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Lattice constants of Ag, Al (LDA), Au, Cu, Na, Ni, Pd, Pt, Si, and V differed by less than 0.6%. Lattice constant of Ti (LDA and GGA) and Al (GGA) differed by about 1%.
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Lattice constants of Ag, Al (LDA), Au, Cu, Na, Ni, Pd, Pt, Si, and V differed by less than 0.6%. Lattice constant of Ti (LDA and GGA) and Al (GGA) differed by about 1%.
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For relaxation steps the Methfessel-Paxton smearing method of order 1 with a width of 0.1 eV is used instead, to avoid the problem that accurate forces cannot be obtained with the tetrahedron method.
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For relaxation steps the Methfessel-Paxton smearing method of order 1 with a width of 0.1 eV is used instead, to avoid the problem that accurate forces cannot be obtained with the tetrahedron method.
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29
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The parent lattice is defined as the set of all atomic positions in the crystal, disregarding the type of atom occupying each site. As is commonly done, we also disregard small relaxation away from the ideal lattice positions when labeling parent lattices. For example, the (Formula presented) structure is considered to have an fcc parent lattice despite its tetragonal distortion.
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The parent lattice is defined as the set of all atomic positions in the crystal, disregarding the type of atom occupying each site. As is commonly done, we also disregard small relaxation away from the ideal lattice positions when labeling parent lattices. For example, the (Formula presented) structure is considered to have an fcc parent lattice despite its tetragonal distortion.
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85037886948
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The electron pair-correlation function is directly related to the exchange-correlation hole (Ref. 3
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The electron pair-correlation function is directly related to the exchange-correlation hole (Ref. 3).
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41
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85037888292
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N.D. Lang, in Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N.H. March (Plenum Press, New York, 1983), Chap. 5, pp. 309–376.
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42
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85037923497
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W. Kohn and P. Vashishta, in Theory of the Inhomogeneous Electron Gas (Ref. 41), Chap. 2, pp. 79–147.
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