element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 14:22:31 -182.322248 0.323305
BFGS: 1 14:22:31 -182.336126 0.318540
BFGS: 2 14:22:31 -182.360233 0.297056
BFGS: 3 14:22:31 -182.367189 0.287333
BFGS: 4 14:22:32 -182.396283 0.241935
BFGS: 5 14:22:32 -182.419703 0.199545
BFGS: 6 14:22:32 -182.440870 0.209331
BFGS: 7 14:22:32 -182.460081 0.191719
BFGS: 8 14:22:32 -182.476468 0.145348
BFGS: 9 14:22:32 -182.487100 0.118418
BFGS: 10 14:22:32 -182.491081 0.086555
BFGS: 11 14:22:32 -182.493315 0.034673
BFGS: 12 14:22:32 -182.493924 0.024016
BFGS: 13 14:22:32 -182.494188 0.014517
BFGS: 14 14:22:32 -182.494262 0.012581
BFGS: 15 14:22:32 -182.494298 0.011413
BFGS: 16 14:22:32 -182.494328 0.011004
BFGS: 17 14:22:32 -182.494353 0.011403
BFGS: 18 14:22:32 -182.494369 0.012144
BFGS: 19 14:22:32 -182.494385 0.012810
BFGS: 20 14:22:32 -182.494408 0.013284
BFGS: 21 14:22:32 -182.494439 0.013155
BFGS: 22 14:22:32 -182.494473 0.012121
BFGS: 23 14:22:32 -182.494504 0.010481
BFGS: 24 14:22:32 -182.494542 0.008356
BFGS: 25 14:22:32 -182.494602 0.010535
BFGS: 26 14:22:32 -182.494685 0.012318
BFGS: 27 14:22:32 -182.494752 0.008208
BFGS: 28 14:22:32 -182.494775 0.002363
BFGS: 29 14:22:32 -182.494778 0.000369
BFGS: 30 14:22:32 -182.494778 0.000116
BFGS: 31 14:22:32 -182.494778 0.000054
BFGS: 32 14:22:32 -182.494778 0.000010
BFGS: 33 14:22:32 -182.494778 0.000003
BFGS: 34 14:22:32 -182.494778 0.000002
BFGS: 35 14:22:32 -182.494778 0.000001
BFGS: 36 14:22:32 -182.494778 0.000000
BFGS: 37 14:22:32 -182.494778 0.000000
BFGS: 38 14:22:32 -182.494778 0.000000
Minimization converged after 38 steps.
Maximum force component: 3.749661497954629e-09 eV/Angstrom
Maximum stress component: 6.53061377082304e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 6.13142906e-01]
[6.66666663e-01 3.33333337e-01 6.13142906e-01]
[6.66666663e-01 3.33333337e-01 3.86857094e-01]
[3.33333330e-01 6.66666670e-01 3.86857094e-01]
[7.59550540e-01 3.33333361e-09 1.80440052e-36]
[9.99999997e-01 7.59550547e-01 0.00000000e+00]
[2.40449453e-01 2.40449460e-01 0.00000000e+00]
[2.40449453e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 2.40449460e-01 2.02542368e-37]
[7.59550540e-01 7.59550547e-01 3.41246998e-36]
[8.67230163e-01 7.34460336e-01 5.00000000e-01]
[2.65539664e-01 1.32769837e-01 5.00000000e-01]
[8.67230163e-01 1.32769837e-01 5.00000000e-01]
[1.32769830e-01 2.65539671e-01 5.00000000e-01]
[7.34460329e-01 8.67230170e-01 5.00000000e-01]
[1.32769830e-01 8.67230170e-01 5.00000000e-01]
[3.80319567e-01 3.33333361e-09 8.13550098e-01]
[9.99999997e-01 3.80319574e-01 8.13550098e-01]
[6.19680426e-01 6.19680433e-01 8.13550098e-01]
[6.19680426e-01 3.33333361e-09 8.13550098e-01]
[9.99999997e-01 6.19680433e-01 8.13550098e-01]
[3.80319567e-01 3.80319574e-01 8.13550098e-01]
[9.99999997e-01 3.80319574e-01 1.86449902e-01]
[3.80319567e-01 3.33333361e-09 1.86449902e-01]
[6.19680426e-01 6.19680433e-01 1.86449902e-01]
[9.99999997e-01 6.19680433e-01 1.86449902e-01]
[6.19680426e-01 3.33333361e-09 1.86449902e-01]
