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 15:52:21 -5.953510 0.3976 BFGS: 1 15:52:21 -5.960087 0.3873 BFGS: 2 15:52:21 -6.010762 0.3067 BFGS: 3 15:52:21 -6.050670 0.2408 BFGS: 4 15:52:21 -6.081672 0.1865 BFGS: 5 15:52:21 -6.107527 0.2655 BFGS: 6 15:52:21 -5.700717 5.0251 BFGS: 7 15:52:21 -6.109599 0.3059 BFGS: 8 15:52:21 -6.112159 0.3376 BFGS: 9 15:52:21 -5.938469 4.7409 BFGS: 10 15:52:21 -6.114017 0.3309 BFGS: 11 15:52:21 -6.115584 0.2816 BFGS: 12 15:52:21 -6.103063 1.6969 BFGS: 13 15:52:21 -6.116562 0.1972 BFGS: 14 15:52:21 -6.116961 0.1180 BFGS: 15 15:52:21 -6.117113 0.0490 BFGS: 16 15:52:21 -6.117132 0.0077 BFGS: 17 15:52:21 -6.117133 0.0058 BFGS: 18 15:52:21 -6.117136 0.0141 BFGS: 19 15:52:21 -6.117143 0.0273 BFGS: 20 15:52:21 -6.117166 0.0558 BFGS: 21 15:52:21 -6.117240 0.1360 BFGS: 22 15:52:21 -6.117317 0.3997 BFGS: 23 15:52:21 -6.117621 0.2961 BFGS: 24 15:52:21 -6.119769 0.2320 BFGS: 25 15:52:21 -6.122349 0.2469 BFGS: 26 15:52:21 -6.125557 0.2604 BFGS: 27 15:52:21 -6.129218 0.2916 BFGS: 28 15:52:21 -6.133309 0.3169 BFGS: 29 15:52:21 -6.137688 0.3451 BFGS: 30 15:52:21 -6.142084 0.4062 BFGS: 31 15:52:21 -6.146509 0.4706 BFGS: 32 15:52:21 -6.150181 0.4599 BFGS: 33 15:52:21 -6.153468 0.2254 BFGS: 34 15:52:21 -6.155231 0.1324 BFGS: 35 15:52:21 -6.155865 0.0459 BFGS: 36 15:52:21 -6.155879 0.0161 BFGS: 37 15:52:22 -6.155881 0.0005 BFGS: 38 15:52:22 -6.155881 0.0000 BFGS: 39 15:52:22 -6.155881 0.0000 BFGS: 40 15:52:22 -6.155881 0.0000 BFGS: 41 15:52:22 -6.155881 0.0000 BFGS: 42 15:52:22 -6.155881 0.0000 BFGS: 43 15:52:22 -6.155881 0.0000 BFGS: 44 15:52:22 -6.155881 0.0000 BFGS: 45 15:52:22 -6.155881 0.0000 BFGS: 46 15:52:22 -6.155881 0.0000 BFGS: 47 15:52:22 -6.155881 0.0000 BFGS: 48 15:52:22 -6.155881 0.0000 BFGS: 49 15:52:22 -6.155881 0.0000 BFGS: 50 15:52:22 -6.155881 0.0000 BFGS: 51 15:52:22 -6.155881 0.0000 BFGS: 52 15:52:22 -6.155881 0.0000 BFGS: 53 15:52:22 -6.155881 0.0000 BFGS: 54 15:52:22 -6.155881 0.0000 BFGS: 55 15:52:22 -6.155881 0.0000 BFGS: 56 15:52:22 -6.155881 0.0000 BFGS: 57 15:52:22 -6.155881 0.0000 BFGS: 58 15:52:22 -6.155881 0.0000 BFGS: 59 15:52:22 -6.155881 0.0000 BFGS: 60 15:52:22 -6.155881 0.0000 BFGS: 61 15:52:22 -6.155881 0.0000 BFGS: 62 15:52:22 -6.155881 0.0000 BFGS: 63 15:52:22 -6.155881 0.0000 BFGS: 64 15:52:22 -6.155881 0.0000 BFGS: 65 15:52:22 -6.155881 0.0000 BFGS: 66 15:52:22 -6.155881 0.0000 BFGS: 67 15:52:22 -6.155881 0.0000 BFGS: 68 15:52:22 -6.155881 0.0000 BFGS: 69 15:52:22 -6.155881 0.0000 BFGS: 70 15:52:22 -6.155881 0.0000 BFGS: 71 15:52:22 -6.155881 0.0000 BFGS: 72 15:52:22 -6.155881 0.0000 Minimization converged after 72 steps. Maximum force component: 4.010495900729117e-18 eV/Angstrom Maximum stress component: 3.104749086340327e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 1.68372338e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[4.266812534316082, -7.554904766833291e-17, 4.828286904567899e-17], [-2.133406267158041, 3.6951680479035884, 6.28756640176835e-17], [-1.973897726576831e-16, -2.9269953785953523e-16, 3.7830984284358045]]) forces = [[ 4.11207771e-19 -3.56116376e-19 -3.28131483e-18] [ 5.14009713e-20 -8.90290939e-20 4.01049590e-18] [ 4.11207771e-19 -3.56116376e-19 -3.28131483e-18]] stress = [-3.10474909e-10 -3.10474909e-10 -2.28126039e-10 -1.55195787e-27 -7.69537954e-27 7.48577639e-26] energy per atom = -1.9647190655944924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0