element(s):
['Si']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 16:43:58 -103.828697 0.708115
BFGS: 1 16:43:58 -103.965363 0.620969
BFGS: 2 16:43:58 -104.394595 0.571416
BFGS: 3 16:43:58 -104.564430 0.798898
BFGS: 4 16:43:58 -104.835068 0.899741
BFGS: 5 16:43:58 -105.066172 0.777369
BFGS: 6 16:43:58 -105.281547 0.542972
BFGS: 7 16:43:58 -105.358835 0.388329
BFGS: 8 16:43:58 -105.381703 0.332865
BFGS: 9 16:43:58 -105.426751 0.247124
BFGS: 10 16:43:58 -105.483218 0.235850
BFGS: 11 16:43:58 -105.561557 0.372706
BFGS: 12 16:43:58 -105.683996 0.537603
BFGS: 13 16:43:58 -105.864619 0.739139
BFGS: 14 16:43:58 -106.133822 1.030631
BFGS: 15 16:43:58 -106.479927 1.164585
BFGS: 16 16:43:58 -106.853240 1.163908
BFGS: 17 16:43:58 -107.142956 0.683170
BFGS: 18 16:43:59 -107.356654 0.327044
BFGS: 19 16:43:59 -107.390988 0.369892
BFGS: 20 16:43:59 -107.409595 0.399974
BFGS: 21 16:43:59 -107.424997 0.414384
BFGS: 22 16:43:59 -107.447470 0.412880
BFGS: 23 16:43:59 -107.469844 0.384849
BFGS: 24 16:43:59 -107.493444 0.338475
BFGS: 25 16:43:59 -107.517196 0.288162
BFGS: 26 16:43:59 -107.540907 0.237378
BFGS: 27 16:43:59 -107.563445 0.209590
BFGS: 28 16:43:59 -107.583454 0.174201
BFGS: 29 16:43:59 -107.596954 0.161747
BFGS: 30 16:43:59 -107.600144 0.177037
BFGS: 31 16:43:59 -107.603959 0.144673
BFGS: 32 16:43:59 -107.604653 0.147079
BFGS: 33 16:43:59 -107.605226 0.135474
BFGS: 34 16:43:59 -107.606600 0.098606
BFGS: 35 16:43:59 -107.608026 0.066241
BFGS: 36 16:43:59 -107.610925 0.077603
BFGS: 37 16:43:59 -107.612961 0.052869
BFGS: 38 16:43:59 -107.613680 0.015193
BFGS: 39 16:43:59 -107.613757 0.002697
BFGS: 40 16:43:59 -107.613759 0.000142
BFGS: 41 16:43:59 -107.613759 0.000007
BFGS: 42 16:43:59 -107.613759 0.000000
BFGS: 43 16:43:59 -107.613759 0.000000
Minimization converged after 43 steps.
Maximum force component: 4.751760806070088e-09 eV/Angstrom
Maximum stress component: 2.715309847331571e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0.19727115]
[0.66666667 0.33333333 0.53060448]
[0.33333333 0.66666667 0.86393781]
[1. 1. 0.80272885]
[0.66666667 0.33333333 0.13606219]
[0.33333333 0.66666667 0.46939552]
[0.73242372 0.76757628 0.26757628]
[0.23242372 0.96484743 0.26757628]
[0.03515257 0.26757628 0.26757628]
[0.39909038 0.10090962 0.60090962]
[0.89909038 0.29818077 0.60090962]
[0.70181923 0.60090962 0.60090962]
[0.06575705 0.43424295 0.93424295]
[0.56575705 0.6315141 0.93424295]
[0.3684859 0.93424295 0.93424295]
[0.26757628 0.23242372 0.73242372]
[0.76757628 0.03515257 0.73242372]
[0.96484743 0.73242372 0.73242372]
[0.93424295 0.56575705 0.06575705]
[0.43424295 0.3684859 0.06575705]
[0.6315141 0.06575705 0.06575705]
[0.60090962 0.89909038 0.39909038]
[0.10090962 0.70181923 0.39909038]
[0.29818077 0.39909038 0.39909038]]
cellpar = Cell([[9.200715696882442, 3.859471846241058e-14, -6.69535028595847e-18], [-4.600357848441256, 7.9680535264984185, 1.6131572470628478e-16], [-3.78255926527388e-18, 4.70325992850707e-15, 5.634264681183852]])
forces = [[ 2.06326410e-27 -2.56597764e-24 -3.07391031e-09]
[ 2.06316329e-27 -2.56597852e-24 -3.07391031e-09]
[ 2.06342161e-27 -2.56597774e-24 -3.07391031e-09]
[-2.06376813e-27 2.56597782e-24 3.07391031e-09]
[-2.06417136e-27 2.56597747e-24 3.07391031e-09]
[-2.06386894e-27 2.56597782e-24 3.07391031e-09]
[ 4.38073592e-09 1.91586443e-09 -4.52101083e-10]
[-3.84955522e-09 2.83589638e-09 -4.52101083e-10]
[-5.31180694e-10 -4.75176081e-09 -4.52101083e-10]
[ 4.38073592e-09 1.91586443e-09 -4.52101083e-10]
[-3.84955522e-09 2.83589638e-09 -4.52101083e-10]
[-5.31180694e-10 -4.75176081e-09 -4.52101083e-10]
[ 4.38073592e-09 1.91586443e-09 -4.52101083e-10]
[-3.84955522e-09 2.83589638e-09 -4.52101083e-10]
[-5.31180694e-10 -4.75176081e-09 -4.52101083e-10]
[-4.38073592e-09 -1.91586443e-09 4.52101083e-10]
[ 3.84955522e-09 -2.83589638e-09 4.52101083e-10]
[ 5.31180694e-10 4.75176081e-09 4.52101083e-10]
[-4.38073592e-09 -1.91586443e-09 4.52101083e-10]
[ 3.84955522e-09 -2.83589638e-09 4.52101083e-10]
[ 5.31180694e-10 4.75176081e-09 4.52101083e-10]
[-4.38073592e-09 -1.91586443e-09 4.52101083e-10]
[ 3.84955522e-09 -2.83589638e-09 4.52101083e-10]
[ 5.31180694e-10 4.75176081e-09 4.52101083e-10]]
stress = [-2.54555018e-10 -2.54555018e-10 -2.71530985e-10 7.31591087e-26
-5.04997391e-26 -4.16208409e-27]
energy per atom = -4.483906635310337
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.