element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:31:15 -369.114358 0.256534
BFGS: 1 16:31:15 -369.170901 0.203702
BFGS: 2 16:31:15 -369.296851 0.206219
BFGS: 3 16:31:15 -369.348371 0.232124
BFGS: 4 16:31:15 -369.513937 0.327227
BFGS: 5 16:31:15 -369.622550 0.338175
BFGS: 6 16:31:15 -369.738380 0.238654
BFGS: 7 16:31:15 -369.776878 0.199986
BFGS: 8 16:31:16 -369.824208 0.201033
BFGS: 9 16:31:16 -369.861113 0.201079
BFGS: 10 16:31:17 -369.877986 0.199775
BFGS: 11 16:31:17 -369.886013 0.197383
BFGS: 12 16:31:17 -369.892290 0.193435
BFGS: 13 16:31:17 -369.898665 0.187213
BFGS: 14 16:31:17 -369.907878 0.175939
BFGS: 15 16:31:17 -369.923524 0.214370
BFGS: 16 16:31:17 -369.939951 0.242028
BFGS: 17 16:31:17 -369.957494 0.245517
BFGS: 18 16:31:17 -369.975237 0.231212
BFGS: 19 16:31:17 -369.991988 0.202130
BFGS: 20 16:31:17 -370.006435 0.159724
BFGS: 21 16:31:17 -370.017187 0.104065
BFGS: 22 16:31:17 -370.022634 0.031926
BFGS: 23 16:31:18 -370.022982 0.008903
BFGS: 24 16:31:18 -370.023037 0.003359
BFGS: 25 16:31:18 -370.023052 0.000780
BFGS: 26 16:31:18 -370.023052 0.000408
BFGS: 27 16:31:18 -370.023053 0.000240
BFGS: 28 16:31:18 -370.023053 0.000103
BFGS: 29 16:31:19 -370.023053 0.000045
BFGS: 30 16:31:19 -370.023053 0.000012
BFGS: 31 16:31:20 -370.023053 0.000003
BFGS: 32 16:31:20 -370.023053 0.000000
BFGS: 33 16:31:21 -370.023053 0.000000
BFGS: 34 16:31:21 -370.023053 0.000000
Minimization converged after 34 steps.
Maximum force component: 2.598815138782353e-09 eV/Angstrom
Maximum stress component: 2.2947881615061874e-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', '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', 'Si', 'Si']
basis = [[2.56561577e-33 2.56790659e-33 2.56790659e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.08191433e-01 1.08191433e-01 1.08191433e-01]
[8.91808567e-01 8.91808567e-01 1.08191433e-01]
[8.91808567e-01 1.08191433e-01 8.91808567e-01]
[1.08191433e-01 8.91808567e-01 8.91808567e-01]
[6.08191433e-01 6.08191433e-01 6.08191433e-01]
[3.91808567e-01 3.91808567e-01 6.08191433e-01]
[3.91808567e-01 6.08191433e-01 3.91808567e-01]
[6.08191433e-01 3.91808567e-01 3.91808567e-01]
[6.76692833e-02 6.76692833e-02 2.89349149e-01]
[9.32330717e-01 9.32330717e-01 2.89349149e-01]
[9.32330717e-01 6.76692833e-02 7.10650851e-01]
[6.76692833e-02 9.32330717e-01 7.10650851e-01]
[2.89349149e-01 6.76692833e-02 6.76692833e-02]
[2.89349149e-01 9.32330717e-01 9.32330717e-01]
[7.10650851e-01 9.32330717e-01 6.76692833e-02]
[7.10650851e-01 6.76692833e-02 9.32330717e-01]
[6.76692833e-02 2.89349149e-01 6.76692833e-02]
[9.32330717e-01 2.89349149e-01 9.32330717e-01]
[6.76692833e-02 7.10650851e-01 9.32330717e-01]
[9.32330717e-01 7.10650851e-01 6.76692833e-02]
[5.67669283e-01 5.67669283e-01 7.89349149e-01]
[4.32330717e-01 4.32330717e-01 7.89349149e-01]
[4.32330717e-01 5.67669283e-01 2.10650851e-01]
[5.67669283e-01 4.32330717e-01 2.10650851e-01]
[7.89349149e-01 5.67669283e-01 5.67669283e-01]
[7.89349149e-01 4.32330717e-01 4.32330717e-01]
[2.10650851e-01 4.32330717e-01 5.67669283e-01]
[2.10650851e-01 5.67669283e-01 4.32330717e-01]
[5.67669283e-01 7.89349149e-01 5.67669283e-01]
[4.32330717e-01 7.89349149e-01 4.32330717e-01]
[5.67669283e-01 2.10650851e-01 4.32330717e-01]
[4.32330717e-01 2.10650851e-01 5.67669283e-01]
[5.13415330e-01 8.67476930e-01 7.33165757e-01]
