element(s):
['C', 'Si']
AFLOW prototype label:
AB_hR10_160_5a_5a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05]
[0.0000000e+00 0.0000000e+00 1.3337495e-01]
[0.0000000e+00 0.0000000e+00 3.9985640e-01]
[0.0000000e+00 0.0000000e+00 5.9988099e-01]
[0.0000000e+00 0.0000000e+00 8.6665943e-01]
[0.0000000e+00 0.0000000e+00 5.0012085e-02]
[0.0000000e+00 0.0000000e+00 1.8339693e-01]
[0.0000000e+00 0.0000000e+00 4.4999402e-01]
[0.0000000e+00 0.0000000e+00 6.5002301e-01]
[0.0000000e+00 0.0000000e+00 9.1667619e-01]]
spacegroup = 160
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]]
=========================================
Step Time Energy fmax
BFGS: 0 15:57:49 -190.093506 0.2520
BFGS: 1 15:57:49 -190.099659 0.1883
BFGS: 2 15:57:49 -190.101587 0.1780
BFGS: 3 15:57:49 -190.106421 0.1535
BFGS: 4 15:57:49 -190.110384 0.1668
BFGS: 5 15:57:49 -190.117425 0.1620
BFGS: 6 15:57:49 -190.123392 0.1145
BFGS: 7 15:57:49 -190.126755 0.0704
BFGS: 8 15:57:49 -190.127495 0.0267
BFGS: 9 15:57:49 -190.127590 0.0131
BFGS: 10 15:57:49 -190.127617 0.0127
BFGS: 11 15:57:49 -190.127655 0.0128
BFGS: 12 15:57:49 -190.127688 0.0111
BFGS: 13 15:57:49 -190.127709 0.0098
BFGS: 14 15:57:49 -190.127717 0.0091
BFGS: 15 15:57:49 -190.127725 0.0087
BFGS: 16 15:57:49 -190.127741 0.0101
BFGS: 17 15:57:49 -190.127771 0.0142
BFGS: 18 15:57:49 -190.127809 0.0135
BFGS: 19 15:57:49 -190.127833 0.0070
BFGS: 20 15:57:50 -190.127839 0.0015
BFGS: 21 15:57:50 -190.127839 0.0001
BFGS: 22 15:57:50 -190.127839 0.0001
BFGS: 23 15:57:50 -190.127839 0.0000
BFGS: 24 15:57:50 -190.127839 0.0000
BFGS: 25 15:57:50 -190.127839 0.0000
BFGS: 26 15:57:50 -190.127839 0.0000
BFGS: 27 15:57:50 -190.127839 0.0000
BFGS: 28 15:57:50 -190.127839 0.0000
Minimization converged after 28 steps.
Maximum force component: 2.3010578883344663e-09 eV/Angstrom
Maximum stress component: 1.2622193028337297e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 4.78778397e-33 9.99990943e-01]
[6.66666667e-01 3.33333333e-01 3.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66657610e-01]
[0.00000000e+00 0.00000000e+00 1.33324277e-01]
[6.66666667e-01 3.33333333e-01 4.66657610e-01]
[3.33333333e-01 6.66666667e-01 7.99990943e-01]
[1.93704530e-18 0.00000000e+00 3.99990943e-01]
[6.66666667e-01 3.33333333e-01 7.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66576100e-02]
[0.00000000e+00 0.00000000e+00 5.99990943e-01]
[6.66666667e-01 3.33333333e-01 9.33324277e-01]
[3.33333333e-01 6.66666667e-01 2.66657610e-01]
[0.00000000e+00 1.00000000e+00 8.66657610e-01]
[6.66666667e-01 3.33333333e-01 1.99990943e-01]
[3.33333333e-01 6.66666667e-01 5.33324277e-01]
[0.00000000e+00 0.00000000e+00 4.99909434e-02]
[6.66666667e-01 3.33333333e-01 3.83324277e-01]
[3.33333333e-01 6.66666667e-01 7.16657610e-01]
[0.00000000e+00 0.00000000e+00 1.83324277e-01]
[6.66666667e-01 3.33333333e-01 5.16657610e-01]
[3.33333333e-01 6.66666667e-01 8.49990943e-01]
[0.00000000e+00 0.00000000e+00 4.49990943e-01]
[6.66666667e-01 3.33333333e-01 7.83324277e-01]
[3.33333333e-01 6.66666667e-01 1.16657610e-01]
[0.00000000e+00 0.00000000e+00 6.49990943e-01]
[6.66666667e-01 3.33333333e-01 9.83324277e-01]
[3.33333333e-01 6.66666667e-01 3.16657610e-01]
[0.00000000e+00 1.00000000e+00 9.16657610e-01]
[6.66666667e-01 3.33333333e-01 2.49990943e-01]
[3.33333333e-01 6.66666667e-01 5.83324277e-01]]
cellpar = Cell([[3.0846778118048213, -8.663983452090337e-19, -1.178802014639676e-17], [-1.5423389059024106, 2.671409347513168, -4.3540370144978456e-17], [-1.4500186514314823e-16, -4.802926594266641e-16, 37.779433298034974]])
forces = [[-8.83172818e-27 -2.92535148e-26 2.30105789e-09]
[-8.83172818e-27 -2.92535148e-26 2.30105789e-09]
[-8.83172818e-27 -2.92535148e-26 2.30105789e-09]
[-1.37183239e-27 -4.54394862e-27 3.57423334e-10]
[-1.37183239e-27 -4.54394862e-27 3.57423334e-10]
[-1.37183239e-27 -4.54394862e-27 3.57423334e-10]
[ 2.67071890e-27 8.84627714e-27 -6.95841027e-10]
[ 2.67071890e-27 8.84627714e-27 -6.95841027e-10]
[ 2.67071890e-27 8.84627714e-27 -6.95841027e-10]
[ 6.11256673e-27 2.02445210e-26 -1.59245454e-09]
[ 6.11256673e-27 2.02445210e-26 -1.59245454e-09]
[ 6.11256673e-27 2.02445210e-26 -1.59245454e-09]
[-7.22604888e-27 -2.39349903e-26 1.88270703e-09]
[-7.22604888e-27 -2.39349903e-26 1.88270703e-09]
[-7.22604888e-27 -2.39349903e-26 1.88270703e-09]
[ 7.81890928e-27 2.58987340e-26 -2.03717353e-09]
[ 7.81890928e-27 2.58987340e-26 -2.03717353e-09]
[ 7.81890928e-27 2.58987340e-26 -2.03717353e-09]
[-1.55439719e-28 -5.14866176e-28 4.04989582e-11]
[-1.55439719e-28 -5.14866176e-28 4.04989582e-11]
[-1.55439719e-28 -5.14866176e-28 4.04989582e-11]
[-1.77309219e-27 -5.87304971e-27 4.61969355e-10]
[-1.77309219e-27 -5.87304971e-27 4.61969355e-10]
[-1.77309219e-27 -5.87304971e-27 4.61969355e-10]
[-3.52735797e-27 -1.16835698e-26 9.19024787e-10]
[-3.52739176e-27 -1.16835698e-26 9.19024787e-10]
[-3.52732417e-27 -1.16836284e-26 9.19024787e-10]
[ 6.28327060e-27 2.08144658e-26 -1.63721226e-09]
[ 6.28313541e-27 2.08147000e-26 -1.63721226e-09]
[ 6.28313541e-27 2.08145829e-26 -1.63721226e-09]]
stress = [-9.03337529e-11 -9.03337529e-11 -1.26221930e-10 -3.09803604e-26
4.67957611e-26 1.07870119e-26]
energy per atom = -6.337594632028317
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0