element(s):
['C', 'N']
AFLOW prototype label:
A11B4_tP15_111_abcmn_n
Parameter names:
['a', 'c/a', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0. 0. 0.5 ]
[0. 0.5 0.75672018]
[0.25529038 0.25529038 0.62795568]
[0.23666293 0.23666293 0.12490625]]
spacegroup = 111
cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]]
=========================================
Step Time Energy fmax
BFGS: 0 13:53:53 -106.604137 12.1654
BFGS: 1 13:53:54 -110.432102 11.7028
BFGS: 2 13:53:54 -109.469542 7.2676
BFGS: 3 13:53:54 -110.301041 7.7454
BFGS: 4 13:53:54 -111.236187 11.6660
BFGS: 5 13:53:54 -111.206905 7.6628
BFGS: 6 13:53:54 -111.175041 4.4741
BFGS: 7 13:53:54 -111.649760 2.7153
BFGS: 8 13:53:54 -110.950100 10.5895
BFGS: 9 13:53:54 -111.715605 9.4477
BFGS: 10 13:53:54 -111.049020 4.8450
BFGS: 11 13:53:55 -111.422629 4.7791
BFGS: 12 13:53:55 -111.312380 11.9738
BFGS: 13 13:53:55 -111.630288 4.1234
BFGS: 14 13:53:55 -111.728127 3.5705
BFGS: 15 13:53:55 -110.473710 11.2875
BFGS: 16 13:53:55 -111.777841 4.2723
BFGS: 17 13:53:55 -111.592335 4.0265
BFGS: 18 13:53:55 -111.737280 3.4911
BFGS: 19 13:53:55 -110.249516 11.4170
BFGS: 20 13:53:55 -111.744707 8.7961
BFGS: 21 13:53:56 -111.093853 4.4957
BFGS: 22 13:53:56 -111.434997 4.4616
BFGS: 23 13:53:56 -111.075356 10.3318
BFGS: 24 13:53:56 -111.664799 3.8822
BFGS: 25 13:53:56 -111.770482 3.1792
BFGS: 26 13:53:56 -110.645500 11.0149
BFGS: 27 13:53:57 -111.782544 5.8147
BFGS: 28 13:53:57 -111.428227 4.3846
BFGS: 29 13:53:58 -111.655950 3.7827
BFGS: 30 13:53:58 -111.004751 10.4419
BFGS: 31 13:53:59 -111.784420 3.0360
BFGS: 32 13:53:59 -111.812111 1.4915
BFGS: 33 13:53:59 -111.825714 1.1016
BFGS: 34 13:54:00 -111.829026 0.2791
BFGS: 35 13:54:00 -111.831900 0.7125
BFGS: 36 13:54:00 -111.834934 0.9377
BFGS: 37 13:54:01 -111.839526 0.5514
BFGS: 38 13:54:01 -111.841516 0.2212
BFGS: 39 13:54:02 -111.845898 0.4757
BFGS: 40 13:54:02 -111.848953 0.6832
BFGS: 41 13:54:02 -111.838177 0.5147
BFGS: 42 13:54:03 -111.838753 0.1540
BFGS: 43 13:54:03 -111.838795 0.0121
BFGS: 44 13:54:03 -111.838795 0.0049
BFGS: 45 13:54:04 -111.838795 0.0005
BFGS: 46 13:54:04 -111.838795 0.0001
BFGS: 47 13:54:05 -111.838795 0.0000
BFGS: 48 13:54:05 -111.838795 0.0000
BFGS: 49 13:54:06 -111.838795 0.0000
BFGS: 50 13:54:06 -111.838795 0.0000
BFGS: 51 13:54:06 -111.838795 0.0000
BFGS: 52 13:54:07 -111.838795 0.0000
BFGS: 53 13:54:07 -111.838795 0.0000
BFGS: 54 13:54:07 -111.838795 0.0000
BFGS: 55 13:54:08 -111.838795 0.0000
BFGS: 56 13:54:08 -111.838795 0.0000
BFGS: 57 13:54:08 -111.838795 0.0000
Minimization converged after 57 steps.
Maximum force component: 3.31780100239964e-09 eV/Angstrom
Maximum stress component: 1.1589928224835757e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N']
basis = [[0.00000000e+00 0.00000000e+00 3.07973251e-68]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 4.33784962e-34 5.00000000e-01]
[2.14762422e-34 5.00000000e-01 7.59595869e-01]
[5.00000000e-01 5.42231203e-35 2.40404131e-01]
[2.22285609e-34 5.00000000e-01 2.40404131e-01]
[5.00000000e-01 1.51824737e-33 7.59595869e-01]
[2.55922709e-01 2.55922709e-01 6.26813542e-01]
[7.44077291e-01 7.44077291e-01 6.26813542e-01]
[2.55922709e-01 7.44077291e-01 3.73186458e-01]
[7.44077291e-01 2.55922709e-01 3.73186458e-01]
[2.32702336e-01 2.32702336e-01 1.29143620e-01]
[7.67297664e-01 7.67297664e-01 1.29143620e-01]
[2.32702336e-01 7.67297664e-01 8.70856380e-01]
[7.67297664e-01 2.32702336e-01 8.70856380e-01]]
cellpar = Cell([[3.5518611511555873, -1.3156135651468348e-34, -5.32821308633364e-38], [1.1085638815556182e-34, 3.5518611511555864, -2.604714633235852e-18], [-1.021608186675317e-36, -5.061061858623517e-18, 7.226353857939042]])
forces = [[ 1.75120275e-30 -6.48647567e-65 -2.62701187e-68]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.09312838e-65 3.50240550e-31 -2.56844693e-49]
[ 7.00481101e-31 -2.32085900e-27 3.31780100e-09]
[ 4.69046041e-46 2.32366093e-27 -3.31780100e-09]
[-1.05072165e-30 2.32225997e-27 -3.31780100e-09]
[-4.69046041e-46 -2.32366093e-27 3.31780100e-09]
[ 2.98332603e-09 2.98332603e-09 6.21079193e-10]
[-2.98332603e-09 -2.98332603e-09 6.21079193e-10]
[ 2.98332603e-09 -2.98332603e-09 -6.21079193e-10]
[-2.98332603e-09 2.98332603e-09 -6.21079193e-10]
[-5.62598924e-10 -5.62598924e-10 1.50031437e-09]
[ 5.62598924e-10 5.62598924e-10 1.50031437e-09]
[-5.62598924e-10 5.62598924e-10 -1.50031437e-09]
[ 5.62598924e-10 -5.62598924e-10 -1.50031437e-09]]
stress = [ 2.26397610e-12 2.26397610e-12 1.15899282e-10 8.29619504e-27
-6.75022142e-47 -8.57747272e-63]
energy per atom = -7.3525798713706765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0