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:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000
==== 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 14:22:21 -183.508355 0.722637
BFGS: 1 14:22:21 -183.562794 0.473213
BFGS: 2 14:22:21 -183.613976 0.372343
BFGS: 3 14:22:21 -183.625004 0.368493
BFGS: 4 14:22:21 -183.654618 0.339696
BFGS: 5 14:22:21 -183.669940 0.314478
BFGS: 6 14:22:21 -183.689733 0.274921
BFGS: 7 14:22:21 -183.705220 0.239043
BFGS: 8 14:22:21 -183.718139 0.205212
BFGS: 9 14:22:21 -183.728485 0.175963
BFGS: 10 14:22:21 -183.738940 0.144158
BFGS: 11 14:22:21 -183.749605 0.117655
BFGS: 12 14:22:21 -183.758589 0.120186
BFGS: 13 14:22:21 -183.763586 0.090502
BFGS: 14 14:22:21 -183.765771 0.053159
BFGS: 15 14:22:21 -183.766724 0.053698
BFGS: 16 14:22:21 -183.767130 0.054343
BFGS: 17 14:22:21 -183.767398 0.053822
BFGS: 18 14:22:21 -183.767764 0.051889
BFGS: 19 14:22:21 -183.768402 0.047648
BFGS: 20 14:22:21 -183.769414 0.045440
BFGS: 21 14:22:21 -183.770744 0.062557
BFGS: 22 14:22:21 -183.772281 0.066413
BFGS: 23 14:22:21 -183.774117 0.055090
BFGS: 24 14:22:21 -183.776350 0.065639
BFGS: 25 14:22:21 -183.778393 0.054900
BFGS: 26 14:22:21 -183.779383 0.022686
BFGS: 27 14:22:21 -183.779589 0.007403
BFGS: 28 14:22:21 -183.779610 0.002058
BFGS: 29 14:22:22 -183.779612 0.001118
BFGS: 30 14:22:22 -183.779612 0.000253
BFGS: 31 14:22:22 -183.779612 0.000053
BFGS: 32 14:22:22 -183.779612 0.000006
BFGS: 33 14:22:22 -183.779612 0.000001
BFGS: 34 14:22:22 -183.779612 0.000000
BFGS: 35 14:22:22 -183.779612 0.000000
BFGS: 36 14:22:22 -183.779612 0.000000
BFGS: 37 14:22:22 -183.779612 0.000000
BFGS: 38 14:22:22 -183.779612 0.000000
BFGS: 39 14:22:22 -183.779612 0.000000
Minimization converged after 39 steps.
Maximum force component: 7.762689265260886e-09 eV/Angstrom
Maximum stress component: 2.854877389791569e-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 6.13835852e-01]
[6.66666663e-01 3.33333337e-01 6.13835852e-01]
[6.66666663e-01 3.33333337e-01 3.86164148e-01]
[3.33333330e-01 6.66666670e-01 3.86164148e-01]
[7.62801098e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.62801105e-01 0.00000000e+00]
[2.37198895e-01 2.37198902e-01 1.03374556e-36]
[2.37198895e-01 3.33333361e-09 4.05923177e-37]
[9.99999997e-01 2.37198902e-01 0.00000000e+00]
[7.62801098e-01 7.62801105e-01 1.49260985e-36]
[8.66924483e-01 7.33848976e-01 5.00000000e-01]
[2.66151024e-01 1.33075517e-01 5.00000000e-01]
[8.66924483e-01 1.33075517e-01 5.00000000e-01]
[1.33075510e-01 2.66151031e-01 5.00000000e-01]
[7.33848969e-01 8.66924490e-01 5.00000000e-01]
[1.33075510e-01 8.66924490e-01 5.00000000e-01]
[3.80693473e-01 3.33333361e-09 8.14856752e-01]
[9.99999997e-01 3.80693480e-01 8.14856752e-01]
[6.19306520e-01 6.19306527e-01 8.14856752e-01]
[6.19306520e-01 3.33333361e-09 8.14856752e-01]
[9.99999997e-01 6.19306527e-01 8.14856752e-01]
[3.80693473e-01 3.80693480e-01 8.14856752e-01]
[9.99999997e-01 3.80693480e-01 1.85143248e-01]
[3.80693473e-01 3.33333361e-09 1.85143248e-01]
[6.19306520e-01 6.19306527e-01 1.85143248e-01]
