element(s):
['Li']
AFLOW prototype label:
A_oP6_51_ak
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Li', 'Li']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0.30413694 0.51007836]]
spacegroup = 51
cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]]
=========================================
Step Time Energy fmax
BFGS: 0 17:04:07 -8.742767 0.4290
BFGS: 1 17:04:07 -8.752670 0.4273
BFGS: 2 17:04:07 -8.824396 0.4166
BFGS: 3 17:04:07 -8.881238 0.4093
BFGS: 4 17:04:07 -8.923436 0.3960
BFGS: 5 17:04:07 -8.950931 0.3843
BFGS: 6 17:04:07 -8.957771 0.3656
BFGS: 7 17:04:07 -8.962171 0.3522
BFGS: 8 17:04:07 -8.970248 0.3277
BFGS: 9 17:04:07 -8.981349 0.2980
BFGS: 10 17:04:07 -8.994406 0.2669
BFGS: 11 17:04:07 -9.008877 0.2354
BFGS: 12 17:04:07 -9.024217 0.2047
BFGS: 13 17:04:07 -9.039915 0.2091
BFGS: 14 17:04:07 -9.055498 0.2116
BFGS: 15 17:04:07 -9.070637 0.2126
BFGS: 16 17:04:07 -9.083898 0.2142
BFGS: 17 17:04:07 -9.096754 0.2139
BFGS: 18 17:04:07 -9.108828 0.2120
BFGS: 19 17:04:07 -9.119854 0.2087
BFGS: 20 17:04:07 -9.129665 0.2049
BFGS: 21 17:04:07 -9.138174 0.2002
BFGS: 22 17:04:07 -9.145358 0.1943
BFGS: 23 17:04:07 -9.151248 0.1874
BFGS: 24 17:04:07 -9.155942 0.1794
BFGS: 25 17:04:07 -9.159640 0.1703
BFGS: 26 17:04:08 -9.162773 0.1599
BFGS: 27 17:04:08 -9.166323 0.1479
BFGS: 28 17:04:08 -9.172129 0.1408
BFGS: 29 17:04:08 -9.180785 0.1611
BFGS: 30 17:04:08 -9.191891 0.1770
BFGS: 31 17:04:08 -9.205387 0.1887
BFGS: 32 17:04:08 -9.227512 0.1968
BFGS: 33 17:04:08 -9.245491 0.1961
BFGS: 34 17:04:08 -9.278102 0.1850
BFGS: 35 17:04:08 -9.299283 0.1553
BFGS: 36 17:04:08 -9.314586 0.1180
BFGS: 37 17:04:08 -9.324819 0.0783
BFGS: 38 17:04:08 -9.329470 0.0417
BFGS: 39 17:04:08 -9.331013 0.0324
BFGS: 40 17:04:08 -9.331302 0.0253
BFGS: 41 17:04:08 -9.331467 0.0275
BFGS: 42 17:04:08 -9.331551 0.0286
BFGS: 43 17:04:08 -9.331851 0.0325
BFGS: 44 17:04:08 -9.332444 0.0401
BFGS: 45 17:04:08 -9.334304 0.0603
BFGS: 46 17:04:08 -9.339044 0.0980
BFGS: 47 17:04:08 -9.347409 0.0919
BFGS: 48 17:04:08 -9.354517 0.1182
BFGS: 49 17:04:08 -9.354196 0.1391
BFGS: 50 17:04:08 -9.366671 0.1311
BFGS: 51 17:04:08 -9.371192 0.0887
BFGS: 52 17:04:08 -9.371906 0.0686
BFGS: 53 17:04:08 -9.372083 0.0710
BFGS: 54 17:04:08 -9.372785 0.0741
BFGS: 55 17:04:08 -9.373819 0.0704
BFGS: 56 17:04:08 -9.375791 0.0511
BFGS: 57 17:04:08 -9.377451 0.0210
BFGS: 58 17:04:08 -9.378042 0.0073
BFGS: 59 17:04:08 -9.378107 0.0016
BFGS: 60 17:04:08 -9.378109 0.0001
BFGS: 61 17:04:08 -9.378109 0.0000
BFGS: 62 17:04:08 -9.378109 0.0000
BFGS: 63 17:04:08 -9.378109 0.0000
BFGS: 64 17:04:08 -9.378109 0.0000
Minimization converged after 64 steps.
Maximum force component: 6.009383135458076e-09 eV/Angstrom
Maximum stress component: 3.2245803125716523e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 1.46119783e-51 0.00000000e+00]
[2.50000000e-01 3.44075374e-01 6.77789335e-01]
[2.50000000e-01 6.55924626e-01 6.77789335e-01]
[7.50000000e-01 3.44075374e-01 3.22210665e-01]
[7.50000000e-01 6.55924626e-01 3.22210665e-01]]
cellpar = Cell([[5.283215216663441, 8.324128045636769e-35, 0.0], [5.1279057673519366e-36, 7.316640243137853, 0.0], [0.0, 0.0, 2.7225281804134007]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.73817110e-45 -6.00938314e-09 -3.97457310e-09]
[-2.03502048e-33 6.00938314e-09 -3.97457310e-09]
[ 2.03502048e-33 -6.00938314e-09 3.97457310e-09]
[ 4.21170775e-45 6.00938314e-09 3.97457310e-09]]
stress = [ 2.29315195e-11 3.22458031e-10 -2.44350329e-10 0.00000000e+00
0.00000000e+00 3.18867646e-34]
energy per atom = -1.5630182472048955
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0