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We present a new technique aimed at preventing plane-wave based total energyand stress calculations from the effect of abrupt changes in basis set size.This s cheme relies on the interpolation of energy as a function of the numberof plane waves, and on a scaling hypothesis that allows to perform theinterpolation for a unique reference volume. From a theoretical point of view,the new method is compared to those already pr oposed in the literature, andits more rigorous derivation is emphasized. From a practical point of view, weillustrate the importance of the correction o n different materials (Si,BaTiO3, and He) corresponding to different types of b onding, and to differentk-point samplings and cut-off energies. Then, we compare the differentapproaches for the calculation of the lattice par ameter, the bulk modulus, andits derivative versus pressure in bulk silicon.Comment: 41 pages, Revtex 3.0, 10 figure

Scaling hypothesis for corrections to total energy and stress in plane-wave-basedab initiocalculations