element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 15:23:25 -109.732881 2.646391
BFGS: 1 15:23:25 -109.764207 2.599802
BFGS: 2 15:23:25 -109.906966 0.630848
BFGS: 3 15:23:25 -109.922614 0.592140
BFGS: 4 15:23:25 -109.962442 0.488388
BFGS: 5 15:23:25 -110.005590 0.595335
BFGS: 6 15:23:25 -110.040716 0.529968
BFGS: 7 15:23:25 -110.064623 0.309757
BFGS: 8 15:23:25 -110.072505 0.108826
BFGS: 9 15:23:25 -110.072918 0.041692
BFGS: 10 15:23:25 -110.073074 0.038021
BFGS: 11 15:23:25 -110.073157 0.035384
BFGS: 12 15:23:25 -110.073285 0.031881
BFGS: 13 15:23:25 -110.073567 0.039321
BFGS: 14 15:23:25 -110.073801 0.031954
BFGS: 15 15:23:25 -110.073891 0.011014
BFGS: 16 15:23:25 -110.073901 0.001606
BFGS: 17 15:23:25 -110.073902 0.001165
BFGS: 18 15:23:25 -110.073902 0.001156
BFGS: 19 15:23:26 -110.073902 0.001062
BFGS: 20 15:23:26 -110.073902 0.001164
BFGS: 21 15:23:26 -110.073902 0.001083
BFGS: 22 15:23:26 -110.073902 0.000438
BFGS: 23 15:23:26 -110.073902 0.000088
BFGS: 24 15:23:26 -110.073902 0.000091
BFGS: 25 15:23:26 -110.073902 0.000090
BFGS: 26 15:23:26 -110.073902 0.000078
BFGS: 27 15:23:26 -110.073902 0.000079
BFGS: 28 15:23:26 -110.073902 0.000057
BFGS: 29 15:23:26 -110.073902 0.000019
BFGS: 30 15:23:26 -110.073902 0.000002
BFGS: 31 15:23:26 -110.073902 0.000001
BFGS: 32 15:23:26 -110.073902 0.000000
BFGS: 33 15:23:26 -110.073902 0.000000
BFGS: 34 15:23:26 -110.073902 0.000000
BFGS: 35 15:23:26 -110.073902 0.000000
Minimization converged after 35 steps.
Maximum force component: 7.04865918410569e-09 eV/Angstrom
Maximum stress component: 5.739176568270982e-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']
basis = [[5.56322532e-02 0.00000000e+00 1.21690045e-01]
[9.44367747e-01 1.39205007e-34 8.78309955e-01]
[5.55632253e-01 5.00000000e-01 1.21690045e-01]
[4.44367747e-01 5.00000000e-01 8.78309955e-01]
[5.57877241e-01 8.50394026e-36 3.44794403e-01]
[4.42122759e-01 0.00000000e+00 6.55205597e-01]
[5.78772410e-02 5.00000000e-01 3.44794403e-01]
[9.42122759e-01 5.00000000e-01 6.55205597e-01]
[2.14323411e-01 7.25632875e-36 9.41254457e-01]
[7.85676589e-01 0.00000000e+00 5.87455428e-02]
[7.14323411e-01 5.00000000e-01 9.41254457e-01]
[2.85676589e-01 5.00000000e-01 5.87455428e-02]
[7.27813315e-01 1.03203159e-37 4.19954682e-01]
[2.72186685e-01 0.00000000e+00 5.80045318e-01]
[2.27813315e-01 5.00000000e-01 4.19954682e-01]
[7.72186685e-01 5.00000000e-01 5.80045318e-01]]
cellpar = Cell([[9.277027283208437, 1.1102733203341526e-24, 0.0540486296654367], [-1.73331063288649e-29, 2.5627726191295332, 5.2672294341841505e-23], [0.5365463423387989, 8.584171860039155e-23, 4.176682423161854]])
forces = [[ 3.74823231e-09 -1.08003251e-31 -5.25495247e-09]
[-3.74823231e-09 4.48260286e-32 5.25495247e-09]
[ 3.74823231e-09 -1.08003251e-31 -5.25495247e-09]
[-3.74823231e-09 1.08003251e-31 5.25495247e-09]
[-4.43295289e-10 7.98137811e-32 3.88338656e-09]
[ 4.43295289e-10 -2.06168227e-31 -3.88338656e-09]
[-4.43295289e-10 7.98137811e-32 3.88338656e-09]
[ 4.43295289e-10 -1.42991004e-31 -3.88338656e-09]
[ 5.84342497e-09 -1.44868745e-31 -7.04865918e-09]
[-5.84342497e-09 1.60663051e-31 7.04865918e-09]
[ 5.84342497e-09 -1.29074440e-31 -7.04865918e-09]
[-5.84342497e-09 1.44868745e-31 7.04865918e-09]
[-3.99032696e-09 -7.52507661e-34 -3.66255914e-11]
[ 3.99032696e-09 7.52507661e-34 3.66255914e-11]
[-3.99032696e-09 -7.52507661e-34 -3.66255914e-11]
[ 3.99032696e-09 7.52507661e-34 3.66255914e-11]]
stress = [ 1.69782187e-10 6.19406375e-11 -5.73917657e-10 -8.46788714e-40
-1.14713381e-10 1.10179086e-39]
energy per atom = -6.8796189035330695
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0