element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 17:35:47 -209.623938 0.307449
BFGS: 1 17:35:47 -209.628405 0.303687
BFGS: 2 17:35:47 -209.669906 0.261283
BFGS: 3 17:35:47 -209.699050 0.219190
BFGS: 4 17:35:47 -209.720758 0.177698
BFGS: 5 17:35:47 -209.738765 0.171610
BFGS: 6 17:35:47 -209.755439 0.180724
BFGS: 7 17:35:47 -209.771830 0.171883
BFGS: 8 17:35:48 -209.787849 0.142116
BFGS: 9 17:35:48 -209.801879 0.081326
BFGS: 10 17:35:48 -209.807073 0.029366
BFGS: 11 17:35:49 -209.808384 0.017960
BFGS: 12 17:35:49 -209.808676 0.007075
BFGS: 13 17:35:49 -209.808699 0.003343
BFGS: 14 17:35:49 -209.808707 0.001121
BFGS: 15 17:35:49 -209.808708 0.000368
BFGS: 16 17:35:49 -209.808709 0.000207
BFGS: 17 17:35:49 -209.808709 0.000095
BFGS: 18 17:35:49 -209.808709 0.000022
BFGS: 19 17:35:50 -209.808709 0.000004
BFGS: 20 17:35:50 -209.808709 0.000001
BFGS: 21 17:35:50 -209.808709 0.000000
BFGS: 22 17:35:51 -209.808709 0.000000
Minimization converged after 22 steps.
Maximum force component: 4.3856828007190134e-10 eV/Angstrom
Maximum stress component: 2.28379060452986e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[1.57516243e-36 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[6.83627784e-01 6.83627784e-01 6.83627784e-01]
[3.16372216e-01 3.16372216e-01 6.83627784e-01]
[3.16372216e-01 6.83627784e-01 3.16372216e-01]
[6.83627784e-01 3.16372216e-01 3.16372216e-01]
[1.83627784e-01 1.83627784e-01 8.16372216e-01]
[8.16372216e-01 8.16372216e-01 8.16372216e-01]
[1.83627784e-01 8.16372216e-01 1.83627784e-01]
[8.16372216e-01 1.83627784e-01 1.83627784e-01]
[3.16372216e-01 3.16372216e-01 3.16372216e-01]
[6.83627784e-01 6.83627784e-01 3.16372216e-01]
[6.83627784e-01 3.16372216e-01 6.83627784e-01]
[3.16372216e-01 6.83627784e-01 6.83627784e-01]
[8.16372216e-01 8.16372216e-01 1.83627784e-01]
[1.83627784e-01 1.83627784e-01 1.83627784e-01]
[8.16372216e-01 1.83627784e-01 8.16372216e-01]
[1.83627784e-01 8.16372216e-01 8.16372216e-01]
[1.15715901e-36 3.07933717e-01 1.17031967e-01]
[1.99862912e-37 6.92066283e-01 1.17031967e-01]
[2.43274866e-37 3.07933717e-01 8.82968033e-01]
[0.00000000e+00 6.92066283e-01 8.82968033e-01]
[1.17031967e-01 4.27393582e-35 3.07933717e-01]
[1.17031967e-01 1.04473987e-34 6.92066283e-01]
[8.82968033e-01 3.32417231e-35 3.07933717e-01]
[8.82968033e-01 1.13971622e-34 6.92066283e-01]
[3.07933717e-01 1.17031967e-01 7.12322637e-36]
[6.92066283e-01 1.17031967e-01 0.00000000e+00]
[3.07933717e-01 8.82968033e-01 0.00000000e+00]
[6.92066283e-01 8.82968033e-01 0.00000000e+00]
[8.07933717e-01 5.00000000e-01 3.82968033e-01]
[1.92066283e-01 5.00000000e-01 3.82968033e-01]
[8.07933717e-01 5.00000000e-01 6.17031967e-01]
[1.92066283e-01 5.00000000e-01 6.17031967e-01]
[5.00000000e-01 6.17031967e-01 1.92066283e-01]
[5.00000000e-01 6.17031967e-01 8.07933717e-01]