[4.86584670e-01 1.32523070e-01 7.33165757e-01]
[4.86584670e-01 8.67476930e-01 2.66834243e-01]
[5.13415330e-01 1.32523070e-01 2.66834243e-01]
[7.33165757e-01 5.13415330e-01 8.67476930e-01]
[7.33165757e-01 4.86584670e-01 1.32523070e-01]
[2.66834243e-01 4.86584670e-01 8.67476930e-01]
[2.66834243e-01 5.13415330e-01 1.32523070e-01]
[8.67476930e-01 7.33165757e-01 5.13415330e-01]
[1.32523070e-01 7.33165757e-01 4.86584670e-01]
[8.67476930e-01 2.66834243e-01 4.86584670e-01]
[1.32523070e-01 2.66834243e-01 5.13415330e-01]
[8.67476930e-01 5.13415330e-01 7.33165757e-01]
[1.32523070e-01 4.86584670e-01 7.33165757e-01]
[8.67476930e-01 4.86584670e-01 2.66834243e-01]
[1.32523070e-01 5.13415330e-01 2.66834243e-01]
[5.13415330e-01 7.33165757e-01 8.67476930e-01]
[4.86584670e-01 7.33165757e-01 1.32523070e-01]
[4.86584670e-01 2.66834243e-01 8.67476930e-01]
[5.13415330e-01 2.66834243e-01 1.32523070e-01]
[7.33165757e-01 8.67476930e-01 5.13415330e-01]
[7.33165757e-01 1.32523070e-01 4.86584670e-01]
[2.66834243e-01 8.67476930e-01 4.86584670e-01]
[2.66834243e-01 1.32523070e-01 5.13415330e-01]
[1.34153302e-02 3.67476930e-01 2.33165757e-01]
[9.86584670e-01 6.32523070e-01 2.33165757e-01]
[9.86584670e-01 3.67476930e-01 7.66834243e-01]
[1.34153302e-02 6.32523070e-01 7.66834243e-01]
[2.33165757e-01 1.34153302e-02 3.67476930e-01]
[2.33165757e-01 9.86584670e-01 6.32523070e-01]
[7.66834243e-01 9.86584670e-01 3.67476930e-01]
[7.66834243e-01 1.34153302e-02 6.32523070e-01]
[3.67476930e-01 2.33165757e-01 1.34153302e-02]
[6.32523070e-01 2.33165757e-01 9.86584670e-01]
[3.67476930e-01 7.66834243e-01 9.86584670e-01]
[6.32523070e-01 7.66834243e-01 1.34153302e-02]
[3.67476930e-01 1.34153302e-02 2.33165757e-01]
[6.32523070e-01 9.86584670e-01 2.33165757e-01]
[3.67476930e-01 9.86584670e-01 7.66834243e-01]
[6.32523070e-01 1.34153302e-02 7.66834243e-01]
[1.34153302e-02 2.33165757e-01 3.67476930e-01]
[9.86584670e-01 2.33165757e-01 6.32523070e-01]
[9.86584670e-01 7.66834243e-01 3.67476930e-01]
[1.34153302e-02 7.66834243e-01 6.32523070e-01]
[2.33165757e-01 3.67476930e-01 1.34153302e-02]
[2.33165757e-01 6.32523070e-01 9.86584670e-01]
[7.66834243e-01 3.67476930e-01 9.86584670e-01]
[7.66834243e-01 6.32523070e-01 1.34153302e-02]]
cellpar = Cell([[12.386060362797643, 1.5483989755722557e-32, 6.45394849933003e-33], [-1.056064855357434e-31, 12.386060362797643, 3.537445082662361e-18], [1.6716922701122791e-32, 3.537445082662544e-18, 12.386060362797643]])
forces = [[ 1.01779987e-31 1.01779987e-31 1.01779987e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.32859558e-09 -2.32859558e-09 -2.32859558e-09]
[ 2.32859558e-09 2.32859558e-09 -2.32859558e-09]
[ 2.32859558e-09 -2.32859558e-09 2.32859558e-09]
[-2.32859558e-09 2.32859558e-09 2.32859558e-09]
[-2.32859558e-09 -2.32859558e-09 -2.32859558e-09]
[ 2.32859558e-09 2.32859558e-09 -2.32859558e-09]
[ 2.32859558e-09 -2.32859558e-09 2.32859558e-09]
[-2.32859558e-09 2.32859558e-09 2.32859558e-09]
[-1.29632632e-09 -1.29632632e-09 6.74004358e-10]
[ 1.29632632e-09 1.29632632e-09 6.74004358e-10]
[ 1.29632632e-09 -1.29632632e-09 -6.74004358e-10]
[-1.29632632e-09 1.29632632e-09 -6.74004358e-10]
[ 6.74004358e-10 -1.29632632e-09 -1.29632632e-09]
[ 6.74004358e-10 1.29632632e-09 1.29632632e-09]
[-6.74004358e-10 1.29632632e-09 -1.29632632e-09]
[-6.74004358e-10 -1.29632632e-09 1.29632632e-09]
