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 15:42:59      -10.010397        0.5842
BFGS:    1 15:42:59      -10.024015        0.5343
BFGS:    2 15:42:59      -10.079982        0.2242
BFGS:    3 15:42:59      -10.090724        0.0431
BFGS:    4 15:42:59      -10.090843        0.0152
BFGS:    5 15:42:59      -10.090856        0.0119
BFGS:    6 15:42:59      -10.090871        0.0054
BFGS:    7 15:42:59      -10.090872        0.0050
BFGS:    8 15:42:59      -10.090617        0.0069
BFGS:    9 15:42:59      -10.090513        0.0258
BFGS:   10 15:42:59      -10.090630        0.0023
BFGS:   11 15:42:59      -10.090631        0.0013
BFGS:   12 15:42:59      -10.090631        0.0001
BFGS:   13 15:42:59      -10.090631        0.0000
BFGS:   14 15:42:59      -10.090631        0.0000
BFGS:   15 15:42:59      -10.090631        0.0000
Minimization converged after 15 steps.
Maximum force component: 4.700651601172385e-09 eV/Angstrom
Maximum stress component: 1.7547780096774232e-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([[4.271020099874609, 7.275894456116548e-18, -5.79257612050102e-36], [-2.1355100499373045, 3.698811906565362, 7.437219027811331e-36], [1.1255021748514482e-36, -4.66585704918345e-38, 6.992750116132542]])
forces =  [[-2.80770065e-31  3.08864134e-47 -4.70065072e-09]
 [ 2.10577549e-31 -3.64731014e-31 -4.70065072e-09]
 [ 3.33414452e-31 -9.11827534e-32  4.70065160e-09]
 [-3.15866323e-31  6.07885023e-32  4.70065160e-09]]
stress =  [ 1.75477801e-10  1.75477801e-10  6.71926434e-11  7.94253163e-35
  1.37568683e-34 -2.15682820e-26]
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