGS:   26 17:15:44       -8.653789         1.376797
BFGS:   27 17:15:44       -8.661380         0.429403
BFGS:   28 17:15:44       -8.661224         0.028979
BFGS:   29 17:15:44       -8.661250         0.029216
BFGS:   30 17:15:44       -8.661322         0.026640
BFGS:   31 17:15:44       -8.661342         0.146368
BFGS:   32 17:15:44       -8.661400         0.221687
BFGS:   33 17:15:44       -8.661514         0.022693
BFGS:   34 17:15:44       -8.661510         0.114984
BFGS:   35 17:15:44       -8.661516         0.005231
BFGS:   36 17:15:44       -8.661516         0.003951
BFGS:   37 17:15:45       -8.661521         0.045048
BFGS:   38 17:15:45       -8.661525         0.055109
BFGS:   39 17:15:45       -8.661529         0.034423
BFGS:   40 17:15:45       -8.661530         0.008424
BFGS:   41 17:15:45       -8.661530         0.000687
BFGS:   42 17:15:45       -8.661530         0.001145
BFGS:   43 17:15:45       -8.661530         0.002352
BFGS:   44 17:15:45       -8.661530         0.002210
BFGS:   45 17:15:45       -8.661530         0.000964
BFGS:   46 17:15:45       -8.661530         0.000157
BFGS:   47 17:15:45       -8.661530         0.000004
BFGS:   48 17:15:45       -8.661530         0.000001
BFGS:   49 17:15:45       -8.661530         0.000000
BFGS:   50 17:15:45       -8.661530         0.000000
BFGS:   51 17:15:45       -8.661530         0.000000
Minimization converged after 51 steps.
Maximum force component: 1.5784420714926028e-09 eV/Angstrom
Maximum stress component: 3.255679672077257e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Te']
basis =  [[0.13168494 0.25       0.        ]
 [0.86831506 0.75       0.        ]
 [0.36831506 0.75       0.        ]
 [0.63168494 0.25       0.        ]]
cellpar =  Cell([[9.184978922549494, 1.490617173313928e-35, 0.0], [-2.174055845673416e-35, 4.570409357227078, 0.0], [0.0, 0.0, 3.236427863909835]])
forces =  [[ 1.57844207e-09 -1.57510324e-11 -9.97301334e-33]
 [-1.57844207e-09  1.57510324e-11  9.97301334e-33]
 [-1.57844207e-09 -1.57510324e-11  4.98650667e-33]
 [ 1.57844207e-09  1.57510324e-11 -9.97301334e-33]]
stress =  [-2.03113950e-12  2.58733697e-12 -3.25567967e-12  0.00000000e+00
  0.00000000e+00 -3.75834951e-32]
energy per atom =  -2.1653824387491887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP4_55_g, while relaxed is A_oP2_51_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.