element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:30:16 -367.337338 0.313773
BFGS: 1 16:30:17 -367.369290 0.313878
BFGS: 2 16:30:17 -367.399508 0.309875
BFGS: 3 16:30:17 -367.405723 0.306338
BFGS: 4 16:30:18 -367.445912 0.280299
BFGS: 5 16:30:18 -367.478545 0.254962
BFGS: 6 16:30:18 -367.507206 0.249590
BFGS: 7 16:30:19 -367.533744 0.290171
BFGS: 8 16:30:19 -367.559158 0.312263
BFGS: 9 16:30:19 -367.583835 0.318732
BFGS: 10 16:30:19 -367.607757 0.311652
BFGS: 11 16:30:19 -367.630644 0.292424
BFGS: 12 16:30:19 -367.652030 0.261911
BFGS: 13 16:30:20 -367.671312 0.220485
BFGS: 14 16:30:20 -367.687777 0.167879
BFGS: 15 16:30:20 -367.700610 0.102601
BFGS: 16 16:30:21 -367.708900 0.048078
BFGS: 17 16:30:21 -367.711879 0.045120
BFGS: 18 16:30:22 -367.716099 0.070932
BFGS: 19 16:30:22 -367.721450 0.105510
BFGS: 20 16:30:22 -367.727184 0.107226
BFGS: 21 16:30:23 -367.732936 0.072882
BFGS: 22 16:30:23 -367.737149 0.021828
BFGS: 23 16:30:23 -367.738727 0.007074
BFGS: 24 16:30:23 -367.738974 0.006241
BFGS: 25 16:30:23 -367.738994 0.002582
BFGS: 26 16:30:23 -367.738996 0.001664
BFGS: 27 16:30:24 -367.738998 0.001186
BFGS: 28 16:30:24 -367.739000 0.000520
BFGS: 29 16:30:24 -367.739001 0.000355
BFGS: 30 16:30:24 -367.739001 0.000185
BFGS: 31 16:30:24 -367.739001 0.000172
BFGS: 32 16:30:25 -367.739001 0.000088
BFGS: 33 16:30:25 -367.739001 0.000033
BFGS: 34 16:30:25 -367.739001 0.000019
BFGS: 35 16:30:25 -367.739001 0.000009
BFGS: 36 16:30:25 -367.739001 0.000003
BFGS: 37 16:30:25 -367.739001 0.000000
BFGS: 38 16:30:26 -367.739001 0.000000
BFGS: 39 16:30:26 -367.739001 0.000000
Minimization converged after 39 steps.
Maximum force component: 4.27243372585143e-09 eV/Angstrom
Maximum stress component: 3.3700791916198082e-12 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', '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 = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10861948 0.10861948 0.10861948]
[0.89138052 0.89138052 0.10861948]
[0.89138052 0.10861948 0.89138052]
[0.10861948 0.89138052 0.89138052]
[0.60861948 0.60861948 0.60861948]
[0.39138052 0.39138052 0.60861948]
[0.39138052 0.60861948 0.39138052]
[0.60861948 0.39138052 0.39138052]
[0.06760486 0.06760486 0.29158399]
[0.93239514 0.93239514 0.29158399]
[0.93239514 0.06760486 0.70841601]
[0.06760486 0.93239514 0.70841601]
[0.29158399 0.06760486 0.06760486]
[0.29158399 0.93239514 0.93239514]
[0.70841601 0.93239514 0.06760486]
[0.70841601 0.06760486 0.93239514]
[0.06760486 0.29158399 0.06760486]
[0.93239514 0.29158399 0.93239514]
[0.06760486 0.70841601 0.93239514]
[0.93239514 0.70841601 0.06760486]
[0.56760486 0.56760486 0.79158399]
[0.43239514 0.43239514 0.79158399]
[0.43239514 0.56760486 0.20841601]
[0.56760486 0.43239514 0.20841601]
[0.79158399 0.56760486 0.56760486]
[0.79158399 0.43239514 0.43239514]
[0.20841601 0.43239514 0.56760486]
[0.20841601 0.56760486 0.43239514]
[0.56760486 0.79158399 0.56760486]
[0.43239514 0.79158399 0.43239514]
[0.56760486 0.20841601 0.43239514]
[0.43239514 0.20841601 0.56760486]
[0.52230775 0.86805364 0.73621982]
