element(s):
['Ce', 'O']
AFLOW prototype label:
A2B3_mC10_5_c_ac
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.9309', '0.57759196', '0.29974659', '89.7304', '0.4944761', '0.33338899', '0.00017590163', '0.51312145', '0.74682047', '0.25258605', '0.99549564']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'O', 'O']
representative atom coordinates = [[6.6661101e-01 1.7590163e-04 4.8687855e-01]
[0.0000000e+00 4.9447610e-01 0.0000000e+00]
[2.5317953e-01 2.5258605e-01 4.5043600e-03]]
spacegroup = 5
cell = [[10.9309, 0, 0], [0, 6.3136, 0], [0.015417211317184, 0, 3.2764637278009]]
=========================================
Step Time Energy fmax
BFGS: 0 15:14:19 -65.129624 0.8728
BFGS: 1 15:14:19 -65.153414 0.8347
BFGS: 2 15:14:19 -65.236457 0.6825
BFGS: 3 15:14:19 -65.300612 0.5328
BFGS: 4 15:14:19 -65.346726 0.3830
BFGS: 5 15:14:19 -65.375986 0.3316
BFGS: 6 15:14:19 -65.390593 0.4519
BFGS: 7 15:14:19 -65.395522 0.4677
BFGS: 8 15:14:19 -65.405675 0.4216
BFGS: 9 15:14:19 -65.417452 0.2661
BFGS: 10 15:14:19 -65.424341 0.0772
BFGS: 11 15:14:19 -65.425579 0.0266
BFGS: 12 15:14:19 -65.425667 0.0213
BFGS: 13 15:14:20 -65.425707 0.0176
BFGS: 14 15:14:20 -65.425785 0.0163
BFGS: 15 15:14:20 -65.425873 0.0233
BFGS: 16 15:14:20 -65.425981 0.0310
BFGS: 17 15:14:20 -65.426111 0.0329
BFGS: 18 15:14:20 -65.426256 0.0250
BFGS: 19 15:14:20 -65.426354 0.0102
BFGS: 20 15:14:20 -65.426381 0.0074
BFGS: 21 15:14:20 -65.426385 0.0065
BFGS: 22 15:14:20 -65.426388 0.0055
BFGS: 23 15:14:20 -65.426397 0.0041
BFGS: 24 15:14:20 -65.426410 0.0036
BFGS: 25 15:14:20 -65.426421 0.0036
BFGS: 26 15:14:20 -65.426426 0.0038
BFGS: 27 15:14:20 -65.426429 0.0034
BFGS: 28 15:14:20 -65.426432 0.0025
BFGS: 29 15:14:20 -65.426435 0.0023
BFGS: 30 15:14:20 -65.426435 0.0018
BFGS: 31 15:14:20 -65.426435 0.0016
BFGS: 32 15:14:20 -65.426434 0.0016
BFGS: 33 15:14:20 -65.426434 0.0016
BFGS: 34 15:14:20 -65.426435 0.0018
BFGS: 35 15:14:20 -65.426436 0.0020
BFGS: 36 15:14:20 -65.426439 0.0016
BFGS: 37 15:14:20 -65.426441 0.0014
BFGS: 38 15:14:20 -65.426442 0.0014
BFGS: 39 15:14:20 -65.426443 0.0015
BFGS: 40 15:14:20 -65.426444 0.0018
BFGS: 41 15:14:20 -65.426447 0.0024
BFGS: 42 15:14:20 -65.426453 0.0030
BFGS: 43 15:14:20 -65.426460 0.0031
BFGS: 44 15:14:20 -65.426465 0.0019
BFGS: 45 15:14:20 -65.426465 0.0009
BFGS: 46 15:14:20 -65.426465 0.0004
BFGS: 47 15:14:20 -65.426465 0.0005
BFGS: 48 15:14:20 -65.426465 0.0005
BFGS: 49 15:14:20 -65.426465 0.0005
BFGS: 50 15:14:20 -65.426465 0.0005
BFGS: 51 15:14:20 -65.426465 0.0004
BFGS: 52 15:14:20 -65.426465 0.0003
BFGS: 53 15:14:20 -65.426465 0.0003
BFGS: 54 15:14:20 -65.426465 0.0003
BFGS: 55 15:14:20 -65.426465 0.0003
BFGS: 56 15:14:20 -65.426465 0.0003
BFGS: 57 15:14:20 -65.426465 0.0003
BFGS: 58 15:14:20 -65.426466 0.0002
BFGS: 59 15:14:20 -65.426466 0.0001
BFGS: 60 15:14:20 -65.426466 0.0000
BFGS: 61 15:14:20 -65.426466 0.0000
BFGS: 62 15:14:20 -65.426466 0.0000
BFGS: 63 15:14:20 -65.426466 0.0000
BFGS: 64 15:14:20 -65.426466 0.0000
BFGS: 65 15:14:20 -65.426466 0.0000
BFGS: 66 15:14:20 -65.426466 0.0000
BFGS: 67 15:14:20 -65.426466 0.0000
Minimization converged after 67 steps.
Maximum force component: 5.157300570507405e-09 eV/Angstrom
Maximum stress component: 1.0471185924502396e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[6.66666667e-01 2.23640926e-10 5.00000000e-01]
[3.33333333e-01 2.23640926e-10 5.00000000e-01]
[1.66666667e-01 5.00000000e-01 5.00000000e-01]
[8.33333333e-01 5.00000000e-01 5.00000000e-01]
[1.62794582e-16 5.00002820e-01 1.00000000e+00]
[5.00000000e-01 2.82027521e-06 1.00000000e+00]
[2.49998590e-01 2.49998591e-01 1.68919373e-09]
[7.50001410e-01 2.49998591e-01 9.99999998e-01]
[7.49998590e-01 7.49998591e-01 1.68919373e-09]
[2.50001410e-01 7.49998591e-01 9.99999998e-01]]
cellpar = Cell([[10.576879884263635, 1.7967491189358573e-19, -0.024883920734543888], [1.0527627232409084e-19, 6.106581349594717, -4.2814757711553395e-18], [0.007744429066692725, -2.2493801302072358e-18, 3.29176298793335]])
forces = [[ 4.89897872e-10 4.97175320e-09 -3.24897020e-10]
[-4.89897872e-10 4.97175320e-09 3.24897020e-10]
[ 4.89897872e-10 4.97175320e-09 -3.24897020e-10]
[-4.89897872e-10 4.97175320e-09 3.24897020e-10]
[ 6.39762479e-30 3.71096120e-10 -2.60184702e-28]
[ 6.39762479e-30 3.71096120e-10 -2.60184702e-28]
[ 2.20221172e-09 -5.15730057e-09 -4.08932898e-09]
[-2.20221172e-09 -5.15730057e-09 4.08932898e-09]
[ 2.20221172e-09 -5.15730057e-09 -4.08932898e-09]
[-2.20221172e-09 -5.15730057e-09 4.08932898e-09]]
stress = [-1.04711859e-10 -5.68831840e-11 6.13915385e-11 6.47061664e-31
-3.73732597e-11 1.47688379e-30]
energy per atom = -6.477454798982443
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B3_mC10_5_c_ac, while relaxed is A2B3_hP5_191_d_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.