element(s):
['C', 'O']
AFLOW prototype label:
AB2_tP6_136_a_f
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.4994', '1.0871005', '0.1845804']
Parameter values for parameter set 1:
['4.3112', '1.1971377', '0.80719967']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0.1845804 0.1845804 0. ]]
spacegroup = 136
cell = [[4.4994, 0, 0], [0, 4.4994, 0], [0, 0, 4.8913]]
=========================================
Step Time Energy fmax
BFGS: 0 16:22:34 -21.487464 68.485358
BFGS: 1 16:22:34 -34.457017 33.974396
BFGS: 2 16:22:34 -34.213650 14.262005
BFGS: 3 16:22:34 -35.199579 15.811590
BFGS: 4 16:22:34 -31.448991 61.883291
BFGS: 5 16:22:34 -35.797514 9.743325
BFGS: 6 16:22:34 -35.936899 1.624940
BFGS: 7 16:22:34 -35.939852 0.395522
BFGS: 8 16:22:34 -35.940070 0.048714
BFGS: 9 16:22:34 -35.940132 0.051654
BFGS: 10 16:22:34 -35.941059 0.527646
BFGS: 11 16:22:34 -35.942463 0.898685
BFGS: 12 16:22:34 -35.944525 1.043564
BFGS: 13 16:22:34 -35.946394 0.909586
BFGS: 14 16:22:35 -35.947766 0.574421
BFGS: 15 16:22:35 -35.948244 0.039686
BFGS: 16 16:22:35 -35.948271 0.070679
BFGS: 17 16:22:35 -35.948283 0.037707
BFGS: 18 16:22:35 -35.948287 0.004629
BFGS: 19 16:22:35 -35.948288 0.012575
BFGS: 20 16:22:35 -35.948292 0.043299
BFGS: 21 16:22:35 -35.948300 0.084736
BFGS: 22 16:22:35 -35.948324 0.155342
BFGS: 23 16:22:35 -35.948379 0.260330
BFGS: 24 16:22:35 -35.948494 0.399874
BFGS: 25 16:22:35 -35.948677 0.508403
BFGS: 26 16:22:35 -35.948947 0.487593
BFGS: 27 16:22:35 -35.949332 0.298775
BFGS: 28 16:22:35 -35.949645 0.209779
BFGS: 29 16:22:35 -35.949771 0.073257
BFGS: 30 16:22:35 -35.949747 0.251144
BFGS: 31 16:22:35 -35.949821 0.016740
BFGS: 32 16:22:35 -35.949828 0.003385
BFGS: 33 16:22:35 -35.949829 0.010411
BFGS: 34 16:22:35 -35.949829 0.003124
BFGS: 35 16:22:35 -35.949829 0.000006
BFGS: 36 16:22:35 -35.949829 0.000000
BFGS: 37 16:22:35 -35.949829 0.000000
BFGS: 38 16:22:35 -35.949829 0.000000
Minimization converged after 38 steps.