[0.47769225 0.13194636 0.73621982]
[0.47769225 0.86805364 0.26378018]
[0.52230775 0.13194636 0.26378018]
[0.73621982 0.52230775 0.86805364]
[0.73621982 0.47769225 0.13194636]
[0.26378018 0.47769225 0.86805364]
[0.26378018 0.52230775 0.13194636]
[0.86805364 0.73621982 0.52230775]
[0.13194636 0.73621982 0.47769225]
[0.86805364 0.26378018 0.47769225]
[0.13194636 0.26378018 0.52230775]
[0.86805364 0.52230775 0.73621982]
[0.13194636 0.47769225 0.73621982]
[0.86805364 0.47769225 0.26378018]
[0.13194636 0.52230775 0.26378018]
[0.52230775 0.73621982 0.86805364]
[0.47769225 0.73621982 0.13194636]
[0.47769225 0.26378018 0.86805364]
[0.52230775 0.26378018 0.13194636]
[0.73621982 0.86805364 0.52230775]
[0.73621982 0.13194636 0.47769225]
[0.26378018 0.86805364 0.47769225]
[0.26378018 0.13194636 0.52230775]
[0.02230775 0.36805364 0.23621982]
[0.97769225 0.63194636 0.23621982]
[0.97769225 0.36805364 0.76378018]
[0.02230775 0.63194636 0.76378018]
[0.23621982 0.02230775 0.36805364]
[0.23621982 0.97769225 0.63194636]
[0.76378018 0.97769225 0.36805364]
[0.76378018 0.02230775 0.63194636]
[0.36805364 0.23621982 0.02230775]
[0.63194636 0.23621982 0.97769225]
[0.36805364 0.76378018 0.97769225]
[0.63194636 0.76378018 0.02230775]
[0.36805364 0.02230775 0.23621982]
[0.63194636 0.97769225 0.23621982]
[0.36805364 0.97769225 0.76378018]
[0.63194636 0.02230775 0.76378018]
[0.02230775 0.23621982 0.36805364]
[0.97769225 0.23621982 0.63194636]
[0.97769225 0.76378018 0.36805364]
[0.02230775 0.76378018 0.63194636]
[0.23621982 0.36805364 0.02230775]
[0.23621982 0.63194636 0.97769225]
[0.76378018 0.36805364 0.97769225]
[0.76378018 0.63194636 0.02230775]]
cellpar = Cell([[12.371471478114922, -3.61432421317975e-32, 2.5795867682636527e-32], [1.6823705482696597e-33, 12.371471478114922, -5.799622206773999e-18], [-5.816584124608252e-32, -5.799622206773729e-18, 12.371471478114922]])
forces = [[-1.52490159e-31 -1.52490159e-31 -1.52490159e-31]
[-2.03320212e-31 -2.03320212e-31 -2.03320212e-31]
[ 1.12603512e-09 1.12603512e-09 1.12603512e-09]
[-1.12603512e-09 -1.12603512e-09 1.12603512e-09]
[-1.12603512e-09 1.12603512e-09 -1.12603512e-09]
[ 1.12603512e-09 -1.12603512e-09 -1.12603512e-09]
[ 1.12603512e-09 1.12603512e-09 1.12603512e-09]
[-1.12603512e-09 -1.12603512e-09 1.12603512e-09]
[-1.12603512e-09 1.12603512e-09 -1.12603512e-09]
[ 1.12603512e-09 -1.12603512e-09 -1.12603512e-09]
[-4.27243373e-09 -4.27243373e-09 -2.63739646e-09]
[ 4.27243373e-09 4.27243373e-09 -2.63739646e-09]
[ 4.27243373e-09 -4.27243373e-09 2.63739646e-09]
[-4.27243373e-09 4.27243373e-09 2.63739646e-09]
[-2.63739646e-09 -4.27243373e-09 -4.27243373e-09]
[-2.63739646e-09 4.27243373e-09 4.27243373e-09]
[ 2.63739646e-09 4.27243373e-09 -4.27243373e-09]
[ 2.63739646e-09 -4.27243373e-09 4.27243373e-09]
[-4.27243373e-09 -2.63739646e-09 -4.27243373e-09]
[ 4.27243373e-09 -2.63739646e-09 4.27243373e-09]
[-4.27243373e-09 2.63739646e-09 4.27243373e-09]
[ 4.27243373e-09 2.63739646e-09 -4.27243373e-09]
[-4.27243373e-09 -4.27243373e-09 -2.63739646e-09]
[ 4.27243373e-09 4.27243373e-09 -2.63739646e-09]
