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:
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002
==== 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 14:31:43 -365.659078 0.372542
BFGS: 1 14:31:43 -365.736810 0.223404
BFGS: 2 14:31:43 -365.777771 0.232918
BFGS: 3 14:31:43 -365.781192 0.231373
BFGS: 4 14:31:43 -365.814678 0.208198
BFGS: 5 14:31:44 -365.833661 0.200310
BFGS: 6 14:31:44 -365.847956 0.250991
BFGS: 7 14:31:44 -365.863921 0.253530
BFGS: 8 14:31:44 -365.882402 0.221602
BFGS: 9 14:31:44 -365.902191 0.165425
BFGS: 10 14:31:44 -365.921366 0.111486
BFGS: 11 14:31:44 -365.937763 0.099830
BFGS: 12 14:31:44 -365.949484 0.071664
BFGS: 13 14:31:44 -365.954828 0.096809
BFGS: 14 14:31:44 -365.959839 0.084014
BFGS: 15 14:31:44 -365.963979 0.034731
BFGS: 16 14:31:44 -365.966513 0.040475
BFGS: 17 14:31:44 -365.968913 0.053866
BFGS: 18 14:31:44 -365.972247 0.081872
BFGS: 19 14:31:44 -365.976327 0.080745
BFGS: 20 14:31:44 -365.979354 0.044036
BFGS: 21 14:31:44 -365.980422 0.010401
BFGS: 22 14:31:44 -365.980601 0.004484
BFGS: 23 14:31:44 -365.980628 0.003432
BFGS: 24 14:31:44 -365.980635 0.001404
BFGS: 25 14:31:44 -365.980637 0.000594
BFGS: 26 14:31:44 -365.980637 0.000444
BFGS: 27 14:31:44 -365.980637 0.000244
BFGS: 28 14:31:44 -365.980637 0.000077
BFGS: 29 14:31:44 -365.980637 0.000014
BFGS: 30 14:31:44 -365.980637 0.000006
BFGS: 31 14:31:44 -365.980637 0.000001
BFGS: 32 14:31:44 -365.980637 0.000000
BFGS: 33 14:31:44 -365.980637 0.000000
BFGS: 34 14:31:44 -365.980637 0.000000
Minimization converged after 34 steps.
Maximum force component: 9.010861353950242e-10 eV/Angstrom
Maximum stress component: 1.413800301722122e-12 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 = [[1.02689709e-33 1.02716264e-33 1.02716264e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.08469664e-01 1.08469664e-01 1.08469664e-01]
[8.91530336e-01 8.91530336e-01 1.08469664e-01]
[8.91530336e-01 1.08469664e-01 8.91530336e-01]
[1.08469664e-01 8.91530336e-01 8.91530336e-01]
[6.08469664e-01 6.08469664e-01 6.08469664e-01]
[3.91530336e-01 3.91530336e-01 6.08469664e-01]
[3.91530336e-01 6.08469664e-01 3.91530336e-01]
[6.08469664e-01 3.91530336e-01 3.91530336e-01]
[6.76594300e-02 6.76594300e-02 2.91123336e-01]
[9.32340570e-01 9.32340570e-01 2.91123336e-01]
[9.32340570e-01 6.76594300e-02 7.08876664e-01]
[6.76594300e-02 9.32340570e-01 7.08876664e-01]
[2.91123336e-01 6.76594300e-02 6.76594300e-02]
[2.91123336e-01 9.32340570e-01 9.32340570e-01]
[7.08876664e-01 9.32340570e-01 6.76594300e-02]
[7.08876664e-01 6.76594300e-02 9.32340570e-01]
[6.76594300e-02 2.91123336e-01 6.76594300e-02]
[9.32340570e-01 2.91123336e-01 9.32340570e-01]
[6.76594300e-02 7.08876664e-01 9.32340570e-01]
[9.32340570e-01 7.08876664e-01 6.76594300e-02]
[5.67659430e-01 5.67659430e-01 7.91123336e-01]
[4.32340570e-01 4.32340570e-01 7.91123336e-01]
[4.32340570e-01 5.67659430e-01 2.08876664e-01]
[5.67659430e-01 4.32340570e-01 2.08876664e-01]
[7.91123336e-01 5.67659430e-01 5.67659430e-01]
[7.91123336e-01 4.32340570e-01 4.32340570e-01]
[2.08876664e-01 4.32340570e-01 5.67659430e-01]
[2.08876664e-01 5.67659430e-01 4.32340570e-01]
[5.67659430e-01 7.91123336e-01 5.67659430e-01]
[4.32340570e-01 7.91123336e-01 4.32340570e-01]
[5.67659430e-01 2.08876664e-01 4.32340570e-01]
[4.32340570e-01 2.08876664e-01 5.67659430e-01]
[5.22369716e-01 8.67599504e-01 7.36150821e-01]
