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:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== 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 17:00:29 -64.898191 3.957934
BFGS: 1 17:00:29 -65.453791 3.498157
BFGS: 2 17:00:29 -66.004581 3.547403
BFGS: 3 17:00:29 -66.456950 3.466385
BFGS: 4 17:00:30 -66.809869 3.260223
BFGS: 5 17:00:31 -67.080511 2.981946
BFGS: 6 17:00:32 -67.294781 2.681805
BFGS: 7 17:00:33 -67.472049 2.384683
BFGS: 8 17:00:34 -67.623467 2.098862
BFGS: 9 17:00:34 -67.755346 1.826251
BFGS: 10 17:00:35 -67.871381 1.566838
BFGS: 11 17:00:36 -67.973714 1.320037
BFGS: 12 17:00:37 -68.063512 1.085030
BFGS: 13 17:00:38 -68.141360 0.860870
BFGS: 14 17:00:38 -68.207516 0.646523
BFGS: 15 17:00:39 -68.262077 0.440892
BFGS: 16 17:00:39 -68.305081 0.317350
BFGS: 17 17:00:39 -68.336253 0.253237
BFGS: 18 17:00:39 -68.353063 0.194593
BFGS: 19 17:00:40 -68.356330 0.245691
BFGS: 20 17:00:40 -68.360109 0.258734
BFGS: 21 17:00:40 -68.364422 0.209248
BFGS: 22 17:00:40 -68.368146 0.175695
BFGS: 23 17:00:40 -68.372276 0.158872
BFGS: 24 17:00:40 -68.375114 0.119900
BFGS: 25 17:00:41 -68.377096 0.062949
BFGS: 26 17:00:41 -68.378241 0.049544
BFGS: 27 17:00:41 -68.378626 0.050182
BFGS: 28 17:00:41 -68.378722 0.049945
BFGS: 29 17:00:41 -68.378802 0.047092
BFGS: 30 17:00:41 -68.378952 0.037280
BFGS: 31 17:00:41 -68.379131 0.028750
BFGS: 32 17:00:41 -68.379242 0.016191
BFGS: 33 17:00:41 -68.379267 0.003971
BFGS: 34 17:00:41 -68.379269 0.000421
BFGS: 35 17:00:42 -68.379269 0.000044
BFGS: 36 17:00:42 -68.379269 0.000008
BFGS: 37 17:00:42 -68.379269 0.000001
BFGS: 38 17:00:42 -68.379269 0.000000
BFGS: 39 17:00:42 -68.379269 0.000000
Minimization converged after 39 steps.
Maximum force component: 5.892909353793617e-09 eV/Angstrom
Maximum stress component: 3.497695332961844e-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 2.82203360e-01 0.00000000e+00]
[0.00000000e+00 7.17796640e-01 0.00000000e+00]
[0.00000000e+00 7.82203360e-01 5.00000000e-01]
[1.06824661e-54 2.17796640e-01 5.00000000e-01]
[5.00000000e-01 2.82203360e-01 5.00000000e-01]
[5.00000000e-01 7.17796640e-01 5.00000000e-01]
[5.00000000e-01 7.82203360e-01 4.78640262e-33]
[5.00000000e-01 2.17796640e-01 4.78640262e-33]
[2.28226928e-01 1.00000000e+00 1.32243114e-38]
[7.71773072e-01 1.00000000e+00 7.93458687e-38]
[2.28226928e-01 5.00000000e-01 5.00000000e-01]
[7.71773072e-01 5.00000000e-01 5.00000000e-01]
[7.28226928e-01 1.00000000e+00 5.00000000e-01]
[2.71773072e-01 1.00000000e+00 5.00000000e-01]
[7.28226928e-01 5.00000000e-01 0.00000000e+00]
[2.71773072e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.4434890457929175, -1.6196700202936466e-53, -2.205436819582443e-37], [-2.6699166271656345e-53, 9.767471100893031, 1.527013987314404e-16], [-3.49358446049671e-37, 7.895317901035382e-17, 5.150403182837184]])
forces = [[-1.51296114e-62 5.53493092e-09 8.65312735e-26]
[ 1.51296102e-62 -5.53493092e-09 -8.65312557e-26]
[-1.51296134e-62 5.53493092e-09 8.65313033e-26]
[ 1.51296121e-62 -5.53493092e-09 -8.65312834e-26]
[-1.51296108e-62 5.53493092e-09 8.65312636e-26]
[ 1.51296108e-62 -5.53493092e-09 -8.65312636e-26]
[-1.51296118e-62 5.53493092e-09 8.65312795e-26]
[ 1.36289121e-32 -5.53493092e-09 -8.65312636e-26]
[ 5.89290935e-09 -1.75339172e-62 -2.38752005e-46]
[-5.89290935e-09 2.43293267e-49 1.58709051e-32]
[ 5.89290935e-09 6.08233167e-50 3.96772629e-33]
[-5.89290935e-09 -3.04116583e-50 -1.98386314e-33]
[ 5.89290935e-09 -1.75339172e-62 -2.38752005e-46]
[-5.89290935e-09 3.04116583e-50 1.98386314e-33]
[ 5.89290935e-09 2.12881608e-49 1.38870420e-32]
[-5.89290935e-09 6.08233167e-50 3.96772629e-33]]
stress = [-3.49769533e-10 8.09294650e-11 -1.22249506e-10 5.34986109e-26
2.74777961e-35 1.27546132e-51]
energy per atom = -4.273704326325932
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0