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:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== 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 16:15:21 -114.205976 1.5328
BFGS: 1 16:15:22 -114.343209 0.5117
BFGS: 2 16:15:22 -114.362030 0.3694
BFGS: 3 16:15:22 -114.368605 0.3755
BFGS: 4 16:15:22 -114.374843 0.3740
BFGS: 5 16:15:22 -114.386875 0.3405
BFGS: 6 16:15:22 -114.400450 0.2968
BFGS: 7 16:15:22 -114.413275 0.2765
BFGS: 8 16:15:22 -114.424266 0.1992
BFGS: 9 16:15:22 -114.431192 0.1131
BFGS: 10 16:15:22 -114.432509 0.1052
BFGS: 11 16:15:22 -114.433487 0.0937
BFGS: 12 16:15:22 -114.434147 0.0812
BFGS: 13 16:15:22 -114.435107 0.0581
BFGS: 14 16:15:22 -114.436137 0.0690
BFGS: 15 16:15:22 -114.437000 0.0523
BFGS: 16 16:15:22 -114.437399 0.0259
BFGS: 17 16:15:22 -114.437522 0.0229
BFGS: 18 16:15:22 -114.437566 0.0227
BFGS: 19 16:15:22 -114.437603 0.0224
BFGS: 20 16:15:22 -114.437658 0.0214
BFGS: 21 16:15:22 -114.437753 0.0291
BFGS: 22 16:15:22 -114.437890 0.0329
BFGS: 23 16:15:22 -114.438013 0.0226
BFGS: 24 16:15:22 -114.438065 0.0085
BFGS: 25 16:15:22 -114.438074 0.0073
BFGS: 26 16:15:22 -114.438076 0.0070
BFGS: 27 16:15:22 -114.438080 0.0065
BFGS: 28 16:15:22 -114.438089 0.0056
BFGS: 29 16:15:22 -114.438104 0.0083
BFGS: 30 16:15:22 -114.438122 0.0080
BFGS: 31 16:15:22 -114.438132 0.0040
BFGS: 32 16:15:22 -114.438135 0.0008
BFGS: 33 16:15:22 -114.438135 0.0001
BFGS: 34 16:15:22 -114.438135 0.0000
BFGS: 35 16:15:22 -114.438135 0.0000
BFGS: 36 16:15:22 -114.438135 0.0000
BFGS: 37 16:15:22 -114.438135 0.0000
BFGS: 38 16:15:22 -114.438135 0.0000
Minimization converged after 38 steps.
Maximum force component: 2.862926943899144e-09 eV/Angstrom
Maximum stress component: 1.600665081235679e-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 = [[5.52462882e-02 0.00000000e+00 1.25939902e-01]
[9.44753712e-01 1.69597554e-34 8.74060098e-01]
[5.55246288e-01 5.00000000e-01 1.25939902e-01]
[4.44753712e-01 5.00000000e-01 8.74060098e-01]
[5.56866032e-01 1.31909208e-34 3.47947000e-01]
[4.43133968e-01 9.42208632e-35 6.52053000e-01]
[5.68660321e-02 5.00000000e-01 3.47947000e-01]
[9.43133968e-01 5.00000000e-01 6.52053000e-01]
[2.14396643e-01 2.44974244e-34 9.45704449e-01]
[7.85603357e-01 0.00000000e+00 5.42955513e-02]
[7.14396643e-01 5.00000000e-01 9.45704449e-01]
[2.85603357e-01 5.00000000e-01 5.42955513e-02]
[7.26754540e-01 1.13065036e-34 4.18285642e-01]
[2.73245460e-01 5.65325179e-35 5.81714358e-01]
[2.26754540e-01 5.00000000e-01 4.18285642e-01]
[7.73245460e-01 5.00000000e-01 5.81714358e-01]]
cellpar = Cell([[9.028422485787596, 3.609863168602282e-22, -0.0254686511353955], [-6.997043434504636e-22, 2.555073631181638, 2.3923562840565243e-19], [0.4874294144025938, 3.9213756694431525e-19, 4.106491693469701]])
forces = [[ 4.21861277e-10 1.37043237e-28 1.43431139e-09]
[-4.21861277e-10 -1.37043237e-28 -1.43431139e-09]
[ 4.21861277e-10 1.37043237e-28 1.43431139e-09]
[-4.21861277e-10 -1.37043237e-28 -1.43431139e-09]
[ 2.86292694e-09 2.23157877e-28 2.32854805e-09]
[-2.86292694e-09 -2.23157877e-28 -2.32854805e-09]
[ 2.86292694e-09 2.23157877e-28 2.32854805e-09]
[-2.86292694e-09 -2.23157877e-28 -2.32854805e-09]
[-1.06407995e-10 -4.49124362e-29 -4.70162261e-10]
[ 1.06407995e-10 4.49124362e-29 4.70162261e-10]
[-1.06407995e-10 -4.49124362e-29 -4.70162261e-10]
[ 1.06407995e-10 4.49124362e-29 4.70162261e-10]
[ 1.22435319e-09 2.95362645e-29 3.05458075e-10]
[-1.22435319e-09 -2.92843147e-29 -3.05458075e-10]
[ 1.22435319e-09 2.92843147e-29 3.05458075e-10]
[-1.22435319e-09 -2.95362645e-29 -3.05458075e-10]]
stress = [5.03792649e-11 1.60066508e-10 1.15888677e-10 3.77234946e-32
1.35899529e-10 1.06424063e-32]
energy per atom = -7.152383417342854
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0