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:
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005
==== 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 16:14:28 -88.494005 1.222838
BFGS: 1 16:14:28 -88.732328 1.189577
BFGS: 2 16:14:28 -89.279663 1.112450
BFGS: 3 16:14:29 -89.785990 1.077959
BFGS: 4 16:14:29 -90.353610 1.560697
BFGS: 5 16:14:29 -91.051289 2.159768
BFGS: 6 16:14:30 -91.894393 2.698330
BFGS: 7 16:14:30 -92.837052 2.997908
BFGS: 8 16:14:30 -93.781770 2.905790
BFGS: 9 16:14:30 -94.622319 2.334737
BFGS: 10 16:14:30 -95.241958 1.287159
BFGS: 11 16:14:30 -95.461110 0.479257
BFGS: 12 16:14:31 -95.470213 0.446837
BFGS: 13 16:14:31 -95.484075 0.406151
BFGS: 14 16:14:31 -95.488980 0.394039
BFGS: 15 16:14:31 -95.503594 0.349463
BFGS: 16 16:14:31 -95.517259 0.303054
BFGS: 17 16:14:31 -95.530530 0.255873
BFGS: 18 16:14:31 -95.542727 0.208523
BFGS: 19 16:14:31 -95.553083 0.161412
BFGS: 20 16:14:31 -95.561041 0.114906
BFGS: 21 16:14:32 -95.566339 0.114169
BFGS: 22 16:14:32 -95.569121 0.130922
BFGS: 23 16:14:32 -95.570250 0.133775
BFGS: 24 16:14:32 -95.573954 0.133255
BFGS: 25 16:14:32 -95.577516 0.121918
BFGS: 26 16:14:33 -95.582144 0.095721
BFGS: 27 16:14:33 -95.586782 0.088449
BFGS: 28 16:14:33 -95.591254 0.069040
BFGS: 29 16:14:33 -95.593906 0.037708
BFGS: 30 16:14:33 -95.594702 0.014758
BFGS: 31 16:14:33 -95.594798 0.004432
BFGS: 32 16:14:33 -95.594805 0.001018
BFGS: 33 16:14:33 -95.594806 0.000253
BFGS: 34 16:14:33 -95.594806 0.000056
BFGS: 35 16:14:34 -95.594806 0.000013
BFGS: 36 16:14:34 -95.594806 0.000001
BFGS: 37 16:14:34 -95.594806 0.000000
BFGS: 38 16:14:34 -95.594806 0.000000
BFGS: 39 16:14:34 -95.594806 0.000000
Minimization converged after 39 steps.
Maximum force component: 6.237589393427139e-10 eV/Angstrom
Maximum stress component: 2.2361916074576056e-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']
basis = [[0. 0. 0.19428134]
[0.66666667 0.33333333 0.52761468]
[0.33333333 0.66666667 0.86094801]
[1. 1. 0.80571866]
[0.66666667 0.33333333 0.13905199]
[0.33333333 0.66666667 0.47238532]
[0.73142711 0.76857289 0.26857289]
[0.23142711 0.96285423 0.26857289]
[0.03714577 0.26857289 0.26857289]
[0.39809378 0.10190622 0.60190622]
[0.89809378 0.29618756 0.60190622]
[0.70381244 0.60190622 0.60190622]
[0.06476045 0.43523955 0.93523955]
[0.56476045 0.6295209 0.93523955]
[0.3704791 0.93523955 0.93523955]
[0.26857289 0.23142711 0.73142711]
[0.76857289 0.03714577 0.73142711]
[0.96285423 0.73142711 0.73142711]
[0.93523955 0.56476045 0.06476045]
[0.43523955 0.3704791 0.06476045]
[0.6295209 0.06476045 0.06476045]
[0.60190622 0.89809378 0.39809378]
[0.10190622 0.70381244 0.39809378]
[0.29618756 0.39809378 0.39809378]]
cellpar = Cell([[9.508940415804222, -3.511723271016576e-14, 4.801786995652691e-17], [-4.754470207902082, 8.234983963159038, 4.6354461419343466e-17], [2.832775842545076e-17, 4.797876655019154e-15, 5.823013003368309]])
forces = [[ 1.87570407e-27 3.17643712e-25 3.85513473e-10]
[ 1.87539152e-27 3.17644253e-25 3.85513473e-10]
[ 1.87544361e-27 3.17644163e-25 3.85513473e-10]
[-1.87664172e-27 -3.17643531e-25 -3.85513473e-10]
[-1.87669381e-27 -3.17643441e-25 -3.85513473e-10]
[-1.87674591e-27 -3.17643351e-25 -3.85513473e-10]
[ 2.65239740e-10 -5.67118548e-10 2.20413579e-10]
[ 3.58519199e-10 5.13263627e-10 2.20413579e-10]
[-6.23758939e-10 5.38549205e-11 2.20413579e-10]
[ 2.65239740e-10 -5.67118548e-10 2.20413579e-10]
[ 3.58519199e-10 5.13263627e-10 2.20413579e-10]
[-6.23758939e-10 5.38549205e-11 2.20413579e-10]
[ 2.65239740e-10 -5.67118548e-10 2.20413579e-10]
[ 3.58519199e-10 5.13263627e-10 2.20413579e-10]
[-6.23758939e-10 5.38549205e-11 2.20413579e-10]
[-2.65239740e-10 5.67118548e-10 -2.20413579e-10]
[-3.58519199e-10 -5.13263627e-10 -2.20413579e-10]
[ 6.23758939e-10 -5.38549205e-11 -2.20413579e-10]
[-2.65239740e-10 5.67118548e-10 -2.20413579e-10]
[-3.58519199e-10 -5.13263627e-10 -2.20413579e-10]
[ 6.23758939e-10 -5.38549205e-11 -2.20413579e-10]
[-2.65239740e-10 5.67118548e-10 -2.20413579e-10]
[-3.58519199e-10 -5.13263627e-10 -2.20413579e-10]
[ 6.23758939e-10 -5.38549205e-11 -2.20413579e-10]]
stress = [9.70032058e-12 9.70032058e-12 2.23619161e-11 3.63258817e-27
3.93315279e-27 3.02459144e-27]
energy per atom = -3.983116899067777
===============================================
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.