element(s):
['O']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5258', '3.3934595', '0.67829089']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== Building ASE atoms object with: ====
representative atom symbols = ['O']
representative atom coordinates = [[0.33333333 0.66666667 0.67829089]]
spacegroup = 194
cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]]
=========================================
Step Time Energy fmax
BFGS: 0 16:21:51 -9.543282 2.773272
BFGS: 1 16:21:51 -9.524291 3.591104
BFGS: 2 16:21:51 -9.722276 1.207952
BFGS: 3 16:21:51 -9.776740 1.158456
BFGS: 4 16:21:51 -9.882633 1.054259
BFGS: 5 16:21:51 -9.979963 0.957412
BFGS: 6 16:21:51 -10.069984 0.868137
BFGS: 7 16:21:51 -10.152719 0.786177
BFGS: 8 16:21:51 -10.228228 0.731672
BFGS: 9 16:21:51 -10.296770 0.669838
BFGS: 10 16:21:51 -10.358749 0.604505
BFGS: 11 16:21:51 -10.414639 0.540397
BFGS: 12 16:21:51 -10.464932 0.479895
BFGS: 13 16:21:51 -10.510110 0.424063
BFGS: 14 16:21:51 -10.550624 0.379141
BFGS: 15 16:21:51 -10.586896 0.339579
BFGS: 16 16:21:51 -10.619313 0.303561
BFGS: 17 16:21:51 -10.648231 0.270788
BFGS: 18 16:21:51 -10.673971 0.240987
BFGS: 19 16:21:51 -10.696829 0.213907
BFGS: 20 16:21:51 -10.717075 0.189318
BFGS: 21 16:21:51 -10.734954 0.167008
BFGS: 22 16:21:51 -10.750689 0.146783
BFGS: 23 16:21:51 -10.764485 0.128465
BFGS: 24 16:21:51 -10.776526 0.111890
BFGS: 25 16:21:51 -10.786983 0.096909
BFGS: 26 16:21:51 -10.796009 0.083383
BFGS: 27 16:21:51 -10.803747 0.071186
BFGS: 28 16:21:51 -10.810323 0.060202
BFGS: 29 16:21:51 -10.815856 0.050325
BFGS: 30 16:21:51 -10.820451 0.041457
BFGS: 31 16:21:51 -10.824206 0.033508
BFGS: 32 16:21:51 -10.827209 0.026397
BFGS: 33 16:21:51 -10.829540 0.020047
BFGS: 34 16:21:51 -10.831272 0.014391
BFGS: 35 16:21:51 -10.832473 0.014137
BFGS: 36 16:21:51 -10.833203 0.015907
BFGS: 37 16:21:51 -10.833518 0.017227
BFGS: 38 16:21:51 -10.833543 0.017369
BFGS: 39 16:21:51 -10.833549 0.017251
BFGS: 40 16:21:51 -10.833579 0.016528
BFGS: 41 16:21:51 -10.833639 0.015005
BFGS: 42 16:21:51 -10.833800 0.011303
BFGS: 43 16:21:51 -10.834134 0.029221
BFGS: 44 16:21:52 -10.834570 0.062192
BFGS: 45 16:21:52 -10.835035 0.090965
BFGS: 46 16:21:52 -10.835518 0.067085
BFGS: 47 16:21:52 -10.835616 0.005390
BFGS: 48 16:21:52 -10.835621 0.008566
BFGS: 49 16:21:52 -10.835623 0.005262
BFGS: 50 16:21:52 -10.835624 0.001199
BFGS: 51 16:21:52 -10.835624 0.000066
BFGS: 52 16:21:52 -10.835624 0.000002
BFGS: 53 16:21:52 -10.835624 0.000000
BFGS: 54 16:21:52 -10.835624 0.000000
Minimization converged after 54 steps.
Maximum force component: 6.4260988167583425e-09 eV/Angstrom
Maximum stress component: 1.7099276993787264e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O']
basis = [[0.33333333 0.66666667 0.67222097]
[0.66666666 0.33333334 0.17222097]
[0.66666666 0.33333334 0.32777903]
[0.33333333 0.66666667 0.82777903]]
cellpar = Cell([[3.658180813017924, 1.79098390651799e-17, -1.9877834557326025e-36], [-1.829090406508962, 3.1680775157103342, -2.6418432018647593e-36], [-7.490764943787398e-36, 5.3372958233176285e-36, 8.12836618267774]])
forces = [[ 7.04539997e-34 -1.22029907e-33 6.42609882e-09]
[-1.52650333e-33 1.01691589e-33 6.42609882e-09]
[-2.11361999e-33 2.03383178e-33 -6.42609882e-09]
[ 1.17423333e-34 -2.03383178e-34 -6.42609882e-09]]
stress = [-3.21328988e-12 -3.21328988e-12 1.70992770e-10 -2.55281961e-33
-4.42161327e-33 -7.25319178e-28]
energy per atom = -2.6018243331196476
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0