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From Ultrasoft Pseudopotentials To The Projector Augmented-wave Method

G. Kresse, D. Joubert
Published 1999 · Physics

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The formal relationship between ultrasoft ~US! Vanderbilt-type pseudopotentials and Blochl'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 Hamil- ton 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 pseudo- potential method with relaxed core all electron methods. These tests include small molecules (H2 ,H 2O, Li2 ,N 2 ,F 2 ,B F 3, 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. @S0163-1829~98!00848-0#
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