element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hP6_194_c_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.2022', '4.3403285', '0.63731291'] Parameter values for parameter set 1: ['3.2022', '4.1167947', '0.6308899'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.63731291]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.8986]] ========================================= Step Time Energy fmax BFGS: 0 16:18:22 -27.650294 0.949971 BFGS: 1 16:18:22 -27.663587 0.853239 BFGS: 2 16:18:22 -27.700988 0.549177 BFGS: 3 16:18:22 -27.725925 0.303684 BFGS: 4 16:18:22 -27.742612 0.323657 BFGS: 5 16:18:22 -27.753345 0.245209 BFGS: 6 16:18:22 -27.758282 0.160375 BFGS: 7 16:18:23 -27.761667 0.106303 BFGS: 8 16:18:23 -27.762183 0.083758 BFGS: 9 16:18:23 -27.762823 0.063796 BFGS: 10 16:18:23 -27.763752 0.065872 BFGS: 11 16:18:23 -27.764347 0.038203 BFGS: 12 16:18:23 -27.764500 0.009645 BFGS: 13 16:18:23 -27.764514 0.001765 BFGS: 14 16:18:23 -27.764514 0.000398 BFGS: 15 16:18:23 -27.764514 0.000414 BFGS: 16 16:18:23 -27.764515 0.000725 BFGS: 17 16:18:23 -27.764516 0.001029 BFGS: 18 16:18:23 -27.764516 0.000739 BFGS: 19 16:18:24 -27.764517 0.000183 BFGS: 20 16:18:24 -27.764517 0.000083 BFGS: 21 16:18:24 -27.764517 0.000139 BFGS: 22 16:18:24 -27.764517 0.000094 BFGS: 23 16:18:24 -27.764517 0.000022 BFGS: 24 16:18:24 -27.764517 0.000014 BFGS: 25 16:18:24 -27.764517 0.000020 BFGS: 26 16:18:24 -27.764517 0.000011 BFGS: 27 16:18:24 -27.764517 0.000001 BFGS: 28 16:18:24 -27.764517 0.000003 BFGS: 29 16:18:24 -27.764517 0.000004 BFGS: 30 16:18:24 -27.764517 0.000002 BFGS: 31 16:18:24 -27.764517 0.000001 BFGS: 32 16:18:25 -27.764517 0.000001 BFGS: 33 16:18:25 -27.764517 0.000000 BFGS: 34 16:18:25 -27.764517 0.000000 BFGS: 35 16:18:25 -27.764517 0.000000 BFGS: 36 16:18:25 -27.764517 0.000000 BFGS: 37 16:18:25 -27.764517 0.000000 BFGS: 38 16:18:25 -27.764517 0.000000 BFGS: 39 16:18:25 -27.764517 0.000000 BFGS: 40 16:18:25 -27.764517 0.000000 BFGS: 41 16:18:25 -27.764517 0.000000 BFGS: 42 16:18:25 -27.764517 0.000000 BFGS: 43 16:18:25 -27.764517 0.000000 BFGS: 44 16:18:25 -27.764517 0.000000 BFGS: 45 16:18:26 -27.764517 0.000000 BFGS: 46 16:18:26 -27.764517 0.000000 Minimization converged after 46 steps. Maximum force component: 2.607203531660899e-09 eV/Angstrom Maximum stress component: 1.5640032347018712e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.64085326] [0.66666666 0.33333334 0.14085326] [0.66666666 0.33333334 0.35914674] [0.33333333 0.66666667 0.85914674]] cellpar = Cell([[3.2030460606846676, -6.7296753010886805e-18, -2.4477292556808703e-36], [-1.6015230303423338, 2.773919258044595, -5.129357298042798e-36], [-1.758263924151442e-36, -5.290770061019546e-35, 14.584381976223986]]) forces = [[ 1.97402954e-31 2.27941298e-32 7.19065548e-31] [-1.98842351e-31 -2.03010218e-32 1.98449201e-67] [-4.60606893e-32 -1.02573584e-31 -2.60720353e-09] [-2.96104431e-31 1.48161843e-31 -2.60720353e-09] [ 4.60606893e-32 1.02573584e-31 2.60720353e-09] [ 2.96104431e-31 -1.48161843e-31 2.60720353e-09]] stress = [-1.56400323e-10 -1.56400323e-10 -1.28335804e-10 -4.06235011e-33 1.40723936e-33 3.66980965e-26] energy per atom = -4.627419497540334 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.6308899 ]] spacegroup = 194 cell = [[3.2022, 0, 0], [-1.6011, 2.7731865479985, 0], [0, 0, 13.1828]] ========================================= Step Time Energy fmax BFGS: 0 16:18:34 -27.225700 1.253643 BFGS: 1 16:18:34 -27.258241 1.240103 BFGS: 2 16:18:35 -27.342973 1.192428 BFGS: 3 16:18:35 -27.419905 1.136822 BFGS: 4 16:18:35 -27.489280 1.072633 BFGS: 5 16:18:35 -27.551111 0.998252 BFGS: 6 16:18:35 -27.605180 0.911018 BFGS: 7 16:18:35 -27.651045 0.807171 BFGS: 8 16:18:35 -27.688083 0.682192 BFGS: 9 16:18:35 -27.715685 0.532553 BFGS: 10 16:18:35 -27.733823 0.360974 BFGS: 11 16:18:35 -27.744137 0.218785 BFGS: 12 16:18:35 -27.749283 0.233098 BFGS: 13 16:18:35 -27.753705 0.223368 BFGS: 14 16:18:35 -27.758280 0.178368 BFGS: 15 16:18:36 -27.761814 0.129057 BFGS: 16 16:18:36 -27.763810 0.083329 BFGS: 17 16:18:36 -27.764456 0.021629 BFGS: 18 16:18:36 -27.764515 0.002088 BFGS: 19 16:18:36 -27.764517 0.000204 BFGS: 20 16:18:36 -27.764517 0.000010 BFGS: 21 16:18:36 -27.764517 0.000000 BFGS: 22 16:18:36 -27.764517 0.000000 Minimization converged after 22 steps. Maximum force component: 7.259971859796545e-10 eV/Angstrom Maximum stress component: 4.288814694528196e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.64150138] [0.66666666 0.33333334 0.14150138] [0.66666666 0.33333334 0.35849862] [0.33333333 0.66666667 0.85849862]] cellpar = Cell([[3.203046061129083, -4.952086708516997e-18, -2.15247510118081e-34], [-1.6015230305645416, 2.77391925842947, -4.3115702725263156e-34], [-1.0053508619164234e-33, -2.894124647689718e-33, 14.67150169418298]]) forces = [[ 1.05281576e-31 1.82353038e-31 3.01400367e-32] [-9.21213787e-32 -2.05147168e-31 4.60365528e-65] [ 1.82597733e-31 -4.27389933e-32 -7.25997186e-10] [-1.18441773e-31 2.05147168e-31 -7.25997186e-10] [-1.31601970e-31 4.55882595e-32 7.25997186e-10] [ 1.18441773e-31 -2.05147168e-31 7.25997186e-10]] stress = [ 4.28881469e-11 4.28881469e-11 -3.54619017e-11 -8.07645560e-34 1.39888314e-33 -1.14633093e-26] energy per atom = -4.627419497540331 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0