Maximum force component: 7.547751301191906e-10 eV/Angstrom
Maximum stress component: 2.3313453798904837e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'O', 'O', 'O', 'O']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.97638101e-01 1.97638101e-01 0.00000000e+00]
[8.02361899e-01 8.02361899e-01 5.80154057e-33]
[3.02361899e-01 6.97638101e-01 5.00000000e-01]
[6.97638101e-01 3.02361899e-01 5.00000000e-01]]
cellpar = Cell([[4.4675636849338085, 5.3361745702346376e-34, -6.840588044746614e-32], [-2.1433751339408864e-34, 4.467563684933805, 5.674579287453193e-17], [-3.361892442198467e-33, 5.990564484680958e-17, 5.3114993754351225]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.54775130e-10 -7.54775130e-10 -9.58695098e-27]
[ 7.54775130e-10 7.54775130e-10 9.58694874e-27]
[ 7.54775130e-10 -7.54775130e-10 -9.58694887e-27]
[-7.54775130e-10 7.54775130e-10 9.58695079e-27]]
stress = [ 2.33134538e-11 2.33134538e-11 6.92148647e-13 2.64864240e-27
-1.29859158e-34 6.58394385e-50]
energy per atom = -5.884171776304285
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0.80719967 0.80719967 0. ]]
spacegroup = 136
cell = [[4.3112, 0, 0], [0, 4.3112, 0], [0, 0, 5.1611]]
=========================================
Step Time Energy fmax
BFGS: 0 16:22:36 -21.758934 68.481949
BFGS: 1 16:22:36 -34.589729 32.774609
BFGS: 2 16:22:36 -34.367816 14.760799
BFGS: 3 16:22:36 -35.343795 15.336725
BFGS: 4 16:22:36 -30.482337 61.583830
BFGS: 5 16:22:36 -35.878033 6.809491
BFGS: 6 16:22:36 -35.939810 0.122187
BFGS: 7 16:22:36 -35.939893 0.048041
BFGS: 8 16:22:36 -35.940095 0.204629
BFGS: 9 16:22:36 -35.940765 0.568940
BFGS: 10 16:22:36 -35.942186 0.981935
BFGS: 11 16:22:36 -35.944763 1.224818
BFGS: 12 16:22:36 -35.947171 1.099284
BFGS: 13 16:22:36 -35.949000 0.718611
BFGS: 14 16:22:36 -35.949684 0.093548
BFGS: 15 16:22:36 -35.949718 0.116950
BFGS: 16 16:22:36 -35.949747 0.058453
BFGS: 17 16:22:36 -35.949752 0.010047
BFGS: 18 16:22:36 -35.949752 0.001377
BFGS: 19 16:22:36 -35.949752 0.002884
BFGS: 20 16:22:36 -35.949752 0.009049
BFGS: 21 16:22:36 -35.949752 0.017153
BFGS: 22 16:22:36 -35.949754 0.030930
BFGS: 23 16:22:36 -35.949758 0.050729
BFGS: 24 16:22:36 -35.949769 0.076073
BFGS: 25 16:22:36 -35.949788 0.094729
BFGS: 26 16:22:36 -35.949814 0.078276
BFGS: 27 16:22:36 -35.949828 0.019457
BFGS: 28 16:22:36 -35.949829 0.000400
BFGS: 29 16:22:36 -35.949829 0.000024
BFGS: 30 16:22:36 -35.949829 0.000028
BFGS: 31 16:22:36 -35.949829 0.000004
BFGS: 32 16:22:36 -35.949829 0.000000
BFGS: 33 16:22:36 -35.949829 0.000000
Minimization converged after 33 steps.
Maximum force component: 6.315781838975948e-10 eV/Angstrom
Maximum stress component: 2.3765549536319037e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'O', 'O', 'O', 'O']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[8.02361899e-01 8.02361899e-01 0.00000000e+00]
[1.97638101e-01 1.97638101e-01 7.63265181e-33]
[6.97638101e-01 3.02361899e-01 5.00000000e-01]
[3.02361899e-01 6.97638101e-01 5.00000000e-01]]
cellpar = Cell([[4.467563684549224, -1.4878144766252714e-33, -1.6009249263436024e-31], [1.8629750796681647e-33, 4.467563684549225, 3.901409471413804e-18], [5.425361032072104e-32, 4.94186193320621e-18, 5.3114993760570925]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-6.31578184e-10 -6.31578184e-10 -5.51541127e-28]
[ 6.31578184e-10 6.31578184e-10 5.51541127e-28]
[ 6.31578184e-10 -6.31578184e-10 -5.51541127e-28]
[-6.31578184e-10 6.31578184e-10 5.51541127e-28]]
stress = [-2.37655495e-11 -2.37655495e-11 1.70821149e-12 -1.67256350e-27
-5.19436630e-34 5.12694527e-50]
energy per atom = -5.884171776304278
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0