[4.77630284e-01 1.32400496e-01 7.36150821e-01]
[4.77630284e-01 8.67599504e-01 2.63849179e-01]
[5.22369716e-01 1.32400496e-01 2.63849179e-01]
[7.36150821e-01 5.22369716e-01 8.67599504e-01]
[7.36150821e-01 4.77630284e-01 1.32400496e-01]
[2.63849179e-01 4.77630284e-01 8.67599504e-01]
[2.63849179e-01 5.22369716e-01 1.32400496e-01]
[8.67599504e-01 7.36150821e-01 5.22369716e-01]
[1.32400496e-01 7.36150821e-01 4.77630284e-01]
[8.67599504e-01 2.63849179e-01 4.77630284e-01]
[1.32400496e-01 2.63849179e-01 5.22369716e-01]
[8.67599504e-01 5.22369716e-01 7.36150821e-01]
[1.32400496e-01 4.77630284e-01 7.36150821e-01]
[8.67599504e-01 4.77630284e-01 2.63849179e-01]
[1.32400496e-01 5.22369716e-01 2.63849179e-01]
[5.22369716e-01 7.36150821e-01 8.67599504e-01]
[4.77630284e-01 7.36150821e-01 1.32400496e-01]
[4.77630284e-01 2.63849179e-01 8.67599504e-01]
[5.22369716e-01 2.63849179e-01 1.32400496e-01]
[7.36150821e-01 8.67599504e-01 5.22369716e-01]
[7.36150821e-01 1.32400496e-01 4.77630284e-01]
[2.63849179e-01 8.67599504e-01 4.77630284e-01]
[2.63849179e-01 1.32400496e-01 5.22369716e-01]
[2.23697158e-02 3.67599504e-01 2.36150821e-01]
[9.77630284e-01 6.32400496e-01 2.36150821e-01]
[9.77630284e-01 3.67599504e-01 7.63849179e-01]
[2.23697158e-02 6.32400496e-01 7.63849179e-01]
[2.36150821e-01 2.23697158e-02 3.67599504e-01]
[2.36150821e-01 9.77630284e-01 6.32400496e-01]
[7.63849179e-01 9.77630284e-01 3.67599504e-01]
[7.63849179e-01 2.23697158e-02 6.32400496e-01]
[3.67599504e-01 2.36150821e-01 2.23697158e-02]
[6.32400496e-01 2.36150821e-01 9.77630284e-01]
[3.67599504e-01 7.63849179e-01 9.77630284e-01]
[6.32400496e-01 7.63849179e-01 2.23697158e-02]
[3.67599504e-01 2.23697158e-02 2.36150821e-01]
[6.32400496e-01 9.77630284e-01 2.36150821e-01]
[3.67599504e-01 9.77630284e-01 7.63849179e-01]
[6.32400496e-01 2.23697158e-02 7.63849179e-01]
[2.23697158e-02 2.36150821e-01 3.67599504e-01]
[9.77630284e-01 2.36150821e-01 6.32400496e-01]
[9.77630284e-01 7.63849179e-01 3.67599504e-01]
[2.23697158e-02 7.63849179e-01 6.32400496e-01]
[2.36150821e-01 3.67599504e-01 2.23697158e-02]
[2.36150821e-01 6.32400496e-01 9.77630284e-01]
[7.63849179e-01 3.67599504e-01 9.77630284e-01]
[7.63849179e-01 6.32400496e-01 2.23697158e-02]]
cellpar = Cell([[12.396572184307928, -2.194513246579487e-32, 1.0075137281776161e-32], [6.0765980819867306e-33, 12.396572184307928, 2.5136071106136134e-18], [-1.0721583215812864e-32, 2.5136071106138603e-18, 12.396572184307928]])
forces = [[-1.52799549e-31 -1.52799549e-31 -1.52799549e-31]
[-2.03732732e-31 -2.03732732e-31 2.03732732e-31]
[ 7.83664185e-10 7.83664185e-10 7.83664185e-10]
[-7.83664185e-10 -7.83664185e-10 7.83664185e-10]
[-7.83664185e-10 7.83664185e-10 -7.83664185e-10]
[ 7.83664185e-10 -7.83664185e-10 -7.83664185e-10]
[ 7.83664185e-10 7.83664185e-10 7.83664185e-10]
[-7.83664185e-10 -7.83664185e-10 7.83664185e-10]
[-7.83664185e-10 7.83664185e-10 -7.83664185e-10]
[ 7.83664185e-10 -7.83664185e-10 -7.83664185e-10]
[-9.01086135e-10 -9.01086135e-10 4.91859362e-10]
[ 9.01086135e-10 9.01086135e-10 4.91859362e-10]
[ 9.01086135e-10 -9.01086135e-10 -4.91859362e-10]
[-9.01086135e-10 9.01086135e-10 -4.91859362e-10]
[ 4.91859362e-10 -9.01086135e-10 -9.01086135e-10]
[ 4.91859362e-10 9.01086135e-10 9.01086135e-10]
[-4.91859362e-10 9.01086135e-10 -9.01086135e-10]
[-4.91859362e-10 -9.01086135e-10 9.01086135e-10]
