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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 14:36:19 -9.038867 2.553095
BFGS: 1 14:36:19 -9.201249 2.236317
BFGS: 2 14:36:20 -9.410305 1.955790
BFGS: 3 14:36:20 -9.603690 1.725694
BFGS: 4 14:36:20 -9.774988 1.531647
BFGS: 5 14:36:20 -9.867081 1.355430
BFGS: 6 14:36:20 -10.006751 1.220687
BFGS: 7 14:36:20 -10.126499 1.101545
BFGS: 8 14:36:20 -10.233268 0.996769
BFGS: 9 14:36:20 -10.329309 0.895238
BFGS: 10 14:36:20 -10.415779 0.816433
BFGS: 11 14:36:20 -10.494408 0.743881
BFGS: 12 14:36:20 -10.565932 0.677144
BFGS: 13 14:36:20 -10.630957 0.615790
BFGS: 14 14:36:20 -10.690023 0.559411
BFGS: 15 14:36:20 -10.743623 0.507628
BFGS: 16 14:36:20 -10.792211 0.460088
BFGS: 17 14:36:20 -10.836202 0.416465
BFGS: 18 14:36:20 -10.875979 0.376456
BFGS: 19 14:36:20 -10.911897 0.339782
BFGS: 20 14:36:20 -10.944280 0.306183
BFGS: 21 14:36:20 -10.973427 0.275420
BFGS: 22 14:36:20 -10.999615 0.247271
BFGS: 23 14:36:20 -11.023096 0.221529
BFGS: 24 14:36:20 -11.044103 0.198006
BFGS: 25 14:36:20 -11.062852 0.176526
BFGS: 26 14:36:20 -11.079541 0.156926
BFGS: 27 14:36:20 -11.094349 0.139055
BFGS: 28 14:36:20 -11.107446 0.122776
BFGS: 29 14:36:20 -11.118983 0.107960
BFGS: 30 14:36:20 -11.129102 0.094488
BFGS: 31 14:36:20 -11.137933 0.082252
BFGS: 32 14:36:20 -11.145594 0.071149
BFGS: 33 14:36:20 -11.152194 0.061088
BFGS: 34 14:36:20 -11.157834 0.051981
BFGS: 35 14:36:20 -11.162606 0.043750
BFGS: 36 14:36:20 -11.166593 0.036321
BFGS: 37 14:36:20 -11.169872 0.029626
BFGS: 38 14:36:20 -11.172514 0.023605
BFGS: 39 14:36:20 -11.174585 0.018198
BFGS: 40 14:36:20 -11.176142 0.013354
BFGS: 41 14:36:20 -11.177240 0.011582
BFGS: 42 14:36:20 -11.177929 0.011990
BFGS: 43 14:36:20 -11.178254 0.012498
BFGS: 44 14:36:20 -11.178295 0.012830
BFGS: 45 14:36:20 -11.178298 0.012906
BFGS: 46 14:36:20 -11.178310 0.013084
BFGS: 47 14:36:20 -11.178337 0.013209
BFGS: 48 14:36:20 -11.178408 0.012849
BFGS: 49 14:36:20 -11.178567 0.009707
BFGS: 50 14:36:20 -11.178859 0.021732
BFGS: 51 14:36:20 -11.179158 0.043802
BFGS: 52 14:36:20 -11.179415 0.029121
BFGS: 53 14:36:20 -11.179486 0.012549
BFGS: 54 14:36:20 -11.179487 0.004263
BFGS: 55 14:36:20 -11.179488 0.000041
BFGS: 56 14:36:20 -11.179488 0.000125
BFGS: 57 14:36:20 -11.179488 0.000012
BFGS: 58 14:36:20 -11.179488 0.000000
BFGS: 59 14:36:20 -11.179488 0.000000
Minimization converged after 59 steps.
Maximum force component: 7.915250961019011e-10 eV/Angstrom
Maximum stress component: 8.461229380101276e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O']
basis = [[0.33333333 0.66666667 0.67670507]
[0.66666666 0.33333334 0.17670507]
[0.66666666 0.33333334 0.32329493]
[0.33333333 0.66666667 0.82329493]]
cellpar = Cell([[3.909150078277052, -5.870596421367538e-18, 6.387382201678441e-37], [-1.954575039138526, 3.3854232749938533, 1.5461070787819646e-35], [2.6744536763418227e-35, -2.0174683934660926e-35, 8.393213813610005]])
forces = [[ 1.16068217e-33 5.43340672e-35 -7.91525096e-10]
[-1.25479153e-34 1.90258113e-45 -7.91525096e-10]
[-3.45067671e-34 1.63002201e-34 7.91525096e-10]
[ 6.27395766e-34 -8.69345075e-34 7.91525096e-10]]
stress = [-1.23845169e-12 -1.23845169e-12 -8.46122938e-12 -5.78386215e-33
6.01076587e-33 -3.17737185e-28]
energy per atom = -2.7083882167938356
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0