[9.99999997e-01 6.19306527e-01 1.85143248e-01]
[6.19306520e-01 3.33333361e-09 1.85143248e-01]
[3.80693473e-01 3.80693480e-01 1.85143248e-01]
[7.90414378e-01 5.80828765e-01 6.88684381e-01]
[4.19171235e-01 2.09585622e-01 6.88684381e-01]
[7.90414378e-01 2.09585622e-01 6.88684381e-01]
[2.09585616e-01 4.19171241e-01 6.88684381e-01]
[5.80828759e-01 7.90414384e-01 6.88684381e-01]
[2.09585616e-01 7.90414384e-01 6.88684381e-01]
[5.80828759e-01 7.90414384e-01 3.11315619e-01]
[2.09585616e-01 4.19171241e-01 3.11315619e-01]
[2.09585616e-01 7.90414384e-01 3.11315619e-01]
[4.19171235e-01 2.09585622e-01 3.11315619e-01]
[7.90414378e-01 5.80828765e-01 3.11315619e-01]
[7.90414378e-01 2.09585622e-01 3.11315619e-01]]
cellpar = Cell([[10.181582766460556, -3.3983225474520265e-19, -1.0160944491260655e-37], [-5.090791383230278, 8.81750932648868, -5.441086237574675e-38], [3.973051842725505e-37, -2.4020277496892296e-36, 10.213367557170315]])
forces = [[-1.67330262e-31 2.89824516e-31 7.76268927e-09]
[ 3.01474988e-46 -7.24561291e-32 7.76268927e-09]
[-5.85655919e-31 1.44912258e-31 -7.76268927e-09]
[ 2.50995394e-31 1.44912258e-31 -7.76268927e-09]
[-2.79883591e-10 9.34171769e-30 2.79316261e-48]
[ 1.39941796e-10 -2.42386300e-10 1.49571122e-48]
[ 1.39941796e-10 2.42386300e-10 -4.28887383e-48]
[ 2.79883591e-10 -9.23303349e-30 -2.79316261e-48]
[-1.39941796e-10 2.42386300e-10 -1.49571122e-48]
[-1.39941796e-10 -2.42386300e-10 4.28887383e-48]
[-2.45220796e-27 -6.00665833e-10 -4.19631582e-32]
[ 5.20191870e-10 3.00332916e-10 2.09815791e-32]
[-5.20191870e-10 3.00332916e-10 -4.19631582e-32]
[ 2.45220796e-27 6.00665833e-10 -7.16748965e-48]
[-5.20191870e-10 -3.00332916e-10 2.09815791e-32]
[ 5.20191870e-10 -3.00332916e-10 -1.60762948e-48]
[ 2.99473001e-11 -9.99555642e-31 1.85003625e-09]
[-1.49736500e-11 2.59351226e-11 1.85003625e-09]
[-1.49736500e-11 -2.59351226e-11 1.85003625e-09]
[-2.99473001e-11 9.99555642e-31 1.85003625e-09]
[ 1.49736500e-11 -2.59351226e-11 1.85003625e-09]
[ 1.49736500e-11 2.59351226e-11 1.85003625e-09]
[-1.49736500e-11 2.59351226e-11 -1.85003625e-09]
[ 2.99473001e-11 -9.99555642e-31 -1.85003625e-09]
[-1.49736500e-11 -2.59351226e-11 -1.85003625e-09]
[ 1.49736500e-11 -2.59351226e-11 -1.85003625e-09]
[-2.99473001e-11 7.09731126e-31 -1.85003625e-09]
[ 1.49736500e-11 2.59351226e-11 -1.85003625e-09]
[-2.04923441e-25 -2.12463002e-09 -2.09937259e-09]
[ 1.83998357e-09 1.06231501e-09 -2.09937259e-09]
[-1.83998357e-09 1.06231501e-09 -2.09937259e-09]
[-5.82643044e-26 2.12463002e-09 -2.09937259e-09]
[-1.83998357e-09 -1.06231501e-09 -2.09937259e-09]
[ 1.83998357e-09 -1.06231501e-09 -2.09937259e-09]
[-1.83998357e-09 -1.06231501e-09 2.09937259e-09]
[ 3.55326002e-25 2.12463002e-09 2.09937259e-09]
[ 1.83998357e-09 -1.06231501e-09 2.09937259e-09]
[ 1.83998357e-09 1.06231501e-09 2.09937259e-09]
[ 1.87171165e-27 -2.12463002e-09 2.09937259e-09]
[-1.83998357e-09 1.06231501e-09 2.09937259e-09]]
stress = [-2.85487739e-11 -2.85487739e-11 7.90859459e-13 -2.28115250e-35
3.95107203e-35 1.39520757e-27]
energy per atom = -4.5944902999088795
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0