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 10:54:13 -5.953510 0.397616 BFGS: 1 10:54:13 -5.960087 0.387341 BFGS: 2 10:54:13 -6.010762 0.306706 BFGS: 3 10:54:13 -6.050670 0.240822 BFGS: 4 10:54:14 -6.081672 0.186484 BFGS: 5 10:54:14 -6.107527 0.265528 BFGS: 6 10:54:14 -5.700717 5.025076 BFGS: 7 10:54:14 -6.109599 0.305888 BFGS: 8 10:54:14 -6.112159 0.337599 BFGS: 9 10:54:15 -5.938469 4.740934 BFGS: 10 10:54:15 -6.114017 0.330869 BFGS: 11 10:54:15 -6.115584 0.281597 BFGS: 12 10:54:15 -6.103063 1.696903 BFGS: 13 10:54:15 -6.116562 0.197163 BFGS: 14 10:54:16 -6.116961 0.118010 BFGS: 15 10:54:16 -6.117113 0.049009 BFGS: 16 10:54:16 -6.117132 0.007679 BFGS: 17 10:54:16 -6.117133 0.005787 BFGS: 18 10:54:16 -6.117136 0.014108 BFGS: 19 10:54:17 -6.117143 0.027324 BFGS: 20 10:54:17 -6.117166 0.055802 BFGS: 21 10:54:17 -6.117240 0.135972 BFGS: 22 10:54:17 -6.117317 0.399728 BFGS: 23 10:54:17 -6.117621 0.296081 BFGS: 24 10:54:17 -6.119769 0.231961 BFGS: 25 10:54:18 -6.122349 0.246887 BFGS: 26 10:54:18 -6.125557 0.260376 BFGS: 27 10:54:18 -6.129218 0.291615 BFGS: 28 10:54:18 -6.133309 0.316905 BFGS: 29 10:54:18 -6.137688 0.345147 BFGS: 30 10:54:18 -6.142084 0.406249 BFGS: 31 10:54:19 -6.146509 0.470576 BFGS: 32 10:54:19 -6.150181 0.459870 BFGS: 33 10:54:19 -6.153468 0.225405 BFGS: 34 10:54:19 -6.155231 0.132433 BFGS: 35 10:54:19 -6.155865 0.045913 BFGS: 36 10:54:19 -6.155879 0.016117 BFGS: 37 10:54:20 -6.155881 0.000490 BFGS: 38 10:54:20 -6.155881 0.000006 BFGS: 39 10:54:20 -6.155881 0.000000 BFGS: 40 10:54:20 -6.155881 0.000000 BFGS: 41 10:54:20 -6.155881 0.000000 BFGS: 42 10:54:21 -6.155881 0.000000 BFGS: 43 10:54:21 -6.155881 0.000000 BFGS: 44 10:54:21 -6.155881 0.000000 BFGS: 45 10:54:21 -6.155881 0.000000 BFGS: 46 10:54:21 -6.155881 0.000000 BFGS: 47 10:54:22 -6.155881 0.000000 BFGS: 48 10:54:22 -6.155881 0.000000 BFGS: 49 10:54:22 -6.155881 0.000000 BFGS: 50 10:54:22 -6.155881 0.000000 BFGS: 51 10:54:22 -6.155881 0.000000 BFGS: 52 10:54:23 -6.155881 0.000000 BFGS: 53 10:54:23 -6.155881 0.000000 BFGS: 54 10:54:23 -6.155881 0.000000 BFGS: 55 10:54:23 -6.155881 0.000000 BFGS: 56 10:54:23 -6.155881 0.000000 BFGS: 57 10:54:24 -6.155881 0.000000 BFGS: 58 10:54:24 -6.155881 0.000000 BFGS: 59 10:54:24 -6.155881 0.000000 BFGS: 60 10:54:24 -6.155881 0.000000 BFGS: 61 10:54:24 -6.155881 0.000000 BFGS: 62 10:54:24 -6.155881 0.000000 BFGS: 63 10:54:25 -6.155881 0.000000 BFGS: 64 10:54:25 -6.155881 0.000000 BFGS: 65 10:54:25 -6.155881 0.000000 BFGS: 66 10:54:25 -6.155881 0.000000 BFGS: 67 10:54:25 -6.155881 0.000000 BFGS: 68 10:54:25 -6.155881 0.000000 BFGS: 69 10:54:26 -6.155881 0.000000 BFGS: 70 10:54:26 -6.155881 0.000000 BFGS: 71 10:54:26 -6.155881 0.000000 BFGS: 72 10:54:26 -6.155881 0.000000 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