element(s):
['C']
AFLOW prototype label:
A_hR14_166_7c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.51778493]
[0. 0. 0.672604 ]
[0. 0. 0.70814845]
[0. 0. 0.76813059]
[0. 0. 0.80367798]
[0. 0. 0.91047725]
[0. 0. 0.94657679]]
spacegroup = 166
cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]]
=========================================
Step Time Energy fmax
BFGS: 0 15:54:39 -308.464217 0.557179
BFGS: 1 15:54:39 -308.493950 0.291669
BFGS: 2 15:54:39 -308.504347 0.227257
BFGS: 3 15:54:39 -308.507328 0.216181
BFGS: 4 15:54:40 -308.508931 0.214784
BFGS: 5 15:54:40 -308.510770 0.203227
BFGS: 6 15:54:40 -308.515260 0.170233
BFGS: 7 15:54:40 -308.520683 0.153736
BFGS: 8 15:54:40 -308.524778 0.085577
BFGS: 9 15:54:40 -308.526833 0.056246
BFGS: 10 15:54:40 -308.528274 0.058965
BFGS: 11 15:54:41 -308.529920 0.067059
BFGS: 12 15:54:41 -308.531458 0.054285
BFGS: 13 15:54:41 -308.531903 0.012856
BFGS: 14 15:54:41 -308.531940 0.007717
BFGS: 15 15:54:41 -308.531942 0.007572
BFGS: 16 15:54:41 -308.531946 0.007237
BFGS: 17 15:54:41 -308.531956 0.006131
BFGS: 18 15:54:41 -308.531972 0.006116
BFGS: 19 15:54:41 -308.531988 0.005019
BFGS: 20 15:54:42 -308.531995 0.001971
BFGS: 21 15:54:42 -308.531996 0.000263
BFGS: 22 15:54:42 -308.531996 0.000027
BFGS: 23 15:54:42 -308.531996 0.000002
BFGS: 24 15:54:42 -308.531996 0.000000
BFGS: 25 15:54:42 -308.531996 0.000000
Minimization converged after 25 steps.
Maximum force component: 2.013333223278862e-09 eV/Angstrom
Maximum stress component: 8.91153146486776e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.70858581e-31 5.41717162e-31 5.17857142e-01]
[0.00000000e+00 1.01663372e-16 4.82142858e-01]
[6.66666667e-01 3.33333333e-01 8.51190475e-01]
[6.66666667e-01 3.33333333e-01 8.15476191e-01]
[3.33333333e-01 6.66666667e-01 1.84523809e-01]
[3.33333333e-01 6.66666667e-01 1.48809525e-01]
[3.92788365e-31 9.02861937e-31 6.72619047e-01]
[0.00000000e+00 3.16001678e-31 3.27380953e-01]
[6.66666667e-01 3.33333333e-01 5.95238081e-03]
[6.66666667e-01 3.33333333e-01 6.60714286e-01]
[3.33333333e-01 6.66666667e-01 3.39285714e-01]
[3.33333333e-01 6.66666667e-01 9.94047619e-01]
[6.25955328e-31 1.17372052e-30 7.08333331e-01]
[0.00000000e+00 3.61144775e-31 2.91666669e-01]
[6.66666667e-01 3.33333333e-01 4.16666646e-02]
[6.66666667e-01 3.33333333e-01 6.25000002e-01]
[3.33333333e-01 6.66666667e-01 3.74999998e-01]
[3.33333333e-01 6.66666667e-01 9.58333335e-01]
[7.49288562e-31 1.26400671e-30 7.67857146e-01]
[0.00000000e+00 3.61144775e-31 2.32142854e-01]
[6.66666667e-01 3.33333333e-01 1.01190479e-01]
[6.66666667e-01 3.33333333e-01 5.65476187e-01]
[3.33333333e-01 6.66666667e-01 4.34523813e-01]
[3.33333333e-01 6.66666667e-01 8.98809521e-01]
[4.96574065e-31 9.93148131e-31 8.03571430e-01]
[0.00000000e+00 2.25715484e-31 1.96428570e-01]
[6.66666667e-01 3.33333333e-01 1.36904763e-01]
[6.66666667e-01 3.33333333e-01 5.29761904e-01]
[3.33333333e-01 6.66666667e-01 4.70238096e-01]
[3.33333333e-01 6.66666667e-01 8.63095237e-01]
[6.57598918e-31 1.35429291e-30 9.10714285e-01]
