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:
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_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 16:20:23 -352.682943 0.567662
BFGS: 1 16:20:24 -352.891711 0.447816
BFGS: 2 16:20:24 -353.196914 0.398028
BFGS: 3 16:20:24 -353.297137 0.380714
BFGS: 4 16:20:24 -353.465863 0.346482
BFGS: 5 16:20:24 -353.541073 0.329005
BFGS: 6 16:20:24 -353.629298 0.307655
BFGS: 7 16:20:24 -353.722003 0.332425
BFGS: 8 16:20:24 -353.807590 0.236104
BFGS: 9 16:20:25 -353.839778 0.206308
BFGS: 10 16:20:25 -353.848071 0.202274
BFGS: 11 16:20:25 -353.853041 0.200071
BFGS: 12 16:20:25 -353.862534 0.192859
BFGS: 13 16:20:25 -353.880330 0.173951
BFGS: 14 16:20:25 -353.900273 0.159570
BFGS: 15 16:20:26 -353.920589 0.187880
BFGS: 16 16:20:26 -353.940708 0.196593
BFGS: 17 16:20:26 -353.959515 0.186618
BFGS: 18 16:20:26 -353.975762 0.159983
BFGS: 19 16:20:26 -353.988156 0.117437
BFGS: 20 16:20:26 -353.995274 0.056698
BFGS: 21 16:20:26 -353.996313 0.016282
BFGS: 22 16:20:26 -353.996393 0.006798
BFGS: 23 16:20:26 -353.996426 0.000540
BFGS: 24 16:20:26 -353.996426 0.000286
BFGS: 25 16:20:26 -353.996426 0.000110
BFGS: 26 16:20:26 -353.996426 0.000035
BFGS: 27 16:20:26 -353.996426 0.000016
BFGS: 28 16:20:26 -353.996426 0.000005
BFGS: 29 16:20:27 -353.996426 0.000001
BFGS: 30 16:20:27 -353.996426 0.000000
BFGS: 31 16:20:27 -353.996426 0.000000
BFGS: 32 16:20:27 -353.996426 0.000000
BFGS: 33 16:20:27 -353.996426 0.000000
Minimization converged after 33 steps.
Maximum force component: 4.7741693228944755e-09 eV/Angstrom
Maximum stress component: 7.268433271354124e-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', '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 = [[2.56587963e-33 2.56790659e-33 2.56790659e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.06694778e-01 1.06694778e-01 1.06694778e-01]
[8.93305222e-01 8.93305222e-01 1.06694778e-01]
[8.93305222e-01 1.06694778e-01 8.93305222e-01]
[1.06694778e-01 8.93305222e-01 8.93305222e-01]
[6.06694778e-01 6.06694778e-01 6.06694778e-01]
[3.93305222e-01 3.93305222e-01 6.06694778e-01]
[3.93305222e-01 6.06694778e-01 3.93305222e-01]
[6.06694778e-01 3.93305222e-01 3.93305222e-01]
[6.75775206e-02 6.75775206e-02 2.87354902e-01]
[9.32422479e-01 9.32422479e-01 2.87354902e-01]
[9.32422479e-01 6.75775206e-02 7.12645098e-01]
[6.75775206e-02 9.32422479e-01 7.12645098e-01]
[2.87354902e-01 6.75775206e-02 6.75775206e-02]
[2.87354902e-01 9.32422479e-01 9.32422479e-01]
[7.12645098e-01 9.32422479e-01 6.75775206e-02]
[7.12645098e-01 6.75775206e-02 9.32422479e-01]
[6.75775206e-02 2.87354902e-01 6.75775206e-02]
[9.32422479e-01 2.87354902e-01 9.32422479e-01]
[6.75775206e-02 7.12645098e-01 9.32422479e-01]
[9.32422479e-01 7.12645098e-01 6.75775206e-02]
[5.67577521e-01 5.67577521e-01 7.87354902e-01]
[4.32422479e-01 4.32422479e-01 7.87354902e-01]
[4.32422479e-01 5.67577521e-01 2.12645098e-01]
[5.67577521e-01 4.32422479e-01 2.12645098e-01]
[7.87354902e-01 5.67577521e-01 5.67577521e-01]
[7.87354902e-01 4.32422479e-01 4.32422479e-01]
[2.12645098e-01 4.32422479e-01 5.67577521e-01]
[2.12645098e-01 5.67577521e-01 4.32422479e-01]
[5.67577521e-01 7.87354902e-01 5.67577521e-01]
[4.32422479e-01 7.87354902e-01 4.32422479e-01]
[5.67577521e-01 2.12645098e-01 4.32422479e-01]
[4.32422479e-01 2.12645098e-01 5.67577521e-01]
