element(s):
['C', 'O']
AFLOW prototype label:
AB2_oP6_58_a_g
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4189', '1.0212949', '1.1326801', '0.18508616', '0.18705273']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0.18508616 0.18705273 0. ]]
spacegroup = 58
cell = [[4.4189, 0, 0], [0, 4.513, 0], [0, 0, 5.0052]]
=========================================
Step Time Energy fmax
BFGS: 0 14:33:22 -29.535296 27.721366
BFGS: 1 14:33:22 -34.477267 11.614655
BFGS: 2 14:33:22 -35.172216 1.194034
BFGS: 3 14:33:22 -35.172999 1.074585
BFGS: 4 14:33:22 -35.176949 0.089306
BFGS: 5 14:33:22 -35.177168 0.088536
BFGS: 6 14:33:22 -35.181604 0.629561
BFGS: 7 14:33:22 -35.186404 0.879044
BFGS: 8 14:33:22 -35.190952 0.841771
BFGS: 9 14:33:22 -35.194744 0.631613
BFGS: 10 14:33:22 -35.197151 0.311992
BFGS: 11 14:33:22 -35.197774 0.034079
BFGS: 12 14:33:22 -35.197782 0.002017
BFGS: 13 14:33:22 -35.197782 0.002060
BFGS: 14 14:33:22 -35.197781 0.002186
BFGS: 15 14:33:22 -35.197781 0.006413
BFGS: 16 14:33:22 -35.197783 0.017164
BFGS: 17 14:33:22 -35.197788 0.031946
BFGS: 18 14:33:22 -35.197804 0.052721
BFGS: 19 14:33:22 -35.197838 0.069036
BFGS: 20 14:33:22 -35.197888 0.060404
BFGS: 21 14:33:22 -35.197924 0.033927
BFGS: 22 14:33:22 -35.197938 0.014928
BFGS: 23 14:33:22 -35.197942 0.003168
BFGS: 24 14:33:22 -35.197943 0.005841
BFGS: 25 14:33:22 -35.197945 0.012734
BFGS: 26 14:33:22 -35.197949 0.023261
BFGS: 27 14:33:22 -35.197960 0.037224
BFGS: 28 14:33:23 -35.197984 0.048046
BFGS: 29 14:33:23 -35.198014 0.045552
BFGS: 30 14:33:23 -35.198034 0.033821
BFGS: 31 14:33:23 -35.198045 0.013831
BFGS: 32 14:33:23 -35.198048 0.002036
BFGS: 33 14:33:23 -35.198047 0.000251
BFGS: 34 14:33:23 -35.198047 0.000083
BFGS: 35 14:33:23 -35.198047 0.000030
BFGS: 36 14:33:23 -35.198047 0.000032
BFGS: 37 14:33:23 -35.198047 0.000041
BFGS: 38 14:33:23 -35.198047 0.000073
BFGS: 39 14:33:23 -35.198047 0.000134
BFGS: 40 14:33:23 -35.198047 0.000229
BFGS: 41 14:33:23 -35.198047 0.000389
BFGS: 42 14:33:23 -35.198047 0.000666
BFGS: 43 14:33:23 -35.198047 0.001262
BFGS: 44 14:33:23 -35.198047 0.003039
BFGS: 45 14:33:23 -35.198047 0.006753
BFGS: 46 14:33:23 -35.198048 0.007438
BFGS: 47 14:33:23 -35.198050 0.003094
BFGS: 48 14:33:23 -35.198050 0.008920
BFGS: 49 14:33:23 -35.198050 0.002866
BFGS: 50 14:33:23 -35.198050 0.000911
BFGS: 51 14:33:23 -35.198050 0.001826
BFGS: 52 14:33:23 -35.198050 0.001026
BFGS: 53 14:33:23 -35.198050 0.000338
BFGS: 54 14:33:23 -35.198050 0.000011
BFGS: 55 14:33:23 -35.198050 0.000015
BFGS: 56 14:33:23 -35.198050 0.000007
BFGS: 57 14:33:23 -35.198050 0.000000
Minimization converged after 57 steps.
Maximum force component: 5.091969131040002e-09 eV/Angstrom
Maximum stress component: 4.1771444154299286e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'O', 'O', 'O', 'O']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.18930646 0.19234985 0. ]
[0.81069354 0.80765015 0. ]
[0.31069354 0.69234985 0.5 ]
[0.68930646 0.30765015 0.5 ]]
cellpar = Cell([[4.605753434113769, -8.149854838960914e-35, 0.0], [5.435693456339447e-35, 4.777147015706188, 0.0], [0.0, 0.0, 5.141822397681041]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 5.09196913e-09 3.05977010e-09 0.00000000e+00]
[-5.09196913e-09 -3.05977010e-09 -3.96111589e-33]
[-5.09196913e-09 3.05977010e-09 7.92223178e-33]
[ 5.09196913e-09 -3.05977010e-09 0.00000000e+00]]
stress = [-3.57399238e-10 -4.17714442e-10 -2.78336269e-10 0.00000000e+00
0.00000000e+00 -1.43413863e-31]
energy per atom = -5.773955885483144
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0