From ultrasoft pseudopotentials to the projector augmented-wave method

G. Kresse and D. Joubert
Phys. Rev. B 59, 1758 – Published 15 January 1999
PDFExport Citation

Abstract

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Blöchl’s projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules (H2,H2O,Li2,N2,F2,BF3,SiF4) and several bulk systems (diamond, Si, V, Li, Ca, CaF2, Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.

  • Received 6 July 1998

DOI:https://doi.org/10.1103/PhysRevB.59.1758

©1999 American Physical Society

Authors & Affiliations

G. Kresse

  • Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10/136, A-1040 Wien, Austria

D. Joubert

  • Physics Department, University of the Witwatersrand, P.O. Wits 2050, Johannesburg, South Africa

References (Subscription Required)

Click to Expand
Issue

Vol. 59, Iss. 3 — 15 January 1999

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×