[5.17096905e-01 8.66855957e-01 7.34029908e-01]
[4.82903095e-01 1.33144043e-01 7.34029908e-01]
[4.82903095e-01 8.66855957e-01 2.65970092e-01]
[5.17096905e-01 1.33144043e-01 2.65970092e-01]
[7.34029908e-01 5.17096905e-01 8.66855957e-01]
[7.34029908e-01 4.82903095e-01 1.33144043e-01]
[2.65970092e-01 4.82903095e-01 8.66855957e-01]
[2.65970092e-01 5.17096905e-01 1.33144043e-01]
[8.66855957e-01 7.34029908e-01 5.17096905e-01]
[1.33144043e-01 7.34029908e-01 4.82903095e-01]
[8.66855957e-01 2.65970092e-01 4.82903095e-01]
[1.33144043e-01 2.65970092e-01 5.17096905e-01]
[8.66855957e-01 5.17096905e-01 7.34029908e-01]
[1.33144043e-01 4.82903095e-01 7.34029908e-01]
[8.66855957e-01 4.82903095e-01 2.65970092e-01]
[1.33144043e-01 5.17096905e-01 2.65970092e-01]
[5.17096905e-01 7.34029908e-01 8.66855957e-01]
[4.82903095e-01 7.34029908e-01 1.33144043e-01]
[4.82903095e-01 2.65970092e-01 8.66855957e-01]
[5.17096905e-01 2.65970092e-01 1.33144043e-01]
[7.34029908e-01 8.66855957e-01 5.17096905e-01]
[7.34029908e-01 1.33144043e-01 4.82903095e-01]
[2.65970092e-01 8.66855957e-01 4.82903095e-01]
[2.65970092e-01 1.33144043e-01 5.17096905e-01]
[1.70969054e-02 3.66855957e-01 2.34029908e-01]
[9.82903095e-01 6.33144043e-01 2.34029908e-01]
[9.82903095e-01 3.66855957e-01 7.65970092e-01]
[1.70969054e-02 6.33144043e-01 7.65970092e-01]
[2.34029908e-01 1.70969054e-02 3.66855957e-01]
[2.34029908e-01 9.82903095e-01 6.33144043e-01]
[7.65970092e-01 9.82903095e-01 3.66855957e-01]
[7.65970092e-01 1.70969054e-02 6.33144043e-01]
[3.66855957e-01 2.34029908e-01 1.70969054e-02]
[6.33144043e-01 2.34029908e-01 9.82903095e-01]
[3.66855957e-01 7.65970092e-01 9.82903095e-01]
[6.33144043e-01 7.65970092e-01 1.70969054e-02]
[3.66855957e-01 1.70969054e-02 2.34029908e-01]
[6.33144043e-01 9.82903095e-01 2.34029908e-01]
[3.66855957e-01 9.82903095e-01 7.65970092e-01]
[6.33144043e-01 1.70969054e-02 7.65970092e-01]
[1.70969054e-02 2.34029908e-01 3.66855957e-01]
[9.82903095e-01 2.34029908e-01 6.33144043e-01]
[9.82903095e-01 7.65970092e-01 3.66855957e-01]
[1.70969054e-02 7.65970092e-01 6.33144043e-01]
[2.34029908e-01 3.66855957e-01 1.70969054e-02]
[2.34029908e-01 6.33144043e-01 9.82903095e-01]
[7.65970092e-01 3.66855957e-01 9.82903095e-01]
[7.65970092e-01 6.33144043e-01 1.70969054e-02]]
cellpar = Cell([[12.58858533330024, -5.39132621896111e-32, 3.1761050959217557e-32], [5.253983441435672e-32, 12.58858533330024, 1.9036203405341385e-18], [-3.5050744432369113e-32, 1.903620340534339e-18, 12.58858533330024]])
forces = [[-4.13776784e-31 -4.13776784e-31 -4.13776784e-31]
[-4.13776784e-31 -4.13776784e-31 -4.13776784e-31]
[-4.56158832e-09 -4.56158832e-09 -4.56158832e-09]
[ 4.56158832e-09 4.56158832e-09 -4.56158832e-09]
[ 4.56158832e-09 -4.56158832e-09 4.56158832e-09]
[-4.56158832e-09 4.56158832e-09 4.56158832e-09]
[-4.56158832e-09 -4.56158832e-09 -4.56158832e-09]
[ 4.56158832e-09 4.56158832e-09 -4.56158832e-09]
[ 4.56158832e-09 -4.56158832e-09 4.56158832e-09]
[-4.56158832e-09 4.56158832e-09 4.56158832e-09]
[ 4.77416932e-09 4.77416932e-09 1.32207906e-09]
[-4.77416932e-09 -4.77416932e-09 1.32207906e-09]
[-4.77416932e-09 4.77416932e-09 -1.32207906e-09]
[ 4.77416932e-09 -4.77416932e-09 -1.32207906e-09]
[ 1.32207906e-09 4.77416932e-09 4.77416932e-09]
[ 1.32207906e-09 -4.77416932e-09 -4.77416932e-09]
[-1.32207906e-09 -4.77416932e-09 4.77416932e-09]
[-1.32207906e-09 4.77416932e-09 -4.77416932e-09]
