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 14:59:47      -42.605152         1.090853
BFGS:    1 14:59:47      -42.662569         1.020687
BFGS:    2 14:59:47      -42.822857         0.787069
BFGS:    3 14:59:47      -42.948496         0.567506
BFGS:    4 14:59:47      -43.047848         0.394686
BFGS:    5 14:59:47      -43.122375         0.202110
BFGS:    6 14:59:47      -43.157231         0.133274
BFGS:    7 14:59:47      -43.159583         0.077150
BFGS:    8 14:59:47      -43.160367         0.081583
BFGS:    9 14:59:47      -43.164864         0.082227
BFGS:   10 14:59:47      -43.116179         3.230340
BFGS:   11 14:59:47      -43.167248         0.035475
BFGS:   12 14:59:47      -43.167370         0.048708
BFGS:   13 14:59:47      -43.167449         0.058520
BFGS:   14 14:59:47      -43.167521         0.066569
BFGS:   15 14:59:47      -43.167557         0.058104
BFGS:   16 14:59:47      -43.167614         0.042249
BFGS:   17 14:59:47      -43.167419         0.233850
BFGS:   18 14:59:47      -43.167652         0.024714
BFGS:   19 14:59:47      -43.167663         0.018366
BFGS:   20 14:59:47      -43.167718         0.008392
BFGS:   21 14:59:47      -43.167730         0.005145
BFGS:   22 14:59:47      -43.167734         0.000936
BFGS:   23 14:59:47      -43.167734         0.000133
BFGS:   24 14:59:47      -43.167734         0.000008
BFGS:   25 14:59:47      -43.167734         0.000001
BFGS:   26 14:59:47      -43.167734         0.000000
BFGS:   27 14:59:47      -43.167734         0.000000
Minimization converged after 27 steps.
Maximum force component: 3.815151371905358e-09 eV/Angstrom
Maximum stress component: 1.566106664131727e-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 9.66759132e-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 7.38880194e-33]
 [6.70439360e-01 6.70439360e-01 5.00000000e-01]
 [3.29560640e-01 3.29560640e-01 5.00000000e-01]]
cellpar =  Cell([[4.77043942689061, -3.1068853897730786e-35, -2.0105251288439298e-32], [-1.837257361644859e-35, 4.770439426890608, -8.264686587044473e-18], [1.6825654936500994e-32, -4.8074067986466805e-18, 2.7890110712734852]])
forces =  [[-1.75061632e-10 -1.75061632e-10  3.03428127e-28]
 [ 1.75061632e-10  1.75061632e-10 -3.03428127e-28]
 [ 1.75061632e-10 -1.75061632e-10  3.03410938e-28]
 [-1.75061632e-10  1.75061632e-10 -3.03410938e-28]
 [ 3.81515137e-09 -3.81515137e-09  6.60960125e-27]
 [-3.81515137e-09  3.81515137e-09 -6.60964637e-27]
 [ 3.81515137e-09  3.81515137e-09 -6.60953249e-27]
 [-3.81515137e-09 -3.81515137e-09  6.60961844e-27]]
stress =  [-1.56610666e-10 -1.56610666e-10  9.21539626e-12 -4.26329369e-27
 -1.48228536e-32 -1.24072363e-48]
energy per atom =  -5.395966790861232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0