element(s):
['Ce', 'O']
AFLOW prototype label:
A2B3_mC10_12_i_ai
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8387', '0.57525553', '0.89707108', '90.2348', '0.33327696', '0.75272303', '0.33353379', '0.3535177']
model name:
Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'O', 'O']
representative atom coordinates = [[0.66672304 0. 0.24727697]
[0. 0. 0. ]
[0.66646621 0. 0.6464823 ]]
spacegroup = 12
cell = [[6.8387, 0, 0], [0, 3.934, 0], [-0.025140542993783, 0, 6.1347484865394]]
=========================================
Step Time Energy fmax
BFGS: 0 13:34:22 -72.775961 1.278584
BFGS: 1 13:34:22 -72.846351 1.224616
BFGS: 2 13:34:22 -72.983660 1.066146
BFGS: 3 13:34:22 -73.074946 0.896258
BFGS: 4 13:34:23 -73.143184 0.725329
BFGS: 5 13:34:23 -73.201148 0.743195
BFGS: 6 13:34:23 -73.253969 0.732222
BFGS: 7 13:34:23 -73.302180 0.618412
BFGS: 8 13:34:23 -73.343634 0.542257
BFGS: 9 13:34:23 -73.374556 0.495071
BFGS: 10 13:34:23 -73.387897 0.432974
BFGS: 11 13:34:24 -73.400601 0.355043
BFGS: 12 13:34:24 -73.412503 0.280504
BFGS: 13 13:34:24 -73.421176 0.216583
BFGS: 14 13:34:24 -73.426706 0.182851
BFGS: 15 13:34:24 -73.430495 0.162409
BFGS: 16 13:34:24 -73.433716 0.135420
BFGS: 17 13:34:25 -73.436696 0.126246
BFGS: 18 13:34:25 -73.438316 0.064878
BFGS: 19 13:34:25 -73.438643 0.018181
BFGS: 20 13:34:25 -73.438675 0.014464
BFGS: 21 13:34:25 -73.438696 0.015066
BFGS: 22 13:34:25 -73.438763 0.017518
BFGS: 23 13:34:25 -73.438909 0.023526
BFGS: 24 13:34:25 -73.439240 0.038057
BFGS: 25 13:34:25 -73.439862 0.065468
BFGS: 26 13:34:25 -73.440956 0.116315
BFGS: 27 13:34:25 -73.442796 0.184490
BFGS: 28 13:34:25 -73.445359 0.242537
BFGS: 29 13:34:25 -73.448811 0.290734
BFGS: 30 13:34:25 -73.453151 0.329845
BFGS: 31 13:34:25 -73.458385 0.360475
BFGS: 32 13:34:25 -73.458886 0.394214
BFGS: 33 13:34:25 -73.470312 0.381365
BFGS: 34 13:34:25 -73.489096 0.372580
BFGS: 35 13:34:25 -73.507113 0.357616
BFGS: 36 13:34:25 -73.523617 0.336034
BFGS: 37 13:34:25 -73.539658 0.305808
BFGS: 38 13:34:25 -73.554755 0.270386
BFGS: 39 13:34:26 -73.567853 0.232556
BFGS: 40 13:34:26 -73.580566 0.184567
BFGS: 41 13:34:26 -73.590483 0.162896
BFGS: 42 13:34:26 -73.599343 0.141664
BFGS: 43 13:34:26 -73.604390 0.118041
BFGS: 44 13:34:26 -73.607230 0.077588
BFGS: 45 13:34:26 -73.607913 0.065964
BFGS: 46 13:34:26 -73.608477 0.051398
BFGS: 47 13:34:26 -73.609469 0.033811
BFGS: 48 13:34:26 -73.609571 0.030810
BFGS: 49 13:34:26 -73.609685 0.027524
BFGS: 50 13:34:26 -73.609741 0.029763
BFGS: 51 13:34:26 -73.609920 0.030804
BFGS: 52 13:34:26 -73.610111 0.023929
BFGS: 53 13:34:26 -73.610257 0.009781
BFGS: 54 13:34:26 -73.610289 0.005180
BFGS: 55 13:34:26 -73.610290 0.002485
BFGS: 56 13:34:26 -73.610290 0.001360
BFGS: 57 13:34:26 -73.610290 0.000625
BFGS: 58 13:34:26 -73.610290 0.000184
BFGS: 59 13:34:26 -73.610291 0.000047
BFGS: 60 13:34:26 -73.610291 0.000005
BFGS: 61 13:34:26 -73.610291 0.000000
BFGS: 62 13:34:26 -73.610291 0.000000
Minimization converged after 62 steps.
Maximum force component: 3.0644161860331026e-09 eV/Angstrom
Maximum stress component: 3.147726175982963e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[6.26774670e-01 7.20033343e-33 2.57795187e-01]
[3.73225330e-01 6.77678441e-33 7.42204813e-01]
[1.26774670e-01 5.00000000e-01 2.57795187e-01]
[8.73225330e-01 5.00000000e-01 7.42204813e-01]
[6.44054287e-17 1.12856131e-48 1.00000000e+00]
[5.00000000e-01 5.00000000e-01 1.00000000e+00]
[6.84916860e-01 8.47098051e-33 6.42274309e-01]
[3.15083140e-01 3.38839220e-33 3.57725691e-01]
[1.84916860e-01 5.00000000e-01 6.42274309e-01]
[8.15083140e-01 5.00000000e-01 3.57725691e-01]]
cellpar = Cell([[6.826491153406348, 3.7516097724159384e-17, -0.6028690287765592], [2.0387615839975247e-17, 3.63769920965669, -2.5497077207261142e-17], [-0.5296747354901103, -3.890576458519885e-17, 6.511179120644992]])
forces = [[-3.03963571e-09 -8.69074631e-28 -2.57553886e-09]
[ 3.03963571e-09 8.69074631e-28 2.57553886e-09]
[-3.03963571e-09 -8.69074631e-28 -2.57553886e-09]
[ 3.03963571e-09 8.69074631e-28 2.57553886e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.56283511e-09 -2.48835657e-26 3.06441619e-09]
[ 1.56283511e-09 2.48833864e-26 -3.06441619e-09]
[-1.56283511e-09 -2.48834760e-26 3.06441619e-09]
[ 1.56283511e-09 2.48835657e-26 -3.06441619e-09]]
stress = [-1.49113393e-10 -3.14772618e-10 -8.00395895e-11 3.21688030e-26
-1.35149406e-10 5.34081284e-26]
energy per atom = -7.295833646753934
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0