element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
SW_StillingerWeber_1985_Si__MO_405512056662_006
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 16:01:02 -57.676013 7.407113
BFGS: 1 16:01:02 -58.671248 6.921598
BFGS: 2 16:01:02 -59.623616 6.435022
BFGS: 3 16:01:02 -60.524577 5.947804
BFGS: 4 16:01:02 -61.363235 5.461120
BFGS: 5 16:01:02 -62.127749 4.977030
BFGS: 6 16:01:02 -62.807416 4.498434
BFGS: 7 16:01:02 -63.394949 4.028803
BFGS: 8 16:01:02 -63.888170 3.571718
BFGS: 9 16:01:02 -64.290470 3.130381
BFGS: 10 16:01:02 -64.609933 2.707249
BFGS: 11 16:01:02 -64.857588 2.303904
BFGS: 12 16:01:02 -65.045503 1.921129
BFGS: 13 16:01:02 -65.185269 1.559142
BFGS: 14 16:01:02 -65.287092 1.217882
BFGS: 15 16:01:02 -65.359464 0.897349
BFGS: 16 16:01:02 -65.409246 0.598061
BFGS: 17 16:01:02 -65.442045 0.509575
BFGS: 18 16:01:02 -65.462937 0.503865
BFGS: 19 16:01:02 -65.474533 0.445973
BFGS: 20 16:01:02 -65.486406 0.344827
BFGS: 21 16:01:02 -65.494229 0.247049
BFGS: 22 16:01:02 -65.500486 0.157854
BFGS: 23 16:01:02 -65.507947 0.175402
BFGS: 24 16:01:02 -65.515701 0.202937
BFGS: 25 16:01:02 -65.519908 0.144605
BFGS: 26 16:01:02 -65.521194 0.082544
BFGS: 27 16:01:02 -65.521558 0.088857
BFGS: 28 16:01:02 -65.522344 0.119027
BFGS: 29 16:01:02 -65.523981 0.147860
BFGS: 30 16:01:02 -65.526708 0.150351
BFGS: 31 16:01:02 -65.529401 0.098726
BFGS: 32 16:01:02 -65.530545 0.033594
BFGS: 33 16:01:02 -65.530719 0.005864
BFGS: 34 16:01:02 -65.530730 0.001428
BFGS: 35 16:01:02 -65.530731 0.000559
BFGS: 36 16:01:02 -65.530731 0.000155
BFGS: 37 16:01:02 -65.530731 0.000013
BFGS: 38 16:01:02 -65.530731 0.000002
BFGS: 39 16:01:02 -65.530731 0.000000
BFGS: 40 16:01:02 -65.530731 0.000000
BFGS: 41 16:01:02 -65.530731 0.000000
Minimization converged after 41 steps.
Maximum force component: 3.499532711141382e-09 eV/Angstrom
Maximum stress component: 3.32543879592443e-10 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']
basis = [[0.00000000e+00 2.94400438e-01 0.00000000e+00]
[1.77802704e-36 7.05599562e-01 7.55098335e-33]
[0.00000000e+00 7.94400438e-01 5.00000000e-01]
[1.78675141e-36 2.05599562e-01 5.00000000e-01]
[5.00000000e-01 2.94400438e-01 5.00000000e-01]
[5.00000000e-01 7.05599562e-01 5.00000000e-01]
[5.00000000e-01 7.94400438e-01 0.00000000e+00]
[5.00000000e-01 2.05599562e-01 0.00000000e+00]
[2.11926476e-01 1.00000000e+00 0.00000000e+00]
[7.88073524e-01 1.00000000e+00 2.13517529e-37]
[2.11926476e-01 5.00000000e-01 5.00000000e-01]
[7.88073524e-01 5.00000000e-01 5.00000000e-01]
[7.11926476e-01 1.00000000e+00 5.00000000e-01]
[2.88073524e-01 1.00000000e+00 5.00000000e-01]
[7.11926476e-01 5.00000000e-01 0.00000000e+00]
[2.88073524e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.7509472290701895, 2.540145596093035e-53, 2.5707233835640272e-37], [-1.5974559223496763e-53, 9.599573944158953, 7.160829451925783e-17], [-1.6614851552509298e-37, 3.740376011058167e-17, 4.897091306794414]])
forces = [[ 5.82353893e-63 -3.49953271e-09 -2.61048637e-26]
[-5.82353893e-63 3.49953271e-09 2.61048637e-26]
[ 5.82353893e-63 -3.49953271e-09 -2.61048637e-26]
[-5.82353893e-63 3.49953271e-09 2.61048637e-26]
[ 5.82353893e-63 -3.49953271e-09 -2.61048637e-26]
[-5.82353893e-63 3.49953271e-09 2.61048637e-26]
[ 5.82353893e-63 -3.49953271e-09 -2.61048637e-26]
[-5.82353893e-63 3.49953271e-09 2.61048637e-26]
[ 2.35290750e-09 1.03925969e-62 1.05177010e-46]
[-2.35290750e-09 -1.03925969e-62 -1.05177010e-46]
[ 2.35290750e-09 1.03925969e-62 1.05177010e-46]
[-2.35290750e-09 -1.03925969e-62 -1.05177010e-46]
[ 2.35290750e-09 1.03925969e-62 1.05177010e-46]
[-2.35290750e-09 -1.03925969e-62 -1.05177010e-46]
[ 2.35290750e-09 1.03925969e-62 1.05177010e-46]
[-2.35290750e-09 -1.03925969e-62 -1.05177010e-46]]
stress = [-6.04932257e-11 -6.20274997e-11 3.32543880e-10 3.64157958e-88
2.18833033e-34 1.86932126e-64]
energy per atom = -4.0956706628321236
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0