element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 16:41:47 -113.001811 6.578573
BFGS: 1 16:41:47 -114.802832 2.177057
BFGS: 2 16:41:47 -115.241027 0.843167
BFGS: 3 16:41:47 -115.312898 0.873013
BFGS: 4 16:41:47 -115.372822 0.834847
BFGS: 5 16:41:47 -115.408414 0.741705
BFGS: 6 16:41:47 -115.446823 0.590860
BFGS: 7 16:41:47 -115.481806 0.422222
BFGS: 8 16:41:47 -115.512796 0.288391
BFGS: 9 16:41:47 -115.535789 0.190334
BFGS: 10 16:41:47 -115.542739 0.107254
BFGS: 11 16:41:47 -115.543726 0.112845
BFGS: 12 16:41:47 -115.544428 0.106801
BFGS: 13 16:41:47 -115.545266 0.094121
BFGS: 14 16:41:47 -115.547286 0.087530
BFGS: 15 16:41:47 -115.550120 0.105499
BFGS: 16 16:41:47 -115.552839 0.082984
BFGS: 17 16:41:47 -115.554166 0.042392
BFGS: 18 16:41:47 -115.554501 0.020706
BFGS: 19 16:41:47 -115.554555 0.012625
BFGS: 20 16:41:47 -115.554573 0.008765
BFGS: 21 16:41:47 -115.554579 0.007348
BFGS: 22 16:41:47 -115.554584 0.007167
BFGS: 23 16:41:47 -115.554591 0.005751
BFGS: 24 16:41:47 -115.554600 0.004641
BFGS: 25 16:41:47 -115.554606 0.002553
BFGS: 26 16:41:47 -115.554607 0.000602
BFGS: 27 16:41:47 -115.554607 0.000070
BFGS: 28 16:41:47 -115.554607 0.000008
BFGS: 29 16:41:47 -115.554607 0.000002
BFGS: 30 16:41:47 -115.554607 0.000001
BFGS: 31 16:41:47 -115.554607 0.000000
BFGS: 32 16:41:47 -115.554607 0.000000
Minimization converged after 32 steps.
Maximum force component: 7.973195324459392e-09 eV/Angstrom
Maximum stress component: 1.0414875246492681e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.77100481e-01 1.57997406e-01 4.81982577e-35]
[8.22899519e-01 8.42002594e-01 0.00000000e+00]
[8.22899519e-01 1.57997406e-01 7.76377178e-35]
[1.77100481e-01 8.42002594e-01 0.00000000e+00]
[6.77100481e-01 6.57997406e-01 4.78721140e-35]
[3.22899519e-01 3.42002594e-01 0.00000000e+00]
[3.22899519e-01 6.57997406e-01 7.19953326e-35]
[6.77100481e-01 3.42002594e-01 0.00000000e+00]
[1.93861753e-01 4.05282645e-01 5.00000000e-01]
[8.06138247e-01 5.94717355e-01 5.00000000e-01]
[8.06138247e-01 4.05282645e-01 5.00000000e-01]
[1.93861753e-01 5.94717355e-01 5.00000000e-01]
[6.93861753e-01 9.05282645e-01 5.00000000e-01]
[3.06138247e-01 9.47173548e-02 5.00000000e-01]
[3.06138247e-01 9.05282645e-01 5.00000000e-01]
[6.93861753e-01 9.47173548e-02 5.00000000e-01]]
cellpar = Cell([[4.258660391594465, 2.7644929039520756e-36, 0.0], [4.6052586133229763e-36, 8.965616805878279, 0.0], [0.0, 0.0, 2.462988439042259]])
forces = [[ 6.77741390e-09 -2.86538727e-09 0.00000000e+00]
[-6.77741390e-09 2.86538727e-09 0.00000000e+00]
[-6.77741390e-09 -2.86538727e-09 -3.03586764e-32]
[ 6.77741390e-09 2.86538727e-09 0.00000000e+00]
[ 6.77741390e-09 -2.86538727e-09 0.00000000e+00]
[-6.77741390e-09 2.86538727e-09 0.00000000e+00]
[-6.77741390e-09 -2.86538727e-09 6.07173528e-32]
[ 6.77741390e-09 2.86538727e-09 0.00000000e+00]
[ 7.97319532e-09 2.30444203e-09 0.00000000e+00]
[-7.97319532e-09 -2.30444203e-09 0.00000000e+00]
[-7.97319532e-09 2.30444203e-09 0.00000000e+00]
[ 7.97319532e-09 -2.30444203e-09 9.48708637e-33]
[ 7.97319532e-09 2.30444203e-09 0.00000000e+00]
[-7.97319532e-09 -2.30444203e-09 0.00000000e+00]
[-7.97319532e-09 2.30444203e-09 0.00000000e+00]
[ 7.97319532e-09 -2.30444203e-09 -6.07173528e-32]]
stress = [ 7.92946433e-10 -1.04148752e-09 4.46049816e-10 0.00000000e+00
0.00000000e+00 -1.29130035e-33]
energy per atom = -7.222162964243713
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0