element(s):
['Mo', 'Se']
AFLOW prototype label:
AB2_hP6_194_c_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3324', '4.1318569', '0.62815238']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Se']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.62815238]]
spacegroup =  194
cell =  [[3.3324, 0, 0], [-1.6662, 2.8859430555713, 0], [0, 0, 13.769]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:16:38      -30.953429         1.372423
BFGS:    1 14:16:38      -31.020345         1.115639
BFGS:    2 14:16:39      -31.151431         0.861109
BFGS:    3 14:16:39      -31.242792         0.643411
BFGS:    4 14:16:39      -31.303472         0.468775
BFGS:    5 14:16:39      -31.328270         0.481528
BFGS:    6 14:16:39      -31.326764         0.340346
BFGS:    7 14:16:39      -31.333156         0.298135
BFGS:    8 14:16:39      -31.175296         3.223072
BFGS:    9 14:16:39      -31.336965         0.207586
BFGS:   10 14:16:39      -31.337809         0.021090
BFGS:   11 14:16:39      -31.337854         0.009211
BFGS:   12 14:16:39      -31.337865         0.000212
BFGS:   13 14:16:39      -31.337865         0.000007
BFGS:   14 14:16:39      -31.337865         0.000000
Minimization converged after 14 steps.
Maximum force component: 6.430849678728397e-11 eV/Angstrom
Maximum stress component: 1.9302034142519964e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.62851934]
 [0.66666666 0.33333334 0.12851934]
 [0.66666666 0.33333334 0.37148066]
 [0.33333333 0.66666667 0.87148066]]
cellpar =  Cell([[3.22263657816326, -3.8579004080685974e-18, -1.3627789112090352e-35], [-1.61131828908163, 2.79088514385434, -7.067744779106618e-36], [2.2315013477893916e-35, 8.639181329298719e-36, 14.165375602845563]])
forces =  [[-8.47404003e-31  1.01444894e-48  3.58347669e-66]
 [ 8.47404003e-31 -1.01444894e-48 -3.58347669e-66]
 [ 1.01306525e-46  3.92204754e-47  6.43084968e-11]
 [-6.35553002e-31  3.66936697e-31  6.43084968e-11]
 [-1.01306525e-46 -3.92204754e-47 -6.43084968e-11]
 [ 2.11851001e-31  3.66936697e-31 -6.43084968e-11]]
stress =  [-1.93020341e-11 -1.93020341e-11  3.47439731e-12  6.65133957e-33
 -2.28326384e-45 -5.11916244e-27]
energy per atom =  -5.222977564890459
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0