element(s):
['O']
AFLOW prototype label:
A_oP24_61_3c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569']
model name:
Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O']
representative atom coordinates = [[0.96397784 0.54903628 0.82432575]
[0.85504968 0.66977468 0.88726476]
[0.74875817 0.62965334 0.01577257]]
spacegroup = 61
cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:28 -38.678645 24.586540
BFGS: 1 16:10:28 -45.004062 12.803661
BFGS: 2 16:10:28 -49.276732 6.904191
BFGS: 3 16:10:28 -49.400127 9.825249
BFGS: 4 16:10:28 -49.752809 2.008025
BFGS: 5 16:10:28 -49.920199 1.420832
BFGS: 6 16:10:28 -49.981355 2.588755
BFGS: 7 16:10:28 -50.010232 0.932172
BFGS: 8 16:10:28 -50.053324 0.740411
BFGS: 9 16:10:28 -49.568007 6.089874
BFGS: 10 16:10:29 -50.072647 0.629449
BFGS: 11 16:10:29 -50.086693 0.562854
BFGS: 12 16:10:29 -49.617601 5.767088
BFGS: 13 16:10:29 -50.097286 0.511656
BFGS: 14 16:10:29 -50.105360 0.443510
BFGS: 15 16:10:29 -49.962141 3.133066
BFGS: 16 16:10:29 -50.108394 0.007959
BFGS: 17 16:10:29 -50.108395 0.000785
BFGS: 18 16:10:29 -50.108395 0.000122
BFGS: 19 16:10:29 -50.108395 0.000004
BFGS: 20 16:10:29 -50.108395 0.000000
BFGS: 21 16:10:29 -50.108395 0.000000
BFGS: 22 16:10:29 -50.108395 0.000000
Minimization converged after 22 steps.
Maximum force component: 1.5618151644349498e-09 eV/Angstrom
Maximum stress component: 3.287755669985233e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[0.96861549 0.54556231 0.82093316]
[0.53138451 0.45443769 0.32093316]
[0.03138451 0.04556231 0.67906684]
[0.46861549 0.95443769 0.17906684]
[0.03138451 0.45443769 0.17906684]
[0.46861549 0.54556231 0.67906684]
[0.96861549 0.95443769 0.32093316]
[0.53138451 0.04556231 0.82093316]
[0.85507974 0.67330634 0.88573987]
[0.64492026 0.32669366 0.38573987]
[0.14492026 0.17330634 0.61426013]
[0.35507974 0.82669366 0.11426013]
[0.14492026 0.32669366 0.11426013]
[0.35507974 0.67330634 0.61426013]
[0.85507974 0.82669366 0.38573987]
[0.64492026 0.17330634 0.88573987]
[0.74409046 0.62959565 0.02069004]
[0.75590954 0.37040435 0.52069004]
[0.25590954 0.12959565 0.47930996]
[0.24409046 0.87040435 0.97930996]
[0.25590954 0.37040435 0.97930996]
[0.24409046 0.62959565 0.47930996]
[0.74409046 0.87040435 0.52069004]
[0.75590954 0.12959565 0.02069004]]
cellpar = Cell([[6.9385357121036915, -7.286143784372159e-35, 0.0], [6.921829043433195e-35, 7.597925765903111, 0.0], [0.0, 0.0, 7.831068795552439]])
forces = [[ 1.07674801e-09 3.36079173e-10 -1.42146453e-09]
[-1.07674801e-09 -3.36079173e-10 -1.42146453e-09]
[-1.07674801e-09 3.36079173e-10 1.42146453e-09]
[ 1.07674801e-09 -3.36079173e-10 1.42146453e-09]
[-1.07674801e-09 -3.36079173e-10 1.42146453e-09]
[ 1.07674801e-09 3.36079173e-10 1.42146453e-09]
[ 1.07674801e-09 -3.36079173e-10 -1.42146453e-09]
[-1.07674801e-09 3.36079173e-10 -1.42146453e-09]
[ 2.49653547e-11 -1.56181516e-09 6.54083259e-10]
[-2.49653547e-11 1.56181516e-09 6.54083259e-10]
[-2.49653547e-11 -1.56181516e-09 -6.54083259e-10]
[ 2.49653547e-11 1.56181516e-09 -6.54083259e-10]
[-2.49653547e-11 1.56181516e-09 -6.54083259e-10]
[ 2.49653547e-11 -1.56181516e-09 -6.54083259e-10]
[ 2.49653547e-11 1.56181516e-09 6.54083259e-10]
[-2.49653547e-11 -1.56181516e-09 6.54083259e-10]
[-1.10171428e-09 1.22573740e-09 7.67380381e-10]
[ 1.10171428e-09 -1.22573740e-09 7.67380381e-10]
[ 1.10171428e-09 1.22573740e-09 -7.67380381e-10]
[-1.10171428e-09 -1.22573740e-09 -7.67380381e-10]
[ 1.10171428e-09 -1.22573740e-09 -7.67380381e-10]
[-1.10171428e-09 1.22573740e-09 -7.67380381e-10]
[-1.10171428e-09 -1.22573740e-09 7.67380381e-10]
[ 1.10171428e-09 1.22573740e-09 7.67380381e-10]]
stress = [-3.28775567e-11 1.42092474e-11 -2.96939143e-11 0.00000000e+00
0.00000000e+00 2.39418410e-31]
energy per atom = -2.0878497873557866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0