element(s):
['Cd', 'Te']
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:
['4.6643', '1.6375662', '6.1292041e-05', '0.37493871']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.33333333 0.66666667 0.50006129]
 [0.33333333 0.66666667 0.87493871]]
spacegroup =  186
cell =  [[4.6643, 0, 0], [-2.33215, 4.0394022908718, 0], [0, 0, 7.6381]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:57:17       -8.486065         1.076870
BFGS:    1 12:57:17       -8.531150         0.937719
BFGS:    2 12:57:17       -8.637463         0.519896
BFGS:    3 12:57:17       -8.686956         0.164191
BFGS:    4 12:57:17       -8.692305         0.022300
BFGS:    5 12:57:17       -8.692372         0.016391
BFGS:    6 12:57:17       -8.692390         0.010544
BFGS:    7 12:57:17       -8.692403         0.009552
BFGS:    8 12:57:17       -8.692406         0.009348
BFGS:    9 12:57:17       -8.692410         0.007950
BFGS:   10 12:57:17       -8.692416         0.007061
BFGS:   11 12:57:17       -8.692426         0.006797
BFGS:   12 12:57:17       -8.692433         0.003853
BFGS:   13 12:57:17       -8.692436         0.000929
BFGS:   14 12:57:17       -8.692436         0.000162
BFGS:   15 12:57:17       -8.692436         0.000010
BFGS:   16 12:57:17       -8.692436         0.000001
BFGS:   17 12:57:18       -8.692436         0.000000
BFGS:   18 12:57:18       -8.692436         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.4573322834957048e-09 eV/Angstrom
Maximum stress component: 4.354711107051831e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[0.33333333 0.66666667 0.5       ]
 [0.66666666 0.33333334 1.        ]
 [0.33333333 0.66666667 0.875     ]
 [0.66666666 0.33333334 0.375     ]]
cellpar =  Cell([[4.828740400571752, 4.2783949760761315e-17, -1.0630874254561512e-37], [-2.414370200285876, 4.181811855175382, 8.842510746178744e-38], [4.8238381948509e-37, 2.363349070190957e-37, 7.885300054682746]])
forces =  [[-1.63676757e-31  1.46043630e-31  1.45733228e-09]
 [ 1.19037641e-31 -6.87264143e-32  1.45733228e-09]
 [-3.96792138e-32  6.87264143e-32 -1.45733227e-09]
 [ 7.68784767e-32  4.29540089e-33 -1.45733227e-09]]
stress =  [-6.74554779e-13 -6.74554779e-13  4.35471111e-11 -6.85297553e-34
  1.07906380e-34  8.90593274e-29]
energy per atom =  -2.1731089669066104
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0