[ 4.27243373e-09 -4.27243373e-09 2.63739646e-09]
[-4.27243373e-09 4.27243373e-09 2.63739646e-09]
[-2.63739646e-09 -4.27243373e-09 -4.27243373e-09]
[-2.63739646e-09 4.27243373e-09 4.27243373e-09]
[ 2.63739646e-09 4.27243373e-09 -4.27243373e-09]
[ 2.63739646e-09 -4.27243373e-09 4.27243373e-09]
[-4.27243373e-09 -2.63739646e-09 -4.27243373e-09]
[ 4.27243373e-09 -2.63739646e-09 4.27243373e-09]
[-4.27243373e-09 2.63739646e-09 4.27243373e-09]
[ 4.27243373e-09 2.63739646e-09 -4.27243373e-09]
[-1.37084556e-09 3.00073025e-09 1.50076094e-09]
[ 1.37084556e-09 -3.00073025e-09 1.50076094e-09]
[ 1.37084556e-09 3.00073025e-09 -1.50076094e-09]
[-1.37084556e-09 -3.00073025e-09 -1.50076094e-09]
[ 1.50076094e-09 -1.37084556e-09 3.00073025e-09]
[ 1.50076094e-09 1.37084556e-09 -3.00073025e-09]
[-1.50076094e-09 1.37084556e-09 3.00073025e-09]
[-1.50076094e-09 -1.37084556e-09 -3.00073025e-09]
[ 3.00073025e-09 1.50076094e-09 -1.37084556e-09]
[-3.00073025e-09 1.50076094e-09 1.37084556e-09]
[ 3.00073025e-09 -1.50076094e-09 1.37084556e-09]
[-3.00073025e-09 -1.50076094e-09 -1.37084556e-09]
[ 3.00073025e-09 -1.37084556e-09 1.50076094e-09]
[-3.00073025e-09 1.37084556e-09 1.50076094e-09]
[ 3.00073025e-09 1.37084556e-09 -1.50076094e-09]
[-3.00073025e-09 -1.37084556e-09 -1.50076094e-09]
[-1.37084556e-09 1.50076094e-09 3.00073025e-09]
[ 1.37084556e-09 1.50076094e-09 -3.00073025e-09]
[ 1.37084556e-09 -1.50076094e-09 3.00073025e-09]
[-1.37084556e-09 -1.50076094e-09 -3.00073025e-09]
[ 1.50076094e-09 3.00073025e-09 -1.37084556e-09]
[ 1.50076094e-09 -3.00073025e-09 1.37084556e-09]
[-1.50076094e-09 3.00073025e-09 1.37084556e-09]
[-1.50076094e-09 -3.00073025e-09 -1.37084556e-09]
[-1.37084556e-09 3.00073025e-09 1.50076094e-09]
[ 1.37084556e-09 -3.00073025e-09 1.50076094e-09]
[ 1.37084556e-09 3.00073025e-09 -1.50076094e-09]
[-1.37084556e-09 -3.00073025e-09 -1.50076094e-09]
[ 1.50076094e-09 -1.37084556e-09 3.00073025e-09]
[ 1.50076094e-09 1.37084556e-09 -3.00073025e-09]
[-1.50076094e-09 1.37084556e-09 3.00073025e-09]
[-1.50076094e-09 -1.37084556e-09 -3.00073025e-09]
[ 3.00073025e-09 1.50076094e-09 -1.37084556e-09]
[-3.00073025e-09 1.50076094e-09 1.37084556e-09]
[ 3.00073025e-09 -1.50076094e-09 1.37084556e-09]
[-3.00073025e-09 -1.50076094e-09 -1.37084556e-09]
[ 3.00073025e-09 -1.37084556e-09 1.50076094e-09]
[-3.00073025e-09 1.37084556e-09 1.50076094e-09]
[ 3.00073025e-09 1.37084556e-09 -1.50076094e-09]
[-3.00073025e-09 -1.37084556e-09 -1.50076094e-09]
[-1.37084556e-09 1.50076094e-09 3.00073025e-09]
[ 1.37084556e-09 1.50076094e-09 -3.00073025e-09]
[ 1.37084556e-09 -1.50076094e-09 3.00073025e-09]
[-1.37084556e-09 -1.50076094e-09 -3.00073025e-09]
[ 1.50076094e-09 3.00073025e-09 -1.37084556e-09]
[ 1.50076094e-09 -3.00073025e-09 1.37084556e-09]
[-1.50076094e-09 3.00073025e-09 1.37084556e-09]
[-1.50076094e-09 -3.00073025e-09 -1.37084556e-09]]
stress = [ 3.37007919e-12 3.37007919e-12 3.37007919e-12 -7.15691810e-28
7.07299741e-60 8.94690277e-61]
energy per atom = -4.484621960073218
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0