element(s):
['C']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4675532', '5.0459694', '0.83331463']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0. 0. 0.33331463]]
spacegroup = 166
cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]]
=========================================
Step Time Energy fmax
BFGS: 0 15:55:27 -51.315812 8.3438
BFGS: 1 15:55:27 -52.136000 8.1317
BFGS: 2 15:55:27 -52.917307 3.9076
BFGS: 3 15:55:27 -52.615299 3.5709
BFGS: 4 15:55:27 -52.817496 5.3835
BFGS: 5 15:55:27 -52.537583 8.4465
BFGS: 6 15:55:27 -52.943193 1.1784
BFGS: 7 15:55:27 -52.940872 1.6935
BFGS: 8 15:55:27 -52.946229 0.1844
BFGS: 9 15:55:27 -52.946795 0.1846
BFGS: 10 15:55:27 -52.953980 1.1333
BFGS: 11 15:55:27 -52.960721 1.7145
BFGS: 12 15:55:27 -52.967898 2.1022
BFGS: 13 15:55:27 -52.975437 2.3998
BFGS: 14 15:55:27 -52.983233 2.6477
BFGS: 15 15:55:27 -52.991210 2.8646
BFGS: 16 15:55:27 -52.999318 3.0597
BFGS: 17 15:55:27 -53.007521 3.2378
BFGS: 18 15:55:27 -53.015791 3.4012
BFGS: 19 15:55:27 -53.024103 3.5516
BFGS: 20 15:55:27 -53.032429 3.6896
BFGS: 21 15:55:28 -53.040742 3.8158
BFGS: 22 15:55:28 -53.049012 3.9302
BFGS: 23 15:55:28 -53.057208 4.0327
BFGS: 24 15:55:28 -53.065297 4.1228
BFGS: 25 15:55:28 -53.073243 4.1997
BFGS: 26 15:55:28 -53.081011 4.2624
BFGS: 27 15:55:28 -53.088565 4.3093
BFGS: 28 15:55:28 -53.095871 4.3382
BFGS: 29 15:55:28 -53.102898 4.3461
BFGS: 30 15:55:28 -53.109621 4.3287
BFGS: 31 15:55:28 -53.116027 4.2797
BFGS: 32 15:55:28 -53.122122 4.1899
BFGS: 33 15:55:28 -53.127938 4.0448
BFGS: 34 15:55:28 -53.133565 3.8195
BFGS: 35 15:55:28 -53.139178 3.4674
BFGS: 36 15:55:28 -53.145132 2.8808
BFGS: 37 15:55:28 -53.152148 1.6629
BFGS: 38 15:55:28 -53.156523 0.7125
BFGS: 39 15:55:29 -53.159502 0.0389
BFGS: 40 15:55:29 -53.159934 0.0747
BFGS: 41 15:55:29 -53.159967 0.0139
BFGS: 42 15:55:29 -53.159968 0.0009
BFGS: 43 15:55:29 -53.159968 0.0003
BFGS: 44 15:55:29 -53.159968 0.0005
BFGS: 45 15:55:29 -53.159968 0.0002
BFGS: 46 15:55:29 -53.159968 0.0000
BFGS: 47 15:55:29 -53.159968 0.0000
BFGS: 48 15:55:29 -53.159968 0.0000
BFGS: 49 15:55:29 -53.159968 0.0000
Minimization converged after 49 steps.
Maximum force component: 2.539129012620618e-10 eV/Angstrom
Maximum stress component: 1.2558803783166784e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 3.33312927e-01]
[0.00000000e+00 1.00000000e+00 6.66687073e-01]
[6.66666667e-01 3.33333333e-01 6.66646261e-01]
[6.66666667e-01 3.33333333e-01 2.04061221e-05]
[3.33333333e-01 6.66666667e-01 9.99979594e-01]
[3.33333333e-01 6.66666667e-01 3.33353739e-01]]
cellpar = Cell([[2.5114666095420017, -1.9129739491810945e-17, -2.7336248830802363e-16], [-1.2557333047710009, 2.1749938846197487, -2.714661803241515e-15], [-1.7932270904364735e-15, -1.6589462827394108e-14, 9.711712200435404]])
forces = [[ 4.68841010e-26 4.33731632e-25 -2.53912901e-10]
[-4.68839566e-26 -4.33731823e-25 2.53912901e-10]
[ 4.68839566e-26 4.33731823e-25 -2.53912901e-10]
[-4.68841767e-26 -4.33731823e-25 2.53912901e-10]
[ 4.68835163e-26 4.33731823e-25 -2.53912901e-10]
[-4.68836952e-26 -4.33732204e-25 2.53912901e-10]]
stress = [ 1.25588038e-10 1.25588038e-10 -5.00108005e-14 2.14434044e-25
2.32337359e-26 3.88002970e-26]
energy per atom = -8.757103171501516
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0