[-9.01086135e-10 4.91859362e-10 -9.01086135e-10]
[ 9.01086135e-10 4.91859362e-10 9.01086135e-10]
[-9.01086135e-10 -4.91859362e-10 9.01086135e-10]
[ 9.01086135e-10 -4.91859362e-10 -9.01086135e-10]
[-9.01086135e-10 -9.01086135e-10 4.91859362e-10]
[ 9.01086135e-10 9.01086135e-10 4.91859362e-10]
[ 9.01086135e-10 -9.01086135e-10 -4.91859362e-10]
[-9.01086135e-10 9.01086135e-10 -4.91859362e-10]
[ 4.91859362e-10 -9.01086135e-10 -9.01086135e-10]
[ 4.91859362e-10 9.01086135e-10 9.01086135e-10]
[-4.91859362e-10 9.01086135e-10 -9.01086135e-10]
[-4.91859362e-10 -9.01086135e-10 9.01086135e-10]
[-9.01086135e-10 4.91859362e-10 -9.01086135e-10]
[ 9.01086135e-10 4.91859362e-10 9.01086135e-10]
[-9.01086135e-10 -4.91859362e-10 9.01086135e-10]
[ 9.01086135e-10 -4.91859362e-10 -9.01086135e-10]
[-2.04298324e-11 5.03286628e-10 -4.97977459e-11]
[ 2.04298324e-11 -5.03286628e-10 -4.97977459e-11]
[ 2.04298324e-11 5.03286628e-10 4.97977459e-11]
[-2.04298324e-11 -5.03286628e-10 4.97977459e-11]
[-4.97977459e-11 -2.04298324e-11 5.03286628e-10]
[-4.97977459e-11 2.04298324e-11 -5.03286628e-10]
[ 4.97977459e-11 2.04298324e-11 5.03286628e-10]
[ 4.97977459e-11 -2.04298324e-11 -5.03286628e-10]
[ 5.03286628e-10 -4.97977459e-11 -2.04298324e-11]
[-5.03286628e-10 -4.97977459e-11 2.04298324e-11]
[ 5.03286628e-10 4.97977459e-11 2.04298324e-11]
[-5.03286628e-10 4.97977459e-11 -2.04298324e-11]
[ 5.03286628e-10 -2.04298324e-11 -4.97977459e-11]
[-5.03286628e-10 2.04298324e-11 -4.97977459e-11]
[ 5.03286628e-10 2.04298324e-11 4.97977459e-11]
[-5.03286628e-10 -2.04298324e-11 4.97977459e-11]
[-2.04298324e-11 -4.97977459e-11 5.03286628e-10]
[ 2.04298324e-11 -4.97977459e-11 -5.03286628e-10]
[ 2.04298324e-11 4.97977459e-11 5.03286628e-10]
[-2.04298324e-11 4.97977459e-11 -5.03286628e-10]
[-4.97977459e-11 5.03286628e-10 -2.04298324e-11]
[-4.97977459e-11 -5.03286628e-10 2.04298324e-11]
[ 4.97977459e-11 5.03286628e-10 2.04298324e-11]
[ 4.97977459e-11 -5.03286628e-10 -2.04298324e-11]
[-2.04298324e-11 5.03286628e-10 -4.97977459e-11]
[ 2.04298324e-11 -5.03286628e-10 -4.97977459e-11]
[ 2.04298324e-11 5.03286628e-10 4.97977459e-11]
[-2.04298324e-11 -5.03286628e-10 4.97977459e-11]
[-4.97977459e-11 -2.04298324e-11 5.03286628e-10]
[-4.97977459e-11 2.04298324e-11 -5.03286628e-10]
[ 4.97977459e-11 2.04298324e-11 5.03286628e-10]
[ 4.97977459e-11 -2.04298324e-11 -5.03286628e-10]
[ 5.03286628e-10 -4.97977459e-11 -2.04298324e-11]
[-5.03286628e-10 -4.97977459e-11 2.04298324e-11]
[ 5.03286628e-10 4.97977459e-11 2.04298324e-11]
[-5.03286628e-10 4.97977459e-11 -2.04298324e-11]
[ 5.03286628e-10 -2.04298324e-11 -4.97977459e-11]
[-5.03286628e-10 2.04298324e-11 -4.97977459e-11]
[ 5.03286628e-10 2.04298324e-11 4.97977459e-11]
[-5.03286628e-10 -2.04298324e-11 4.97977459e-11]
[-2.04298324e-11 -4.97977459e-11 5.03286628e-10]
[ 2.04298324e-11 -4.97977459e-11 -5.03286628e-10]
[ 2.04298324e-11 4.97977459e-11 5.03286628e-10]
[-2.04298324e-11 4.97977459e-11 -5.03286628e-10]
[-4.97977459e-11 5.03286628e-10 -2.04298324e-11]
[-4.97977459e-11 -5.03286628e-10 2.04298324e-11]
[ 4.97977459e-11 5.03286628e-10 2.04298324e-11]
[ 4.97977459e-11 -5.03286628e-10 -2.04298324e-11]]
stress = [ 1.41380030e-12 1.41380030e-12 1.41380030e-12 -3.83589341e-29
-9.35759020e-35 1.70136449e-51]
energy per atom = -4.463178500676689
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0