[3.80319567e-01 3.80319574e-01 1.86449902e-01]
[7.90918616e-01 5.81837241e-01 6.87866581e-01]
[4.18162759e-01 2.09081384e-01 6.87866581e-01]
[7.90918616e-01 2.09081384e-01 6.87866581e-01]
[2.09081378e-01 4.18162765e-01 6.87866581e-01]
[5.81837235e-01 7.90918622e-01 6.87866581e-01]
[2.09081378e-01 7.90918622e-01 6.87866581e-01]
[5.81837235e-01 7.90918622e-01 3.12133419e-01]
[2.09081378e-01 4.18162765e-01 3.12133419e-01]
[2.09081378e-01 7.90918622e-01 3.12133419e-01]
[4.18162759e-01 2.09081384e-01 3.12133419e-01]
[7.90918616e-01 5.81837241e-01 3.12133419e-01]
[7.90918616e-01 2.09081384e-01 3.12133419e-01]]
cellpar = Cell([[10.139895416356653, 8.722054151898292e-18, 4.8652346399849304e-39], [-5.069947708178327, 8.781407022282247, -2.810529069418274e-39], [4.71136751204366e-37, -8.004812924969988e-37, 10.286339152450152]])
forces = [[ 2.08306434e-31 -5.05116259e-31 3.74966150e-09]
[ 3.33290295e-31 5.77275724e-31 3.74966150e-09]
[-1.75647138e-46 -5.77275724e-31 -3.74966150e-09]
[ 8.33225737e-31 2.92514785e-46 -3.74966150e-09]
[ 2.14884476e-09 1.84808747e-27 3.38103784e-31]
[-1.07442238e-09 1.86095415e-09 -5.95606801e-49]
[-1.07442238e-09 -1.86095415e-09 -4.35432825e-49]
[-2.14884476e-09 -1.84895338e-27 -1.03103963e-48]
[ 1.07442238e-09 -1.86095415e-09 -3.38103784e-31]
[ 1.07442238e-09 1.86095415e-09 4.35432825e-49]
[ 2.12263764e-27 -5.50903155e-11 -4.22629730e-32]
[ 4.77096127e-11 2.75451577e-11 6.33944595e-32]
[-4.77096127e-11 2.75451577e-11 -2.40770211e-50]
[-2.12263764e-27 5.50903155e-11 2.11314865e-32]
[-4.77096127e-11 -2.75451577e-11 -2.17061849e-50]
[ 4.77096127e-11 -2.75451577e-11 1.26788919e-31]
[-7.99243162e-10 -6.87197954e-28 -7.90132554e-10]
[ 3.99621581e-10 -6.92164882e-10 -7.90132554e-10]
[ 3.99621581e-10 6.92164882e-10 -7.90132554e-10]
[ 7.99243162e-10 6.87197954e-28 -7.90132554e-10]
[-3.99621581e-10 6.92164882e-10 -7.90132554e-10]
[-3.99621581e-10 -6.92164882e-10 -7.90132554e-10]
[ 3.99621581e-10 -6.92164882e-10 7.90132554e-10]
[-7.99243162e-10 -6.87197954e-28 7.90132554e-10]
[ 3.99621581e-10 6.92164882e-10 7.90132554e-10]
[-3.99621581e-10 6.92164882e-10 7.90132554e-10]
[ 7.99243162e-10 6.87197954e-28 7.90132554e-10]
[-3.99621581e-10 -6.92164882e-10 7.90132554e-10]
[ 5.10946427e-26 2.57400514e-09 4.92168310e-10]
[-2.22915384e-09 -1.28700257e-09 4.92168310e-10]
[ 2.22915384e-09 -1.28700257e-09 4.92168310e-10]
[-5.10946427e-26 -2.57400514e-09 4.92168310e-10]
[ 2.22915384e-09 1.28700257e-09 4.92168310e-10]
[-2.22915384e-09 1.28700257e-09 4.92168310e-10]
[ 2.22915384e-09 1.28700257e-09 -4.92168310e-10]
[-5.10946427e-26 -2.57400514e-09 -4.92168310e-10]
[-2.22915384e-09 1.28700257e-09 -4.92168310e-10]
[-2.22915384e-09 -1.28700257e-09 -4.92168310e-10]
[ 5.10946427e-26 2.57400514e-09 -4.92168310e-10]
[ 2.22915384e-09 -1.28700257e-09 -4.92168310e-10]]
stress = [ 2.00744939e-11 2.00744939e-11 6.53061377e-11 -3.63885077e-34
-7.87834301e-35 1.13404092e-26]
energy per atom = -4.562369446371024
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0