element(s):
['Be', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6481']
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.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[3.6481, 0, 0], [0, 3.6481, 0], [0, 0, 3.6481]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:25:25      -31.902211         1.586455
BFGS:    1 15:25:25      -32.004003         1.409796
BFGS:    2 15:25:25      -32.188729         1.063335
BFGS:    3 15:25:25      -32.326078         0.778258
BFGS:    4 15:25:25      -32.425255         0.554039
BFGS:    5 15:25:25      -32.495161         0.387172
BFGS:    6 15:25:25      -32.543974         0.271597
BFGS:    7 15:25:25      -32.578805         0.199279
BFGS:    8 15:25:25      -32.597857         0.047483
BFGS:    9 15:25:25      -32.598940         0.001175
BFGS:   10 15:25:25      -32.598940         0.000010
BFGS:   11 15:25:25      -32.598940         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.190555896950819e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.01404554e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.17033178e-66 3.57766357e-49]
 [0.00000000e+00 5.00000000e-01 2.01404554e-34]
 [0.00000000e+00 4.02809108e-34 5.00000000e-01]]
cellpar =  Cell([[3.8249978085444343, 7.089119969857417e-33, -1.901392892066885e-32], [3.5327274891927143e-32, 3.8249978085444343, -1.2512401994789192e-17], [-1.2752304164594278e-33, -1.2512401994789212e-17, 3.8249978085444343]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.19055590e-10 -3.19055590e-10 -3.19055590e-10 -5.29868668e-26
 -1.50105940e-58  2.53806253e-58]
energy per atom =  -4.074867537174467
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0