Improving the efficiency of FP-LAPW calculations

Published: 11-04-2000| Version 1 | DOI: 10.17632/sbc2t6tvpv.1
Max Petersen,
Frank Wagner,
Lars Hufnagel,
Matthias Scheffler,
Peter Blaha,
Karlheinz Schwarz


Abstract The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to the pseudopotential plane wave (PPW) based methods. In the present paper we analyze ... Title of program: wien-speedup Catalogue Id: ABRE_v2_0 [ADLP] Nature of problem For ab-initio studies of the electronic and magnetic properties of poly-atomic systems, such as molecules, crystals and surfaces. Versions of this program held in the CPC repository in Mendeley Data ABRE_v1_0; WIEN; 10.1016/0010-4655(90)90187-6 ABRE_v2_0; wien-speedup; 10.1016/S0010-4655(99)00495-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)