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:
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004
==== 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 16:10:24 -182.163516 0.289496
BFGS: 1 16:10:25 -182.167925 0.285097
BFGS: 2 16:10:25 -182.199437 0.233746
BFGS: 3 16:10:25 -182.211630 0.219507
BFGS: 4 16:10:25 -182.229730 0.212546
BFGS: 5 16:10:25 -182.247182 0.157432
BFGS: 6 16:10:25 -182.261424 0.123453
BFGS: 7 16:10:25 -182.267330 0.120503
BFGS: 8 16:10:25 -182.274504 0.127061
BFGS: 9 16:10:25 -182.282026 0.108139
BFGS: 10 16:10:25 -182.289014 0.082695
BFGS: 11 16:10:25 -182.292561 0.054932
BFGS: 12 16:10:25 -182.293800 0.034801
BFGS: 13 16:10:25 -182.294207 0.019578
BFGS: 14 16:10:25 -182.294381 0.020529
BFGS: 15 16:10:25 -182.294458 0.020369
BFGS: 16 16:10:25 -182.294507 0.019920
BFGS: 17 16:10:25 -182.294549 0.019503
BFGS: 18 16:10:25 -182.294582 0.019301
BFGS: 19 16:10:25 -182.294610 0.019216
BFGS: 20 16:10:25 -182.294645 0.018998
BFGS: 21 16:10:25 -182.294705 0.018246
BFGS: 22 16:10:25 -182.294813 0.017644
BFGS: 23 16:10:26 -182.294990 0.023199
BFGS: 24 16:10:26 -182.295218 0.031834
BFGS: 25 16:10:26 -182.295406 0.026250
BFGS: 26 16:10:26 -182.295489 0.011465
BFGS: 27 16:10:26 -182.295509 0.003339
BFGS: 28 16:10:26 -182.295514 0.002125
BFGS: 29 16:10:26 -182.295516 0.001378
BFGS: 30 16:10:26 -182.295517 0.001174
BFGS: 31 16:10:26 -182.295517 0.000684
BFGS: 32 16:10:26 -182.295517 0.000272
BFGS: 33 16:10:26 -182.295517 0.000152
BFGS: 34 16:10:26 -182.295517 0.000043
BFGS: 35 16:10:26 -182.295517 0.000008
BFGS: 36 16:10:26 -182.295517 0.000002
BFGS: 37 16:10:26 -182.295517 0.000000
BFGS: 38 16:10:26 -182.295517 0.000000
BFGS: 39 16:10:26 -182.295517 0.000000
Minimization converged after 39 steps.
Maximum force component: 1.6931704024947256e-09 eV/Angstrom
Maximum stress component: 2.150676561899565e-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 6.12284390e-01]
[6.66666663e-01 3.33333337e-01 6.12284390e-01]
[6.66666663e-01 3.33333337e-01 3.87715610e-01]
[3.33333330e-01 6.66666670e-01 3.87715610e-01]
[7.57524153e-01 3.33333361e-09 3.34713576e-36]
[9.99999997e-01 7.57524160e-01 3.83317373e-36]
[2.42475840e-01 2.42475847e-01 0.00000000e+00]
[2.42475840e-01 3.33333361e-09 1.94712584e-36]
[9.99999997e-01 2.42475847e-01 0.00000000e+00]
[7.57524153e-01 7.57524160e-01 2.08485928e-36]
[8.67366271e-01 7.34732551e-01 5.00000000e-01]
[2.65267449e-01 1.32633729e-01 5.00000000e-01]
[8.67366271e-01 1.32633729e-01 5.00000000e-01]
[1.32633723e-01 2.65267456e-01 5.00000000e-01]
[7.34732544e-01 8.67366277e-01 5.00000000e-01]
[1.32633723e-01 8.67366277e-01 5.00000000e-01]
[3.80800814e-01 3.33333361e-09 8.13326176e-01]
[9.99999997e-01 3.80800820e-01 8.13326176e-01]
[6.19199180e-01 6.19199186e-01 8.13326176e-01]
[6.19199180e-01 3.33333361e-09 8.13326176e-01]
[9.99999997e-01 6.19199186e-01 8.13326176e-01]
[3.80800814e-01 3.80800820e-01 8.13326176e-01]
[9.99999997e-01 3.80800820e-01 1.86673824e-01]
[3.80800814e-01 3.33333361e-09 1.86673824e-01]
[6.19199180e-01 6.19199186e-01 1.86673824e-01]
