element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
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. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 14:34:44 -117.021725 0.5829
BFGS: 1 14:34:44 -117.035398 0.2599
BFGS: 2 14:34:44 -117.039172 0.2399
BFGS: 3 14:34:44 -117.044386 0.2021
BFGS: 4 14:34:44 -117.047618 0.1705
BFGS: 5 14:34:44 -117.050170 0.1378
BFGS: 6 14:34:44 -117.052830 0.1200
BFGS: 7 14:34:44 -117.055210 0.0915
BFGS: 8 14:34:44 -117.056135 0.0448
BFGS: 9 14:34:44 -117.056284 0.0246
BFGS: 10 14:34:44 -117.056317 0.0218
BFGS: 11 14:34:44 -117.056376 0.0201
BFGS: 12 14:34:44 -117.056482 0.0333
BFGS: 13 14:34:44 -117.056610 0.0334
BFGS: 14 14:34:44 -117.056682 0.0168
BFGS: 15 14:34:44 -117.056697 0.0033
BFGS: 16 14:34:44 -117.056698 0.0002
BFGS: 17 14:34:44 -117.056698 0.0000
BFGS: 18 14:34:44 -117.056698 0.0000
BFGS: 19 14:34:44 -117.056698 0.0000
BFGS: 20 14:34:44 -117.056698 0.0000
Minimization converged after 20 steps.
Maximum force component: 1.5870700309505996e-09 eV/Angstrom
Maximum stress component: 8.209295413898167e-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']
basis = [[0.00000000e+00 0.00000000e+00 4.68750000e-02]
[1.74925350e-35 2.41172420e-35 5.46875000e-01]
[0.00000000e+00 0.00000000e+00 9.53125000e-01]
[2.27304942e-35 7.24666229e-36 4.53125000e-01]
[3.33333333e-01 6.66666667e-01 7.81250000e-02]
[6.66666667e-01 3.33333333e-01 5.78125000e-01]
[6.66666667e-01 3.33333333e-01 9.21875000e-01]
[3.33333333e-01 6.66666667e-01 4.21875000e-01]
[3.33333333e-01 6.66666667e-01 1.71875000e-01]
[6.66666667e-01 3.33333333e-01 6.71875000e-01]
[6.66666667e-01 3.33333333e-01 8.28125000e-01]
[3.33333333e-01 6.66666667e-01 3.28125000e-01]
[3.33333333e-01 6.66666667e-01 7.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.03125000e-01]
[3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar = Cell([[2.517381112118651, -1.0240731218533521e-18, -2.6788827925040865e-35], [-1.2586905560593256, 2.1801159941018726, -5.363791108395073e-35], [-1.7600811887626383e-34, -5.109498858046373e-34, 16.443464567496097]])
forces = [[-2.97490371e-46 -8.63611701e-46 2.77928791e-11]
[-2.97490371e-46 -8.63611701e-46 2.77928791e-11]
[ 2.97490371e-46 8.63611701e-46 -2.77928791e-11]
[ 2.97490371e-46 8.63611701e-46 -2.77928791e-11]
[-3.30977257e-31 3.37098564e-45 -1.08481224e-10]
[-3.30977257e-31 3.37098564e-45 -1.08481224e-10]
[-1.16116504e-45 -3.37085100e-45 1.08481224e-10]
[-4.96465886e-31 2.86634713e-31 1.08481224e-10]
[-1.82037491e-30 5.73269426e-31 -1.58707003e-09]
[ 1.65488629e-30 -5.73269426e-31 -1.58707003e-09]
[ 9.92931771e-31 -1.71980828e-30 1.58707003e-09]
[ 4.96465886e-31 8.59904138e-31 1.58707003e-09]
[-1.98586354e-30 1.14653885e-30 1.05346265e-09]
[-1.65488629e-31 -8.59904138e-31 1.05346265e-09]
[-8.08311499e-31 5.40132447e-31 -1.05346265e-09]
[-1.98586354e-30 1.14653885e-30 -1.05346265e-09]]
stress = [-8.20929541e-11 -8.20929541e-11 -7.15415676e-11 -5.11567437e-42
6.35238604e-33 -7.70146097e-27]
energy per atom = -7.3160436235056645
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0