element(s):
['O']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399']
Parameter values for parameter set 1:
['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.09721958 0.         0.15969399]]
spacegroup =  12
cell =  [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:38:26      -10.292788         1.266664
BFGS:    1 09:38:26      -10.312738         0.854215
BFGS:    2 09:38:26      -10.325051         0.064655
BFGS:    3 09:38:26      -10.325127         0.002963
BFGS:    4 09:38:26      -10.325127         0.000011
BFGS:    5 09:38:26      -10.325127         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.8720291549494074e-09 eV/Angstrom
Maximum stress component: 5.0798390094353775e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[9.54319317e-02 0.00000000e+00 1.56757583e-01]
 [9.04568068e-01 5.61886300e-36 8.43242417e-01]
 [5.95431932e-01 5.00000000e-01 1.56757583e-01]
 [4.04568068e-01 5.00000000e-01 8.43242417e-01]]
cellpar =  Cell([[6.133175105151861, 0.0, 0.0005202885511289437], [0.0, 3.7676, 0.0], [-3.9180060281368303, 0.0, 3.849582916222667]])
forces =  [[ 8.95846081e-11  0.00000000e+00 -1.87202915e-09]
 [-8.95846081e-11  0.00000000e+00  1.87202915e-09]
 [ 8.95846081e-11  0.00000000e+00 -1.87202915e-09]
 [-8.95846081e-11  0.00000000e+00  1.87202915e-09]]
stress =  [ 1.16328096e-13  1.85725586e-42  5.07983901e-11  9.71316671e-27
 -2.43110464e-12 -4.64851832e-28]
energy per atom =  -2.581281707946278
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.18473196 0.         0.08877069]]
spacegroup =  12
cell =  [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:38:27      -10.292557         1.270934
BFGS:    1 09:38:27      -10.312666         0.856774
BFGS:    2 09:38:27      -10.325050         0.065080
BFGS:    3 09:38:27      -10.325127         0.002991
BFGS:    4 09:38:27      -10.325127         0.000011
BFGS:    5 09:38:27      -10.325127         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.7449052044294625e-09 eV/Angstrom
Maximum stress component: 6.949422054576171e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[1.81322959e-01 3.00926554e-36 8.71325333e-02]
 [8.18677041e-01 0.00000000e+00 9.12867467e-01]
 [6.81322959e-01 5.00000000e-01 8.71325333e-02]
 [3.18677041e-01 5.00000000e-01 9.12867467e-01]]
cellpar =  Cell([[4.807325100734709, 0.0, -0.0032713428881795932], [0.0, 3.9311, 0.0], [-3.7101455721614984, 0.0, 2.917029565382262]])
forces =  [[-1.74490520e-09  0.00000000e+00 -8.06813572e-10]
 [ 1.74490520e-09  0.00000000e+00  8.06813572e-10]
 [-1.74490520e-09  0.00000000e+00 -8.06813572e-10]
 [ 1.74490520e-09  0.00000000e+00  8.06813572e-10]]
stress =  [6.94942205e-11 0.00000000e+00 1.48577741e-11 0.00000000e+00
 3.21329689e-11 0.00000000e+00]
energy per atom =  -2.5812817079462924
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1