[9.99999997e-01 6.19199186e-01 1.86673824e-01]
[6.19199180e-01 3.33333361e-09 1.86673824e-01]
[3.80800814e-01 3.80800820e-01 1.86673824e-01]
[7.90883269e-01 5.81766548e-01 6.87633581e-01]
[4.18233452e-01 2.09116731e-01 6.87633581e-01]
[7.90883269e-01 2.09116731e-01 6.87633581e-01]
[2.09116724e-01 4.18233459e-01 6.87633581e-01]
[5.81766541e-01 7.90883276e-01 6.87633581e-01]
[2.09116724e-01 7.90883276e-01 6.87633581e-01]
[5.81766541e-01 7.90883276e-01 3.12366419e-01]
[2.09116724e-01 4.18233459e-01 3.12366419e-01]
[2.09116724e-01 7.90883276e-01 3.12366419e-01]
[4.18233452e-01 2.09116731e-01 3.12366419e-01]
[7.90883269e-01 5.81766548e-01 3.12366419e-01]
[7.90883269e-01 2.09116731e-01 3.12366419e-01]]
cellpar = Cell([[10.119879342363514, 1.1305271278131686e-17, -6.383747209692124e-39], [-5.059939671181757, 8.764072593720162, -2.650054057347638e-38], [-1.54627450967718e-36, -1.0318231704689217e-35, 10.337377032451418]])
forces = [[-7.48422861e-31 5.76136187e-31 1.69317040e-09]
[ 4.15790478e-31 -2.88068093e-31 1.69317040e-09]
[-3.32632382e-31 2.88068093e-31 -1.69317040e-09]
[-1.33052953e-30 5.76136187e-31 -1.69317040e-09]
[ 9.26064794e-10 1.03453938e-27 -6.79562717e-31]
[-4.63032397e-10 8.01995637e-10 -3.39781358e-31]
[-4.63032397e-10 -8.01995637e-10 3.00922374e-48]
[-9.26064794e-10 -1.03468342e-27 5.84173323e-49]
[ 4.63032397e-10 -8.01995637e-10 3.39781358e-31]
[ 4.63032397e-10 8.01995637e-10 -3.00922374e-48]
[ 2.96579512e-26 1.60389285e-09 1.69890679e-31]
[-1.38901195e-09 -8.01946424e-10 -3.39781358e-31]
[ 1.38901195e-09 -8.01946424e-10 -8.49453396e-32]
[ 2.80534778e-25 -1.60389285e-09 -1.69890679e-31]
[ 1.38901195e-09 8.01946424e-10 3.39781358e-31]
[-1.38901195e-09 8.01946424e-10 8.49453396e-32]
[-1.19227133e-09 -1.33192802e-27 -7.06874074e-10]
[ 5.96135666e-10 -1.03253726e-09 -7.06874074e-10]
[ 5.96135666e-10 1.03253726e-09 -7.06874074e-10]
[ 1.19227133e-09 1.33210806e-27 -7.06874074e-10]
[-5.96135666e-10 1.03253726e-09 -7.06874074e-10]
[-5.96135666e-10 -1.03253726e-09 -7.06874074e-10]
[ 5.96135666e-10 -1.03253726e-09 7.06874074e-10]
[-1.19227133e-09 -1.33207205e-27 7.06874074e-10]
[ 5.96135666e-10 1.03253726e-09 7.06874074e-10]
[-5.96135666e-10 1.03253726e-09 7.06874074e-10]
[ 1.19227133e-09 1.33178399e-27 7.06874074e-10]
[-5.96135666e-10 -1.03253726e-09 7.06874074e-10]
[ 3.03316560e-25 -1.56618348e-09 8.11796330e-10]
[ 1.35635468e-09 7.83091740e-10 8.11796330e-10]
[-1.35635468e-09 7.83091740e-10 8.11796330e-10]
[-9.65214073e-26 1.56618348e-09 8.11796330e-10]
[-1.35635468e-09 -7.83091740e-10 8.11796330e-10]
[ 1.35635468e-09 -7.83091740e-10 8.11796330e-10]
[-1.35635468e-09 -7.83091740e-10 -8.11796330e-10]
[-3.03316560e-25 1.56618348e-09 -8.11796330e-10]
[ 1.35635468e-09 -7.83091740e-10 -8.11796330e-10]
[ 1.35635468e-09 7.83091740e-10 -8.11796330e-10]
[ 3.58114157e-25 -1.56618348e-09 -8.11796330e-10]
[-1.35635468e-09 7.83091740e-10 -8.11796330e-10]]
stress = [ 9.43316122e-12 9.43316122e-12 -2.15067656e-11 9.07011676e-35
1.30613898e-47 -3.44168835e-27]
energy per atom = -4.557387925657158
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0