element(s): ['S'] AFLOW prototype label: A_hR1_166_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6578933', '1.2150295'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.6579, 0, 0], [-1.82895, 3.1678343245031, 0], [0, 0, 4.4444]] ========================================= Step Time Energy fmax BFGS: 0 16:00:48 -5.953510 0.397616 BFGS: 1 16:00:48 -5.960087 0.387341 BFGS: 2 16:00:48 -6.010762 0.306706 BFGS: 3 16:00:48 -6.050670 0.240822 BFGS: 4 16:00:48 -6.081672 0.186484 BFGS: 5 16:00:48 -6.107527 0.265528 BFGS: 6 16:00:48 -5.700717 5.025076 BFGS: 7 16:00:48 -6.109599 0.305889 BFGS: 8 16:00:48 -6.112159 0.337599 BFGS: 9 16:00:48 -5.938469 4.740938 BFGS: 10 16:00:48 -6.114017 0.330869 BFGS: 11 16:00:48 -6.115584 0.281596 BFGS: 12 16:00:48 -6.103063 1.696889 BFGS: 13 16:00:49 -6.116562 0.197163 BFGS: 14 16:00:49 -6.116961 0.118009 BFGS: 15 16:00:49 -6.117113 0.049008 BFGS: 16 16:00:49 -6.117132 0.007678 BFGS: 17 16:00:49 -6.117133 0.005787 BFGS: 18 16:00:49 -6.117136 0.014110 BFGS: 19 16:00:49 -6.117143 0.027323 BFGS: 20 16:00:49 -6.117166 0.055807 BFGS: 21 16:00:49 -6.117240 0.135969 BFGS: 22 16:00:49 -6.117317 0.399816 BFGS: 23 16:00:49 -6.117621 0.296010 BFGS: 24 16:00:49 -6.119769 0.231845 BFGS: 25 16:00:49 -6.122349 0.246725 BFGS: 26 16:00:49 -6.125557 0.260220 BFGS: 27 16:00:49 -6.129218 0.291430 BFGS: 28 16:00:49 -6.133309 0.316712 BFGS: 29 16:00:49 -6.137688 0.344963 BFGS: 30 16:00:49 -6.142084 0.406196 BFGS: 31 16:00:49 -6.146506 0.470848 BFGS: 32 16:00:49 -6.150177 0.460604 BFGS: 33 16:00:49 -6.153464 0.226606 BFGS: 34 16:00:49 -6.155230 0.133219 BFGS: 35 16:00:49 -6.155864 0.046171 BFGS: 36 16:00:49 -6.155879 0.016236 BFGS: 37 16:00:49 -6.155881 0.000498 BFGS: 38 16:00:49 -6.155881 0.000006 BFGS: 39 16:00:49 -6.155881 0.000000 BFGS: 40 16:00:49 -6.155881 0.000000 BFGS: 41 16:00:49 -6.155881 0.000000 BFGS: 42 16:00:49 -6.155881 0.000000 BFGS: 43 16:00:49 -6.155881 0.000000 BFGS: 44 16:00:49 -6.155881 0.000000 BFGS: 45 16:00:49 -6.155881 0.000000 BFGS: 46 16:00:49 -6.155881 0.000000 BFGS: 47 16:00:49 -6.155881 0.000000 BFGS: 48 16:00:49 -6.155881 0.000000 BFGS: 49 16:00:49 -6.155881 0.000000 BFGS: 50 16:00:49 -6.155881 0.000000 BFGS: 51 16:00:49 -6.155881 0.000000 Minimization converged after 51 steps. Maximum force component: 2.136698254999268e-18 eV/Angstrom Maximum stress component: 5.302858564188144e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S'] basis = [[3.33827857e-33 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[4.266812537391374, -1.3276302047278827e-17, 4.828279728710877e-17], [-2.133406268695687, 3.695168050566871, 6.287554054401868e-17], [-1.9738990691797907e-16, -2.9269992697542166e-16, 3.7830984147305915]]) forces = [[ 1.23362331e-18 2.13669825e-18 -7.80451614e-19] [-2.05603885e-19 -1.06834913e-18 -1.45836214e-18] [ 1.23362331e-18 2.13669825e-18 -7.29181070e-19]] stress = [ 5.30285856e-10 5.30285856e-10 -2.97755552e-10 8.35057210e-26 6.15439290e-26 3.66030008e-25] energy per atom = -1.9647190644869037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0