element(s):
['C']
AFLOW prototype label:
A_hR10_166_5c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454']
model name:
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.52482583]
[0. 0. 0.60867917]
[0. 0. 0.65836583]
[0. 0. 0.87486231]
[0. 0. 0.92531454]]
spacegroup = 166
cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]]
=========================================
Step Time Energy fmax
BFGS: 0 21:04:43 -220.062638 3.266232
BFGS: 1 21:04:43 -220.030143 2.445792
BFGS: 2 21:04:44 -220.523152 0.948726
BFGS: 3 21:04:44 -220.567464 0.614370
BFGS: 4 21:04:44 -220.588525 0.355075
BFGS: 5 21:04:44 -220.590817 0.334459
BFGS: 6 21:04:44 -220.604513 0.233986
BFGS: 7 21:04:45 -220.613754 0.295424
BFGS: 8 21:04:45 -220.622039 0.231444
BFGS: 9 21:04:45 -220.627371 0.086022
BFGS: 10 21:04:45 -220.629103 0.070707
BFGS: 11 21:04:45 -220.630161 0.053090
BFGS: 12 21:04:45 -220.630390 0.019581
BFGS: 13 21:04:46 -220.630429 0.008129
BFGS: 14 21:04:46 -220.630433 0.007872
BFGS: 15 21:04:46 -220.630437 0.007240
BFGS: 16 21:04:46 -220.630446 0.005643
BFGS: 17 21:04:46 -220.630459 0.005521
BFGS: 18 21:04:47 -220.630470 0.004094
BFGS: 19 21:04:47 -220.630474 0.001475
BFGS: 20 21:04:47 -220.630475 0.000188
BFGS: 21 21:04:47 -220.630475 0.000017
BFGS: 22 21:04:47 -220.630475 0.000003
BFGS: 23 21:04:48 -220.630475 0.000001
BFGS: 24 21:04:48 -220.630475 0.000000
BFGS: 25 21:04:48 -220.630475 0.000000
BFGS: 26 21:04:48 -220.630475 0.000000
Minimization converged after 26 steps.
Maximum force component: 3.4809982304058947e-09 eV/Angstrom
Maximum stress component: 1.0146920659659689e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 5.24119485e-01]
[0.00000000e+00 1.01731947e-16 4.75880515e-01]
[6.66666667e-01 3.33333333e-01 8.57452818e-01]
[6.66666667e-01 3.33333333e-01 8.09213848e-01]
[3.33333333e-01 6.66666667e-01 1.90786152e-01]
[3.33333333e-01 6.66666667e-01 1.42547182e-01]
[7.38768470e-18 0.00000000e+00 6.09255506e-01]
[0.00000000e+00 1.01731947e-16 3.90744494e-01]
[6.66666667e-01 3.33333333e-01 9.42588839e-01]
[6.66666667e-01 3.33333333e-01 7.24077828e-01]
[3.33333333e-01 6.66666667e-01 2.75922172e-01]
[3.33333333e-01 6.66666667e-01 5.74111612e-02]
[1.17652012e-17 0.00000000e+00 6.58072395e-01]
[0.00000000e+00 1.01731947e-16 3.41927605e-01]
[6.66666667e-01 3.33333333e-01 9.91405729e-01]
[6.66666667e-01 3.33333333e-01 6.75260938e-01]
[3.33333333e-01 6.66666667e-01 3.24739062e-01]
[3.33333333e-01 6.66666667e-01 8.59427132e-03]
[0.00000000e+00 0.00000000e+00 8.75561970e-01]
[0.00000000e+00 0.00000000e+00 1.24438030e-01]
[6.66666667e-01 3.33333333e-01 2.08895303e-01]
[6.66666667e-01 3.33333333e-01 4.57771363e-01]
[3.33333333e-01 6.66666667e-01 5.42228637e-01]
[3.33333333e-01 6.66666667e-01 7.91104697e-01]
[0.00000000e+00 0.00000000e+00 9.24659652e-01]
[0.00000000e+00 0.00000000e+00 7.53403477e-02]
[6.66666667e-01 3.33333333e-01 2.57992986e-01]
[6.66666667e-01 3.33333333e-01 4.08673681e-01]
[3.33333333e-01 6.66666667e-01 5.91326319e-01]
[3.33333333e-01 6.66666667e-01 7.42007014e-01]]
cellpar = Cell([[2.5143165289809626, 9.731177229501098e-19, 9.762845256324312e-18], [-1.2571582644904808, 2.1774619872526286, -9.784265665728318e-18], [-1.0093773676246155e-16, -6.992198143216964e-17, 30.885206070618732]])
forces = [[ 7.14606955e-27 4.95021491e-27 -2.18655714e-09]
[-7.14611087e-27 -4.95016720e-27 2.18655714e-09]
[ 7.14609710e-27 4.95016720e-27 -2.18655714e-09]
[-7.14617974e-27 -4.95011948e-27 2.18655714e-09]
[ 7.14617974e-27 4.95011948e-27 -2.18655714e-09]
[-7.14617974e-27 -4.95011948e-27 2.18655714e-09]
[ 5.57943832e-27 3.86469056e-27 -1.70708122e-09]
[-5.57917661e-27 -3.86442813e-27 1.70708122e-09]
[ 5.57947964e-27 3.86461899e-27 -1.70708122e-09]
[-5.57924548e-27 -3.86440427e-27 1.70708122e-09]
[ 5.57950719e-27 3.86461899e-27 -1.70708122e-09]
[-5.57928681e-27 -3.86442813e-27 1.70708122e-09]
[-1.13765077e-26 -7.88083591e-27 3.48099823e-09]
[ 1.13763975e-26 7.88064505e-27 -3.48099823e-09]
[-1.13764664e-26 -7.88085976e-27 3.48099823e-09]
[ 1.13763975e-26 7.88064505e-27 -3.48099823e-09]
[-1.13764526e-26 -7.88093133e-27 3.48099823e-09]
[ 1.13763975e-26 7.88064505e-27 -3.48099823e-09]
[ 7.58981692e-28 5.26108270e-28 -2.32302737e-10]
[-7.58981692e-28 -5.25917413e-28 2.32302737e-10]
[ 7.59064336e-28 5.26155985e-28 -2.32302737e-10]
[-7.58954144e-28 -5.25965127e-28 2.32302737e-10]
[ 7.58981692e-28 5.26108270e-28 -2.32302737e-10]
[-7.59064336e-28 -5.25869699e-28 2.32302737e-10]
[-1.13252156e-26 -7.84520567e-27 3.46530217e-09]
[ 1.13254309e-26 7.84511024e-27 -3.46530217e-09]
[-1.13252793e-26 -7.84506252e-27 3.46530217e-09]
[ 1.13252105e-26 7.84520567e-27 -3.46530217e-09]
[-1.13251554e-26 -7.84520567e-27 3.46530217e-09]
[ 1.13254171e-26 7.84522952e-27 -3.46530217e-09]]
stress = [ 1.01469207e-10 1.01469207e-10 3.75761545e-12 9.40363727e-28
-8.99190814e-28 -8.61106686e-28]
energy per atom = -7.354349150873231
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0