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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

G Kresse and J Hafner

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The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials.


PACS

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

71.20.Be Transition metals and alloys

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 40 (3 October 1994)



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