element(s):
['C', 'N']
AFLOW prototype label:
AB2_hP6_164_c_2d
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.363', '4.5256877', '0.073825071', '0.46689141', '0.87828925']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N', 'N']
representative atom coordinates = [[0. 0. 0.07382507]
[0.33333333 0.66666667 0.53310859]
[0.33333333 0.66666667 0.12171075]]
spacegroup = 164
cell = [[2.363, 0, 0], [-1.1815, 2.0464180291426, 0], [0, 0, 10.6942]]
=========================================
Step Time Energy fmax
BFGS: 0 13:25:06 -22.833334 16.1293
BFGS: 1 13:25:06 -25.960871 13.4619
BFGS: 2 13:25:06 -28.667826 10.3242
BFGS: 3 13:25:06 -29.654325 5.7100
BFGS: 4 13:25:06 -30.701825 5.0232
BFGS: 5 13:25:07 -31.350889 3.4934
BFGS: 6 13:25:07 -31.821373 3.2810
BFGS: 7 13:25:07 -32.141531 2.5765
BFGS: 8 13:25:07 -32.371393 1.2938
BFGS: 9 13:25:07 -32.482068 0.5859
BFGS: 10 13:25:07 -32.496354 0.5174
BFGS: 11 13:25:07 -32.497640 0.7639
BFGS: 12 13:25:07 -32.498889 0.1428
BFGS: 13 13:25:07 -32.499428 0.1587
BFGS: 14 13:25:07 -32.499687 0.1317
BFGS: 15 13:25:07 -32.499962 0.0922
BFGS: 16 13:25:07 -32.500579 0.1683
BFGS: 17 13:25:07 -32.502133 0.2837
BFGS: 18 13:25:07 -32.504851 0.3925
BFGS: 19 13:25:07 -32.507739 0.4558
BFGS: 20 13:25:07 -32.510745 0.4922
BFGS: 21 13:25:07 -32.513821 0.6698
BFGS: 22 13:25:07 -32.517035 0.9175
BFGS: 23 13:25:08 -32.520624 1.1552
BFGS: 24 13:25:08 -32.524984 1.3406
BFGS: 25 13:25:08 -32.530509 1.4232
BFGS: 26 13:25:08 -32.537145 1.3839
BFGS: 27 13:25:08 -32.544073 1.2818
BFGS: 28 13:25:08 -32.550969 1.1996
BFGS: 29 13:25:08 -32.556883 1.2280
BFGS: 30 13:25:08 -32.562718 0.9140
BFGS: 31 13:25:08 -32.565379 1.5734
BFGS: 32 13:25:08 -32.569671 1.1882
BFGS: 33 13:25:08 -32.573546 1.2398
BFGS: 34 13:25:08 -32.578655 0.9720
BFGS: 35 13:25:08 -32.582951 0.9896
BFGS: 36 13:25:08 -32.588421 0.3480
BFGS: 37 13:25:08 -32.590059 0.7097
BFGS: 38 13:25:09 -32.591348 0.0909
BFGS: 39 13:25:09 -32.591545 0.0755
BFGS: 40 13:25:09 -32.591679 0.0113
BFGS: 41 13:25:09 -32.591692 0.0151
BFGS: 42 13:25:09 -32.591692 0.0077
BFGS: 43 13:25:09 -32.591691 0.0007
BFGS: 44 13:25:09 -32.591691 0.0001
BFGS: 45 13:25:09 -32.591691 0.0001
BFGS: 46 13:25:09 -32.591691 0.0000
BFGS: 47 13:25:09 -32.591691 0.0000
BFGS: 48 13:25:09 -32.591691 0.0000
BFGS: 49 13:25:09 -32.591691 0.0000
Minimization converged after 49 steps.
Maximum force component: 3.926614425434916e-09 eV/Angstrom
Maximum stress component: 3.38783442453675e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'N', 'N', 'N', 'N']
basis = [[1.42683519e-34 6.17147843e-34 9.22234578e-02]
[1.10324124e-33 0.00000000e+00 9.07776542e-01]
[3.33333333e-01 6.66666667e-01 5.16025580e-01]
[6.66666667e-01 3.33333333e-01 4.83974420e-01]
[3.33333333e-01 6.66666667e-01 1.32620699e-01]
[6.66666667e-01 3.33333333e-01 8.67379301e-01]]
cellpar = Cell([[2.5457408687018046, -1.1827369171880745e-17, -1.359515735475564e-22], [-1.2728704343509023, 2.204676263748027, -2.7190314709513597e-22], [-4.671635131767534e-22, -1.348584900440871e-21, 8.578190160839005]])
forces = [[-2.13841260e-31 -6.17306544e-31 3.92661443e-09]
[ 2.13841260e-31 6.17306544e-31 -3.92661443e-09]
[-3.21022975e-31 -5.40228413e-31 -2.51249931e-10]
[-3.48388841e-31 -6.19226863e-31 2.51249931e-10]
[-1.57397402e-31 -4.54367162e-31 2.89017615e-09]
[ 1.57397402e-31 4.54367162e-31 -2.89017615e-09]]
stress = [-3.38783442e-10 -3.38783442e-10 -2.72069238e-10 -6.11054786e-30
-2.11675587e-30 -9.71307886e-26]
energy per atom = -5.327936099161136
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0