[-1.29632632e-09 6.74004358e-10 -1.29632632e-09]
[ 1.29632632e-09 6.74004358e-10 1.29632632e-09]
[-1.29632632e-09 -6.74004358e-10 1.29632632e-09]
[ 1.29632632e-09 -6.74004358e-10 -1.29632632e-09]
[-1.29632632e-09 -1.29632632e-09 6.74004358e-10]
[ 1.29632632e-09 1.29632632e-09 6.74004358e-10]
[ 1.29632632e-09 -1.29632632e-09 -6.74004358e-10]
[-1.29632632e-09 1.29632632e-09 -6.74004358e-10]
[ 6.74004358e-10 -1.29632632e-09 -1.29632632e-09]
[ 6.74004358e-10 1.29632632e-09 1.29632632e-09]
[-6.74004358e-10 1.29632632e-09 -1.29632632e-09]
[-6.74004358e-10 -1.29632632e-09 1.29632632e-09]
[-1.29632632e-09 6.74004358e-10 -1.29632632e-09]
[ 1.29632632e-09 6.74004358e-10 1.29632632e-09]
[-1.29632632e-09 -6.74004358e-10 1.29632632e-09]
[ 1.29632632e-09 -6.74004358e-10 -1.29632632e-09]
[-3.30148173e-10 -8.28525429e-10 2.59881514e-09]
[ 3.30148173e-10 8.28525429e-10 2.59881514e-09]
[ 3.30148173e-10 -8.28525429e-10 -2.59881514e-09]
[-3.30148173e-10 8.28525429e-10 -2.59881514e-09]
[ 2.59881514e-09 -3.30148173e-10 -8.28525429e-10]
[ 2.59881514e-09 3.30148173e-10 8.28525429e-10]
[-2.59881514e-09 3.30148173e-10 -8.28525429e-10]
[-2.59881514e-09 -3.30148173e-10 8.28525429e-10]
[-8.28525429e-10 2.59881514e-09 -3.30148173e-10]
[ 8.28525429e-10 2.59881514e-09 3.30148173e-10]
[-8.28525429e-10 -2.59881514e-09 3.30148173e-10]
[ 8.28525429e-10 -2.59881514e-09 -3.30148173e-10]
[-8.28525429e-10 -3.30148173e-10 2.59881514e-09]
[ 8.28525429e-10 3.30148173e-10 2.59881514e-09]
[-8.28525429e-10 3.30148173e-10 -2.59881514e-09]
[ 8.28525429e-10 -3.30148173e-10 -2.59881514e-09]
[-3.30148173e-10 2.59881514e-09 -8.28525429e-10]
[ 3.30148173e-10 2.59881514e-09 8.28525429e-10]
[ 3.30148173e-10 -2.59881514e-09 -8.28525429e-10]
[-3.30148173e-10 -2.59881514e-09 8.28525429e-10]
[ 2.59881514e-09 -8.28525429e-10 -3.30148173e-10]
[ 2.59881514e-09 8.28525429e-10 3.30148173e-10]
[-2.59881514e-09 -8.28525429e-10 3.30148173e-10]
[-2.59881514e-09 8.28525429e-10 -3.30148173e-10]
[-3.30148173e-10 -8.28525429e-10 2.59881514e-09]
[ 3.30148173e-10 8.28525429e-10 2.59881514e-09]
[ 3.30148173e-10 -8.28525429e-10 -2.59881514e-09]
[-3.30148173e-10 8.28525429e-10 -2.59881514e-09]
[ 2.59881514e-09 -3.30148173e-10 -8.28525429e-10]
[ 2.59881514e-09 3.30148173e-10 8.28525429e-10]
[-2.59881514e-09 3.30148173e-10 -8.28525429e-10]
[-2.59881514e-09 -3.30148173e-10 8.28525429e-10]
[-8.28525429e-10 2.59881514e-09 -3.30148173e-10]
[ 8.28525429e-10 2.59881514e-09 3.30148173e-10]
[-8.28525429e-10 -2.59881514e-09 3.30148173e-10]
[ 8.28525429e-10 -2.59881514e-09 -3.30148173e-10]
[-8.28525429e-10 -3.30148173e-10 2.59881514e-09]
[ 8.28525429e-10 3.30148173e-10 2.59881514e-09]
[-8.28525429e-10 3.30148173e-10 -2.59881514e-09]
[ 8.28525429e-10 -3.30148173e-10 -2.59881514e-09]
[-3.30148173e-10 2.59881514e-09 -8.28525429e-10]
[ 3.30148173e-10 2.59881514e-09 8.28525429e-10]
[ 3.30148173e-10 -2.59881514e-09 -8.28525429e-10]
[-3.30148173e-10 -2.59881514e-09 8.28525429e-10]
[ 2.59881514e-09 -8.28525429e-10 -3.30148173e-10]
[ 2.59881514e-09 8.28525429e-10 3.30148173e-10]
[-2.59881514e-09 -8.28525429e-10 3.30148173e-10]
[-2.59881514e-09 8.28525429e-10 -3.30148173e-10]]
stress = [ 2.29478816e-11 2.29478816e-11 2.29478816e-11 -3.80179529e-27
-3.74939207e-34 2.66368312e-50]
energy per atom = -4.5124762526628714
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0