[5.00000000e-01 3.82968033e-01 1.92066283e-01]
[5.00000000e-01 3.82968033e-01 8.07933717e-01]
[6.17031967e-01 8.07933717e-01 5.00000000e-01]
[6.17031967e-01 1.92066283e-01 5.00000000e-01]
[3.82968033e-01 8.07933717e-01 5.00000000e-01]
[3.82968033e-01 1.92066283e-01 5.00000000e-01]]
cellpar = Cell([[10.138997296734935, 4.9980457542130644e-34, -7.604012802131791e-33], [1.179392620385821e-31, 10.138997296734935, -7.215978848830461e-19], [-1.0867122645464129e-32, -7.215978848830083e-19, 10.138997296734935]])
forces = [[-4.16575968e-31 -2.05352234e-65 3.12422314e-64]
[ 3.33260774e-31 1.64281787e-65 -2.49937851e-64]
[-3.87656971e-63 -3.33260774e-31 2.37183484e-50]
[ 3.75542691e-63 3.22846375e-31 -2.29771500e-50]
[-2.08287984e-32 2.66831419e-50 -3.74918371e-31]
[ 2.08287984e-32 -2.37183484e-50 3.33260774e-31]
[-4.38568280e-10 -4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 -4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 -4.38568280e-10 4.38568280e-10]
[ 4.38568280e-10 4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 -4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 -4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 -4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 4.38568280e-10 -4.38568280e-10]
[-4.38568280e-10 -4.38568280e-10 -4.38568280e-10]
[ 4.38568280e-10 -4.38568280e-10 4.38568280e-10]
[-4.38568280e-10 4.38568280e-10 4.38568280e-10]
[ 2.08287984e-32 4.47577484e-11 4.20758708e-10]
[ 2.08287984e-32 -4.47577484e-11 4.20758708e-10]
[-6.24863952e-32 4.47577484e-11 -4.20758708e-10]
[-4.16575968e-32 -4.47577484e-11 -4.20758708e-10]
[ 4.20758708e-10 -3.10211781e-30 4.47577484e-11]
[ 4.20758708e-10 3.20626180e-30 -4.47577484e-11]
[-4.20758708e-10 -3.29478419e-30 4.47577484e-11]
[-4.20758708e-10 3.16785870e-30 -4.47577484e-11]
[ 4.47577484e-11 4.20758708e-10 -2.98831369e-29]
[-4.47577484e-11 4.20758708e-10 -2.99300017e-29]
[ 4.47577484e-11 -4.20758708e-10 2.98518937e-29]
[-4.47577484e-11 -4.20758708e-10 2.99039657e-29]
[ 4.47577484e-11 2.99664521e-29 -4.20758708e-10]
[-4.47577484e-11 2.99872809e-29 -4.20758708e-10]
[ 4.47577484e-11 -2.99872809e-29 4.20758708e-10]
[-4.47577484e-11 -2.99872809e-29 4.20758708e-10]
[-6.24863952e-32 4.20758708e-10 -4.47577484e-11]
[-4.16575968e-32 4.20758708e-10 4.47577484e-11]
[ 5.20719960e-32 -4.20758708e-10 -4.47577484e-11]
[ 1.24972790e-31 -4.20758708e-10 4.47577484e-11]
[ 4.20758708e-10 4.47577484e-11 -3.14377541e-30]
[ 4.20758708e-10 -4.47577484e-11 3.10211781e-30]
[-4.20758708e-10 4.47577484e-11 -3.10211781e-30]
[-4.20758708e-10 -4.47577484e-11 3.18543300e-30]]
stress = [ 2.28379060e-11 2.28379060e-11 2.28379060e-11 -1.10570399e-27
-2.39806219e-34 1.40868931e-50]
energy per atom = -4.561058883918037
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0