element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hP6_194_b_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2004', '4.2961505', '0.13586689'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.63586689]] spacegroup = 194 cell = [[3.2004, 0, 0], [-1.6002, 2.7716277022717, 0], [0, 0, 13.7494]] ========================================= Step Time Energy fmax BFGS: 0 13:16:57 -30.649150 0.467719 BFGS: 1 13:16:57 -30.662186 0.324103 BFGS: 2 13:16:57 -30.673855 0.061987 BFGS: 3 13:16:57 -30.674031 0.060350 BFGS: 4 13:16:57 -30.675353 0.110928 BFGS: 5 13:16:57 -30.675976 0.116243 BFGS: 6 13:16:57 -30.676430 0.099906 BFGS: 7 13:16:57 -30.676864 0.082799 BFGS: 8 13:16:57 -30.678414 0.137808 BFGS: 9 13:16:57 -30.681525 0.229128 BFGS: 10 13:16:57 -30.683780 0.326772 BFGS: 11 13:16:57 -30.691166 0.353060 BFGS: 12 13:16:57 -30.697090 0.206870 BFGS: 13 13:16:57 -30.702332 0.175107 BFGS: 14 13:16:57 -30.712528 0.301589 BFGS: 15 13:16:57 -30.723076 0.419578 BFGS: 16 13:16:57 -30.733728 0.532094 BFGS: 17 13:16:57 -30.744266 0.639548 BFGS: 18 13:16:57 -30.754523 0.741719 BFGS: 19 13:16:57 -30.764464 0.837914 BFGS: 20 13:16:57 -30.774266 0.926853 BFGS: 21 13:16:57 -30.784393 1.006498 BFGS: 22 13:16:58 -30.795625 1.073961 BFGS: 23 13:16:58 -30.808994 1.125644 BFGS: 24 13:16:58 -30.825652 1.157502 BFGS: 25 13:16:58 -30.846795 1.164977 BFGS: 26 13:16:58 -30.873685 1.142275 BFGS: 27 13:16:58 -30.907725 1.082464 BFGS: 28 13:16:58 -30.950496 1.047002 BFGS: 29 13:16:58 -31.003447 0.916730 BFGS: 30 13:16:58 -31.064189 0.557748 BFGS: 31 13:16:58 -31.082971 0.211156 BFGS: 32 13:16:58 -31.087081 0.051557 BFGS: 33 13:16:58 -31.088040 0.011475 BFGS: 34 13:16:58 -31.088089 0.002730 BFGS: 35 13:16:58 -31.088089 0.000224 BFGS: 36 13:16:58 -31.088089 0.000007 BFGS: 37 13:16:58 -31.088089 0.000000 BFGS: 38 13:16:58 -31.088089 0.000000 Minimization converged after 38 steps. Maximum force component: 3.8852509039974515e-09 eV/Angstrom Maximum stress component: 5.722664566179511e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[7.41068340e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.60735754e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.12221914e-01] [6.66666667e-01 3.33333333e-01 1.12221914e-01] [6.66666667e-01 3.33333333e-01 3.87778086e-01] [3.33333333e-01 6.66666667e-01 8.87778086e-01]] cellpar = Cell([[3.195744697509938, -1.1858268627334726e-18, 1.375648512306785e-26], [-1.597872348754969, 2.767596092053023, 2.751297025475483e-26], [-4.4764094757882115e-25, -1.2922281079772392e-24, 11.590396703979243]]) forces = [[ 1.64127478e-32 -2.84277130e-32 -9.52417795e-32] [-1.31301982e-32 2.27421704e-32 2.26082361e-58] [-1.11456630e-31 1.18042568e-32 -3.88525090e-09] [ 6.25184965e-32 -1.66234562e-32 -3.88525090e-09] [ 6.61164140e-32 -1.64237601e-32 3.88525090e-09] [-9.99770369e-33 1.66234562e-32 3.88525090e-09]] stress = [ 5.72266457e-10 5.72266457e-10 1.51698459e-10 4.65320109e-33 1.61191614e-33 -1.03524457e-25] energy per atom = -5.18134824193652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0