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_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005
==== 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 15:37:53 -53.237900 1.381900
BFGS: 1 15:37:53 -53.307817 1.273140
BFGS: 2 15:37:53 -53.453473 0.988917
BFGS: 3 15:37:53 -53.560032 0.705131
BFGS: 4 15:37:54 -53.632540 0.573617
BFGS: 5 15:37:54 -53.676392 0.443722
BFGS: 6 15:37:54 -53.698711 0.337850
BFGS: 7 15:37:54 -53.713994 0.402644
BFGS: 8 15:37:54 -53.741512 0.494712
BFGS: 9 15:37:54 -53.768772 0.528119
BFGS: 10 15:37:54 -53.795458 0.540861
BFGS: 11 15:37:54 -53.821554 0.552836
BFGS: 12 15:37:54 -53.846994 0.568007
BFGS: 13 15:37:54 -53.871809 0.582029
BFGS: 14 15:37:55 -53.896482 0.583829
BFGS: 15 15:37:55 -53.922383 0.553846
BFGS: 16 15:37:55 -53.951826 0.463800
BFGS: 17 15:37:55 -53.983883 0.448621
BFGS: 18 15:37:55 -54.003725 0.389960
BFGS: 19 15:37:55 -54.027023 0.266305
BFGS: 20 15:37:55 -54.043233 0.222569
BFGS: 21 15:37:55 -54.050036 0.149983
BFGS: 22 15:37:55 -54.053682 0.151986
BFGS: 23 15:37:55 -54.055584 0.129903
BFGS: 24 15:37:55 -54.057303 0.156415
BFGS: 25 15:37:56 -54.059903 0.193692
BFGS: 26 15:37:56 -54.064856 0.231696
BFGS: 27 15:37:56 -54.071640 0.237530
BFGS: 28 15:37:56 -54.078698 0.205089
BFGS: 29 15:37:56 -54.084513 0.144383
BFGS: 30 15:37:56 -54.088175 0.058278
BFGS: 31 15:37:56 -54.088777 0.013425
BFGS: 32 15:37:56 -54.088817 0.004179
BFGS: 33 15:37:56 -54.088824 0.000291
BFGS: 34 15:37:56 -54.088824 0.000043
BFGS: 35 15:37:57 -54.088824 0.000004
BFGS: 36 15:37:57 -54.088824 0.000001
BFGS: 37 15:37:57 -54.088824 0.000000
BFGS: 38 15:37:57 -54.088824 0.000000
BFGS: 39 15:37:57 -54.088824 0.000000
BFGS: 40 15:37:57 -54.088824 0.000000
Minimization converged after 40 steps.
Maximum force component: 5.925169089746054e-09 eV/Angstrom
Maximum stress component: 1.1224202905789807e-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 = [[3.00525240e-36 2.91674593e-01 0.00000000e+00]
[2.81980955e-37 7.08325407e-01 0.00000000e+00]
[1.68925056e-36 7.91674593e-01 5.00000000e-01]
[2.40287596e-53 2.08325407e-01 5.00000000e-01]
[5.00000000e-01 2.91674593e-01 5.00000000e-01]
[5.00000000e-01 7.08325407e-01 5.00000000e-01]
[5.00000000e-01 7.91674593e-01 0.00000000e+00]
[5.00000000e-01 2.08325407e-01 0.00000000e+00]
[2.13145460e-01 1.00000000e+00 2.46780336e-36]
[7.86854540e-01 1.00000000e+00 0.00000000e+00]
[2.13145460e-01 5.00000000e-01 5.00000000e-01]
[7.86854540e-01 5.00000000e-01 5.00000000e-01]
[7.13145460e-01 1.00000000e+00 5.00000000e-01]
[2.86854540e-01 1.00000000e+00 5.00000000e-01]
[7.13145460e-01 5.00000000e-01 0.00000000e+00]
[2.86854540e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.447989429704623, 8.434840151744751e-55, 5.814805467761663e-39], [-2.698942300843459e-53, 8.901566493538517, 1.3045116749756534e-16], [3.7076679840820594e-37, 6.658409111483624e-17, 4.645253157825005]])
forces = [[-8.08340906e-63 2.66604452e-09 3.90704962e-26]
[ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26]
[-8.08340906e-63 2.66604452e-09 3.90704962e-26]
[ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26]
[-8.08340906e-63 2.66604452e-09 3.90704962e-26]
[ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26]
[-8.08340906e-63 2.66604452e-09 3.90704962e-26]
[ 8.08340906e-63 -2.66604452e-09 -3.90704962e-26]
[ 5.92516909e-09 9.17363273e-64 6.32411389e-48]
[-5.92516909e-09 -9.17363273e-64 -6.32411389e-48]
[ 5.92516909e-09 9.17363273e-64 6.32411389e-48]
[-5.92516909e-09 -9.17363273e-64 -6.32411389e-48]
[ 5.92516909e-09 9.17363273e-64 6.32411389e-48]
[-5.92516909e-09 -9.17363273e-64 -6.32411389e-48]
[ 5.92516909e-09 9.17363273e-64 6.32411389e-48]
[-5.92516909e-09 -9.17363273e-64 -6.32411389e-48]]
stress = [-3.32601144e-12 5.15721752e-11 1.12242029e-10 -6.07529781e-26
6.77865194e-48 -7.54499478e-64]
energy per atom = -3.3805514996077264
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0