Phys. Rev. B 43, 1993–2006 (1991)Efficient pseudopotentials for plane-wave calculationsReceived 3 August 1990; published in the issue dated 15 January 1991 We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, α-quartz, rutile, and cerium. © 1991 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.43.1993
DOI:
10.1103/PhysRevB.43.1993
PACS:
71.25.Cx, 71.10.+x, 71.45.Nt
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