element(s):
['Be', 'O']
AFLOW prototype label:
AB_tP8_136_f_g
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6418', '0.5815201', '0.82640069', '0.18859019']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Be', 'O']
representative atom coordinates =  [[0.82640069 0.82640069 0.        ]
 [0.18859019 0.81140981 0.        ]]
spacegroup =  136
cell =  [[4.6418, 0, 0], [0, 4.6418, 0], [0, 0, 2.6993]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:35:12      -42.605152        1.0909
BFGS:    1 16:35:12      -42.662569        1.0207
BFGS:    2 16:35:12      -42.822857        0.7871
BFGS:    3 16:35:12      -42.948496        0.5675
BFGS:    4 16:35:12      -43.047848        0.3947
BFGS:    5 16:35:12      -43.122375        0.2021
BFGS:    6 16:35:12      -43.157231        0.1333
BFGS:    7 16:35:12      -43.159583        0.0772
BFGS:    8 16:35:12      -43.160367        0.0816
BFGS:    9 16:35:12      -43.164864        0.0822
BFGS:   10 16:35:12      -43.116179        3.2303
BFGS:   11 16:35:12      -43.167248        0.0355
BFGS:   12 16:35:12      -43.167370        0.0487
BFGS:   13 16:35:12      -43.167449        0.0585
BFGS:   14 16:35:12      -43.167521        0.0666
BFGS:   15 16:35:12      -43.167557        0.0581
BFGS:   16 16:35:12      -43.167614        0.0422
BFGS:   17 16:35:12      -43.167419        0.2338
BFGS:   18 16:35:12      -43.167652        0.0247
BFGS:   19 16:35:12      -43.167663        0.0184
BFGS:   20 16:35:12      -43.167718        0.0084
BFGS:   21 16:35:12      -43.167730        0.0051
BFGS:   22 16:35:12      -43.167734        0.0009
BFGS:   23 16:35:12      -43.167734        0.0001
BFGS:   24 16:35:12      -43.167734        0.0000
BFGS:   25 16:35:12      -43.167734        0.0000
BFGS:   26 16:35:12      -43.167734        0.0000
BFGS:   27 16:35:12      -43.167734        0.0000
Minimization converged after 27 steps.
Maximum force component: 3.814728921636147e-09 eV/Angstrom
Maximum stress component: 1.5658885020396955e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O']
basis =  [[8.09224989e-01 8.09224989e-01 4.14325342e-33]
 [1.90775011e-01 1.90775011e-01 0.00000000e+00]
 [6.90775011e-01 3.09224989e-01 5.00000000e-01]
 [3.09224989e-01 6.90775011e-01 5.00000000e-01]
 [1.70439360e-01 8.29560640e-01 0.00000000e+00]
 [8.29560640e-01 1.70439360e-01 3.59081963e-33]
 [6.70439360e-01 6.70439360e-01 5.00000000e-01]
 [3.29560640e-01 3.29560640e-01 5.00000000e-01]]
cellpar =  Cell([[4.770439426890611, 8.262999672162911e-36, 2.7769989033426155e-32], [5.739509939504461e-36, 4.77043942689061, -5.302752520286681e-18], [2.8248455467506605e-32, -3.089124143443417e-18, 2.789011071273485]])
forces =  [[-1.75030060e-10 -1.75030060e-10  1.94354658e-28]
 [ 1.75030060e-10  1.75030060e-10 -1.94363253e-28]
 [ 1.75030060e-10 -1.75030060e-10  1.94767185e-28]
 [-1.75030060e-10  1.75030060e-10 -1.94698430e-28]
 [ 3.81472892e-09 -3.81472892e-09  4.24053584e-27]
 [-3.81472892e-09  3.81472892e-09 -4.24026083e-27]
 [ 3.81472892e-09  3.81472892e-09 -4.24053584e-27]
 [-3.81472892e-09 -3.81472892e-09  4.24026942e-27]]
stress =  [-1.56588850e-10 -1.56588850e-10  9.21469658e-12  5.33507897e-26
  3.77357663e-34  4.89874972e-50]
energy per atom =  -5.395966790861231
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0