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 13:25:24 -30.649150 0.4677 BFGS: 1 13:25:24 -30.662186 0.3241 BFGS: 2 13:25:24 -30.673855 0.0620 BFGS: 3 13:25:24 -30.674031 0.0604 BFGS: 4 13:25:24 -30.675353 0.1109 BFGS: 5 13:25:24 -30.675976 0.1162 BFGS: 6 13:25:24 -30.676430 0.0999 BFGS: 7 13:25:24 -30.676864 0.0828 BFGS: 8 13:25:24 -30.678414 0.1378 BFGS: 9 13:25:24 -30.681525 0.2291 BFGS: 10 13:25:24 -30.683780 0.3268 BFGS: 11 13:25:24 -30.691166 0.3531 BFGS: 12 13:25:24 -30.697090 0.2069 BFGS: 13 13:25:24 -30.702332 0.1751 BFGS: 14 13:25:24 -30.712528 0.3016 BFGS: 15 13:25:24 -30.723076 0.4196 BFGS: 16 13:25:24 -30.733728 0.5321 BFGS: 17 13:25:24 -30.744266 0.6395 BFGS: 18 13:25:24 -30.754523 0.7417 BFGS: 19 13:25:24 -30.764464 0.8379 BFGS: 20 13:25:24 -30.774266 0.9269 BFGS: 21 13:25:24 -30.784393 1.0065 BFGS: 22 13:25:24 -30.795625 1.0740 BFGS: 23 13:25:24 -30.808994 1.1256 BFGS: 24 13:25:24 -30.825652 1.1575 BFGS: 25 13:25:24 -30.846795 1.1650 BFGS: 26 13:25:24 -30.873685 1.1423 BFGS: 27 13:25:24 -30.907725 1.0825 BFGS: 28 13:25:24 -30.950496 1.0470 BFGS: 29 13:25:24 -31.003447 0.9167 BFGS: 30 13:25:24 -31.064189 0.5577 BFGS: 31 13:25:24 -31.082971 0.2112 BFGS: 32 13:25:24 -31.087081 0.0516 BFGS: 33 13:25:24 -31.088040 0.0115 BFGS: 34 13:25:24 -31.088089 0.0027 BFGS: 35 13:25:24 -31.088089 0.0002 BFGS: 36 13:25:24 -31.088089 0.0000 BFGS: 37 13:25:24 -31.088089 0.0000 BFGS: 38 13:25:24 -31.088089 0.0000 Minimization converged after 38 steps. Maximum force component: 3.885238505220939e-09 eV/Angstrom Maximum stress component: 5.722673385476617e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[1.41748743e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 4.77098387e-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([[3.19574469750994, -8.509256453099787e-18, -1.1198498484978069e-26], [-1.59787234875497, 2.7675960920530236, -2.2396996967390358e-26], [3.644031471876901e-25, 1.05194127562678e-24, 11.590396703979247]]) forces = [[ 1.70692577e-31 -1.13710852e-31 9.52417795e-32] [-1.57562378e-31 9.09686816e-32 -3.68085735e-58] [-1.22152259e-34 -3.52623198e-34 -3.88523851e-09] [ 2.61382441e-32 4.51317176e-32 -3.88523851e-09] [-1.14767082e-31 1.08377933e-31 3.88523851e-09] [ 1.22152259e-34 3.52623198e-34 3.88523851e-09]] stress = [ 5.72267339e-10 5.72267339e-10 1.51699427e-10 -3.76996747e-33 -2.72579305e-33 -6.42302924e-26] energy per atom = -5.181348241936521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0