[0.00000000e+00 1.24143516e-31 8.92857146e-02]
[6.66666667e-01 3.33333333e-01 2.44047619e-01]
[6.66666667e-01 3.33333333e-01 4.22619048e-01]
[3.33333333e-01 6.66666667e-01 5.77380952e-01]
[3.33333333e-01 6.66666667e-01 7.55952381e-01]
[6.90645959e-31 1.26400671e-30 9.46428571e-01]
[0.00000000e+00 8.46433066e-32 5.35714293e-02]
[6.66666667e-01 3.33333333e-01 2.79761904e-01]
[6.66666667e-01 3.33333333e-01 3.86904763e-01]
[3.33333333e-01 6.66666667e-01 6.13095237e-01]
[3.33333333e-01 6.66666667e-01 7.20238096e-01]]
cellpar = Cell([[2.522251948539736, 4.5241930757457935e-20, 2.5790960052356112e-17], [-1.261125974269868, 2.1843342621802124, 6.294842908517184e-17], [4.431878140682608e-16, 1.5046550112604072e-15, 43.247614906756546]])
forces = [[-1.99018292e-26 -6.75674097e-26 -1.94206484e-09]
[ 1.99017186e-26 6.75676012e-26 1.94206484e-09]
[-1.99016081e-26 -6.75676012e-26 -1.94206484e-09]
[ 1.99016357e-26 6.75677927e-26 1.94206484e-09]
[-1.99014146e-26 -6.75677448e-26 -1.94206484e-09]
[ 1.99020226e-26 6.75674097e-26 1.94206484e-09]
[-1.69223155e-27 -5.74534168e-27 -1.65138495e-10]
[ 1.69289479e-27 5.74505450e-27 1.65138495e-10]
[-1.69245263e-27 -5.74505450e-27 -1.65138495e-10]
[ 1.69256317e-27 5.74515022e-27 1.65138495e-10]
[-1.69250790e-27 -5.74495877e-27 -1.65138495e-10]
[ 1.69322641e-27 5.74505450e-27 1.65138495e-10]
[-2.06318885e-26 -7.00471443e-26 -2.01333322e-09]
[ 2.06324689e-26 7.00468572e-26 2.01333322e-09]
[-2.06319714e-26 -7.00473358e-26 -2.01333322e-09]
[ 2.06322409e-26 7.00473358e-26 2.01333322e-09]
[-2.06319714e-26 -7.00473358e-26 -2.01333322e-09]
[ 2.06321096e-26 7.00471443e-26 2.01333322e-09]
[-1.97524423e-26 -6.70625779e-26 -1.92755194e-09]
[ 1.97524423e-26 6.70628651e-26 1.92755194e-09]
[-1.97524423e-26 -6.70628651e-26 -1.92755194e-09]
[ 1.97524146e-26 6.70628651e-26 1.92755194e-09]
[-1.97525528e-26 -6.70626736e-26 -1.92755194e-09]
[ 1.97527324e-26 6.70626975e-26 1.92755194e-09]
[-1.27941994e-26 -4.34352424e-26 -1.24844768e-09]
[ 1.27946070e-26 4.34351945e-26 1.24844768e-09]
[-1.27940543e-26 -4.34351466e-26 -1.24844768e-09]
[ 1.27944136e-26 4.34352424e-26 1.24844768e-09]
[-1.27944136e-26 -4.34349552e-26 -1.24844768e-09]
[ 1.27945241e-26 4.34351466e-26 1.24844768e-09]
[-1.13993943e-26 -3.87005513e-26 -1.11236061e-09]
[ 1.13992838e-26 3.87006470e-26 1.11236061e-09]
[-1.13992838e-26 -3.87006470e-26 -1.11236061e-09]
[ 1.13993391e-26 3.87004556e-26 1.11236061e-09]
[-1.13988969e-26 -3.87008385e-26 -1.11236061e-09]
[ 1.13990765e-26 3.87007188e-26 1.11236061e-09]
[-1.15184252e-26 -3.91045320e-26 -1.12396791e-09]
[ 1.15185358e-26 3.91046756e-26 1.12396791e-09]
[-1.15182041e-26 -3.91044841e-26 -1.12396791e-09]
[ 1.15184252e-26 3.91046756e-26 1.12396791e-09]
[-1.15183354e-26 -3.91044841e-26 -1.12396791e-09]
[ 1.15186463e-26 3.91044362e-26 1.12396791e-09]]
stress = [-8.91153146e-11 -8.91153146e-11 1.94428405e-12 7.93221592e-28
4.77268183e-27 -1.40275066e-26]
energy per atom = -7.34599991433306
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0