element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP18_179_ab_b
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.31606908 0. 0. ]
[0.61199005 0.2239801 0.75 ]
[0.23298748 0.46597496 0.75 ]]
spacegroup = 179
cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]]
=========================================
Step Time Energy fmax
BFGS: 0 15:07:09 -137.061433 0.4885
BFGS: 1 15:07:09 -137.083859 0.3085
BFGS: 2 15:07:09 -137.106501 0.2455
BFGS: 3 15:07:09 -137.115871 0.1893
BFGS: 4 15:07:09 -137.120869 0.1259
BFGS: 5 15:07:09 -137.122559 0.1148
BFGS: 6 15:07:09 -137.124716 0.1040
BFGS: 7 15:07:09 -137.126477 0.0972
BFGS: 8 15:07:09 -137.127590 0.0503
BFGS: 9 15:07:09 -137.128139 0.0502
BFGS: 10 15:07:09 -137.128646 0.0454
BFGS: 11 15:07:09 -137.129108 0.0511
BFGS: 12 15:07:09 -137.129341 0.0344
BFGS: 13 15:07:09 -137.129410 0.0360
BFGS: 14 15:07:09 -137.129452 0.0362
BFGS: 15 15:07:09 -137.129545 0.0348
BFGS: 16 15:07:09 -137.129721 0.0447
BFGS: 17 15:07:09 -137.129975 0.0501
BFGS: 18 15:07:09 -137.130164 0.0312
BFGS: 19 15:07:09 -137.130221 0.0082
BFGS: 20 15:07:09 -137.130226 0.0005
BFGS: 21 15:07:09 -137.130226 0.0000
BFGS: 22 15:07:09 -137.130226 0.0000
BFGS: 23 15:07:09 -137.130226 0.0000
BFGS: 24 15:07:09 -137.130226 0.0000
Minimization converged after 24 steps.
Maximum force component: 5.209766948096923e-09 eV/Angstrom
Maximum stress component: 7.291635321559178e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.19633880e-01 7.76970467e-33 0.00000000e+00]
[1.00000000e+00 3.19633880e-01 6.66666667e-01]
[6.80366120e-01 6.80366120e-01 3.33333333e-01]
[6.80366120e-01 9.72159276e-33 5.00000000e-01]
[1.00000000e+00 6.80366120e-01 1.66666667e-01]
[3.19633880e-01 3.19633880e-01 8.33333333e-01]
[6.12949494e-01 2.25898988e-01 7.50000000e-01]
[7.74101012e-01 3.87050506e-01 4.16666667e-01]
[6.12949494e-01 3.87050506e-01 8.33333333e-02]
[3.87050506e-01 7.74101012e-01 2.50000000e-01]
[2.25898988e-01 6.12949494e-01 9.16666667e-01]
[3.87050506e-01 6.12949494e-01 5.83333333e-01]
[2.33424141e-01 4.66848281e-01 7.50000000e-01]
[5.33151719e-01 7.66575859e-01 4.16666667e-01]
[2.33424141e-01 7.66575859e-01 8.33333333e-02]
[7.66575859e-01 5.33151719e-01 2.50000000e-01]
[4.66848281e-01 2.33424141e-01 9.16666667e-01]
[7.66575859e-01 2.33424141e-01 5.83333333e-01]]
cellpar = Cell([[7.320166927011668, -1.1375323029681434e-18, 1.0255549928097752e-37], [-3.660083463505834, 6.339450518734773, -2.4660389617514896e-38], [-1.2304577030304236e-37, 4.038560501030951e-37, 7.057798476008122]])
forces = [[ 5.20976695e-09 -8.09790757e-28 4.63968441e-31]
[-2.60488347e-09 4.51179052e-09 -1.75508133e-47]
[-2.60488347e-09 -4.51179052e-09 4.63968441e-31]
[-5.20976695e-09 8.12916347e-28 1.15992110e-31]
[ 2.60488347e-09 -4.51179052e-09 4.63968441e-31]
[ 2.60488347e-09 4.51179052e-09 3.47976331e-31]
[ 5.96672050e-26 -1.39798354e-09 4.63968441e-31]
[ 1.21068926e-09 6.98991772e-10 9.27936882e-31]
[-1.21068926e-09 6.98991772e-10 9.27936882e-31]
[ 4.37303716e-26 1.39798354e-09 4.63968441e-31]
[-1.21068926e-09 -6.98991772e-10 9.85932938e-31]
[ 1.21068926e-09 -6.98991772e-10 2.31984221e-31]
[-1.59476421e-25 2.09881062e-09 8.81224606e-48]
[-1.81762331e-09 -1.04940531e-09 -2.98710159e-47]
[ 1.81762331e-09 -1.04940531e-09 1.15992110e-31]
[ 1.59476421e-25 -2.09881062e-09 4.63968441e-31]
[ 1.81762331e-09 1.04940531e-09 -9.27936882e-31]
[-1.81762331e-09 1.04940531e-09 -2.10587698e-47]]
stress = [ 5.89804182e-11 5.89804182e-11 7.29163532e-11 2.45457078e-48
2.13216172e-48 -2.79995969e-27]
energy per atom = -7.618345896935305
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0