[ 4.77416932e-09 1.32207906e-09 4.77416932e-09]
[-4.77416932e-09 1.32207906e-09 -4.77416932e-09]
[ 4.77416932e-09 -1.32207906e-09 -4.77416932e-09]
[-4.77416932e-09 -1.32207906e-09 4.77416932e-09]
[ 4.77416932e-09 4.77416932e-09 1.32207906e-09]
[-4.77416932e-09 -4.77416932e-09 1.32207906e-09]
[-4.77416932e-09 4.77416932e-09 -1.32207906e-09]
[ 4.77416932e-09 -4.77416932e-09 -1.32207906e-09]
[ 1.32207906e-09 4.77416932e-09 4.77416932e-09]
[ 1.32207906e-09 -4.77416932e-09 -4.77416932e-09]
[-1.32207906e-09 -4.77416932e-09 4.77416932e-09]
[-1.32207906e-09 4.77416932e-09 -4.77416932e-09]
[ 4.77416932e-09 1.32207906e-09 4.77416932e-09]
[-4.77416932e-09 1.32207906e-09 -4.77416932e-09]
[ 4.77416932e-09 -1.32207906e-09 -4.77416932e-09]
[-4.77416932e-09 -1.32207906e-09 4.77416932e-09]
[ 6.06091295e-10 2.05069786e-09 -3.53865667e-09]
[-6.06091295e-10 -2.05069786e-09 -3.53865667e-09]
[-6.06091295e-10 2.05069786e-09 3.53865667e-09]
[ 6.06091295e-10 -2.05069786e-09 3.53865667e-09]
[-3.53865667e-09 6.06091295e-10 2.05069786e-09]
[-3.53865667e-09 -6.06091295e-10 -2.05069786e-09]
[ 3.53865667e-09 -6.06091295e-10 2.05069786e-09]
[ 3.53865667e-09 6.06091295e-10 -2.05069786e-09]
[ 2.05069786e-09 -3.53865667e-09 6.06091295e-10]
[-2.05069786e-09 -3.53865667e-09 -6.06091295e-10]
[ 2.05069786e-09 3.53865667e-09 -6.06091295e-10]
[-2.05069786e-09 3.53865667e-09 6.06091295e-10]
[ 2.05069786e-09 6.06091295e-10 -3.53865667e-09]
[-2.05069786e-09 -6.06091295e-10 -3.53865667e-09]
[ 2.05069786e-09 -6.06091295e-10 3.53865667e-09]
[-2.05069786e-09 6.06091295e-10 3.53865667e-09]
[ 6.06091295e-10 -3.53865667e-09 2.05069786e-09]
[-6.06091295e-10 -3.53865667e-09 -2.05069786e-09]
[-6.06091295e-10 3.53865667e-09 2.05069786e-09]
[ 6.06091295e-10 3.53865667e-09 -2.05069786e-09]
[-3.53865667e-09 2.05069786e-09 6.06091295e-10]
[-3.53865667e-09 -2.05069786e-09 -6.06091295e-10]
[ 3.53865667e-09 2.05069786e-09 -6.06091295e-10]
[ 3.53865667e-09 -2.05069786e-09 6.06091295e-10]
[ 6.06091295e-10 2.05069786e-09 -3.53865667e-09]
[-6.06091295e-10 -2.05069786e-09 -3.53865667e-09]
[-6.06091295e-10 2.05069786e-09 3.53865667e-09]
[ 6.06091295e-10 -2.05069786e-09 3.53865667e-09]
[-3.53865667e-09 6.06091295e-10 2.05069786e-09]
[-3.53865667e-09 -6.06091295e-10 -2.05069786e-09]
[ 3.53865667e-09 -6.06091295e-10 2.05069786e-09]
[ 3.53865667e-09 6.06091295e-10 -2.05069786e-09]
[ 2.05069786e-09 -3.53865667e-09 6.06091295e-10]
[-2.05069786e-09 -3.53865667e-09 -6.06091295e-10]
[ 2.05069786e-09 3.53865667e-09 -6.06091295e-10]
[-2.05069786e-09 3.53865667e-09 6.06091295e-10]
[ 2.05069786e-09 6.06091295e-10 -3.53865667e-09]
[-2.05069786e-09 -6.06091295e-10 -3.53865667e-09]
[ 2.05069786e-09 -6.06091295e-10 3.53865667e-09]
[-2.05069786e-09 6.06091295e-10 3.53865667e-09]
[ 6.06091295e-10 -3.53865667e-09 2.05069786e-09]
[-6.06091295e-10 -3.53865667e-09 -2.05069786e-09]
[-6.06091295e-10 3.53865667e-09 2.05069786e-09]
[ 6.06091295e-10 3.53865667e-09 -2.05069786e-09]
[-3.53865667e-09 2.05069786e-09 6.06091295e-10]
[-3.53865667e-09 -2.05069786e-09 -6.06091295e-10]
[ 3.53865667e-09 2.05069786e-09 -6.06091295e-10]
[ 3.53865667e-09 -2.05069786e-09 6.06091295e-10]]
stress = [-7.26843327e-11 -7.26843327e-11 -7.26843327e-11 -3.05302163e-26
-2.07412696e-34 -2.45080084e-50]
energy per atom = -4.31702958810449
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0