element(s):
['Li', 'S']
AFLOW prototype label:
A2B_oP12_62_2c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.3145', '0.60380078', '1.1510808', '0.022049473', '0.66572424', '0.6414903', '0.42817193', '0.2549112', '0.38923925']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Li', 'Li', 'S']
representative atom coordinates = [[0.02204947 0.25 0.66572424]
[0.6414903 0.25 0.42817193]
[0.2549112 0.25 0.38923925]]
spacegroup = 62
cell = [[6.3145, 0, 0], [0, 3.8127, 0], [0, 0, 7.2685]]
=========================================
Step Time Energy fmax
BFGS: 0 15:32:43 -39.782164 0.596160
BFGS: 1 15:32:43 -39.798170 0.584665
BFGS: 2 15:32:43 -39.880083 0.482378
BFGS: 3 15:32:43 -39.936210 0.310858
BFGS: 4 15:32:44 -39.958341 0.088716
BFGS: 5 15:32:44 -39.958856 0.089341
BFGS: 6 15:32:44 -39.959798 0.106719
BFGS: 7 15:32:44 -39.962134 0.123190
BFGS: 8 15:32:45 -39.964037 0.106626
BFGS: 9 15:32:45 -39.965295 0.070378
BFGS: 10 15:32:45 -39.966064 0.071585
BFGS: 11 15:32:45 -39.967113 0.096866
BFGS: 12 15:32:46 -39.968590 0.113647
BFGS: 13 15:32:46 -39.970095 0.107154
BFGS: 14 15:32:46 -39.971140 0.080187
BFGS: 15 15:32:46 -39.971925 0.071354
BFGS: 16 15:32:47 -39.972997 0.071544
BFGS: 17 15:32:47 -39.974909 0.078963
BFGS: 18 15:32:47 -39.977368 0.086266
BFGS: 19 15:32:47 -39.978994 0.054498
BFGS: 20 15:32:47 -39.979445 0.025091
BFGS: 21 15:32:48 -39.979541 0.021912
BFGS: 22 15:32:48 -39.979613 0.016236
BFGS: 23 15:32:48 -39.979709 0.012558
BFGS: 24 15:32:48 -39.979778 0.016173
BFGS: 25 15:32:48 -39.979821 0.015887
BFGS: 26 15:32:49 -39.979861 0.013018
BFGS: 27 15:32:49 -39.979919 0.014328
BFGS: 28 15:32:49 -39.979981 0.011783
BFGS: 29 15:32:49 -39.980018 0.006938
BFGS: 30 15:32:49 -39.980031 0.005354
BFGS: 31 15:32:50 -39.980038 0.006690
BFGS: 32 15:32:50 -39.980051 0.008061
BFGS: 33 15:32:50 -39.980068 0.007557
BFGS: 34 15:32:50 -39.980080 0.004790
BFGS: 35 15:32:50 -39.980083 0.002545
BFGS: 36 15:32:51 -39.980083 0.002619
BFGS: 37 15:32:51 -39.980084 0.002917
BFGS: 38 15:32:51 -39.980084 0.003422
BFGS: 39 15:32:51 -39.980087 0.003994
BFGS: 40 15:32:51 -39.980092 0.004477
BFGS: 41 15:32:52 -39.980100 0.004173
BFGS: 42 15:32:52 -39.980108 0.002515
BFGS: 43 15:32:52 -39.980112 0.000916
BFGS: 44 15:32:52 -39.980113 0.000294
BFGS: 45 15:32:52 -39.980113 0.000263
BFGS: 46 15:32:53 -39.980113 0.000246
BFGS: 47 15:32:53 -39.980113 0.000181
BFGS: 48 15:32:53 -39.980113 0.000102
BFGS: 49 15:32:53 -39.980113 0.000043
BFGS: 50 15:32:53 -39.980113 0.000010
BFGS: 51 15:32:53 -39.980113 0.000003
BFGS: 52 15:32:54 -39.980113 0.000000
BFGS: 53 15:32:54 -39.980113 0.000000
Minimization converged after 53 steps.
Maximum force component: 4.747723356076693e-09 eV/Angstrom
Maximum stress component: 4.4407156974967195e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S']
basis = [[0.02742424 0.25 0.65968648]
[0.47257576 0.75 0.15968648]
[0.97257576 0.75 0.34031352]
[0.52742424 0.25 0.84031352]
[0.63934009 0.25 0.42253201]
[0.86065991 0.75 0.92253201]
[0.36065991 0.75 0.57746799]
[0.13934009 0.25 0.07746799]
[0.26268344 0.25 0.39063254]
[0.23731656 0.75 0.89063254]
[0.73731656 0.75 0.60936746]
[0.76268344 0.25 0.10936746]]
cellpar = Cell([[6.543913979044538, -1.731850477961587e-37, 0.0], [-2.9009481577602233e-36, 3.828174952712965, 0.0], [0.0, 0.0, 7.22386024136648]])
forces = [[ 2.38476267e-09 4.71858994e-32 2.90994496e-09]
[-2.38476267e-09 1.47455935e-32 2.90994496e-09]
[-2.38476267e-09 1.76947123e-32 -2.90994496e-09]
[ 2.38476267e-09 -6.31128768e-47 -2.90994496e-09]
[-2.33003541e-09 6.16645168e-47 -1.07537970e-09]
[ 2.33003541e-09 9.43717987e-32 -1.07537970e-09]
[ 2.33003541e-09 -3.53894245e-32 1.07537970e-09]
[-2.33003541e-09 -4.71858994e-32 1.07537970e-09]
[-7.47878835e-10 1.97926550e-47 4.74772336e-09]
[ 7.47878835e-10 -2.28556700e-32 4.74772336e-09]
[ 7.47878835e-10 -1.17964748e-32 -4.74772336e-09]
[-7.47878835e-10 -2.35929497e-32 -4.74772336e-09]]
stress = [ 3.33791381e-10 -7.40476428e-11 4.44071570e-10 0.00000000e+00
0.00000000e+00 -1.96811781e-33]
energy per atom = -3.302595668551703
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0