element(s):
['Cd', 'Se']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3712', '1.6339907', '0.9998869', '0.3751131']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.33333333 0.66666667 0.4998869 ]
 [0.33333333 0.66666667 0.8751131 ]]
spacegroup =  186
cell =  [[4.3712, 0, 0], [-2.1856, 3.7855702450225, 0], [0, 0, 7.1425]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:56:48      -10.010397         0.584179
BFGS:    1 11:56:48      -10.024015         0.534293
BFGS:    2 11:56:48      -10.079982         0.224211
BFGS:    3 11:56:48      -10.090724         0.043103
BFGS:    4 11:56:48      -10.090843         0.015248
BFGS:    5 11:56:48      -10.090856         0.011866
BFGS:    6 11:56:48      -10.090871         0.005359
BFGS:    7 11:56:48      -10.090872         0.004995
BFGS:    8 11:56:48      -10.090617         0.006851
BFGS:    9 11:56:48      -10.090513         0.025782
BFGS:   10 11:56:48      -10.090630         0.002344
BFGS:   11 11:56:48      -10.090631         0.001288
BFGS:   12 11:56:49      -10.090631         0.000125
BFGS:   13 11:56:49      -10.090631         0.000044
BFGS:   14 11:56:49      -10.090631         0.000000
BFGS:   15 11:56:49      -10.090631         0.000000
Minimization converged after 15 steps.
Maximum force component: 4.700663833927341e-09 eV/Angstrom
Maximum stress component: 1.754784446694476e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Se', 'Se']
basis =  [[3.33333330e-01 6.66666670e-01 5.00271261e-01]
 [6.66666663e-01 3.33333337e-01 2.71260752e-04]
 [3.33333330e-01 6.66666670e-01 8.74728739e-01]
 [6.66666663e-01 3.33333337e-01 3.74728739e-01]]
cellpar =  Cell([[4.271020099874612, 8.477314180329701e-18, -3.6139226392902984e-38], [-2.135510049937306, 3.6988119065653637, -5.889265853776677e-38], [-1.250306687644123e-36, -6.166969105345181e-37, 6.99275011613254]])
forces =  [[-4.21155098e-31  2.43154009e-31 -4.70066288e-09]
 [ 2.98318194e-31 -3.03942511e-32 -4.70066288e-09]
 [ 4.56251356e-31 -3.03942511e-31  4.70066383e-09]
 [-4.91347614e-31  3.64731014e-31  4.70066383e-09]]
stress =  [ 1.75478445e-10  1.75478445e-10  6.71926285e-11 -3.17701265e-34
  5.50274733e-34  9.60848052e-27]
energy per atom =  -2.522657839071966
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0