File name: Smearing Width Material Project Pdf
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Apr 24, · This keyword determines the width of the Fermi-surface smearing if the system is being treated as a metal. This parameter is used only if FIX_OCCUPANCY: FALSE. eV. Description of the density functional theory (DFT) parameters used in MOF calculation results displayed on the Materials Project (MP) site. We use density functional theory (DFT) as . 2nd order Methfessel-Paxton smearing (metal!) smearing width ê=eV ISPIN = 2 MAGMOM = 5*1 spin-polarized calculation initial magnetic moment on each Ni = 1 ä» IBRION = 1 NSW = POTIM = ionic relaxation KPOINTS: K-Points Header (comment) 0 N k =0: automatic mesh generation Monkhorst-Pack Monkhorst-Pack grid 9 9 1 # of subdivisions 0.Gaussian smearing of the band occupancies as applied with a smearing width of eV. Symmetry considerations were disabled. In general, a high-spin magnetic initialization was applied with 5 µB for d- block elements (excluding Zn, Cd, Hg), 7 µB for f -block elements (excluding Lu, Lr), and no magnetic character for the remaining elements. Sep 2, · The effects of smearing and tetrahedron methods on the total energy, number of self-consistent field cycles, and forces on atoms are studied in two popular DFT codes: the Vienna Ab initio. 2nd order Methfessel-Paxton smearing (metal!) smearing width ê=eV ISPIN = 2 MAGMOM = 5*1 spin-polarized calculation initial magnetic moment on each Ni = 1 ä» IBRION = 1 NSW = POTIM = ionic relaxation KPOINTS: K-Points Header (comment) 0 N k =0: automatic mesh generation Monkhorst-Pack Monkhorst-Pack grid 9 9 1 # of subdivisions 0.
