A systematic numerical error in APW calculations
- 1 January 1968
- journal article
- research article
- Published by Wiley in Physica Status Solidi (b)
- Vol. 25 (2) , 753-756
- https://doi.org/10.1002/pssb.19680250228
Abstract
A recalculation of the final stage of two self‐consistent APW band structure calculations for Cu and Al shows the stated energies to be in error up to 0.08 Ry. It is also shown that a probable source of the error is an incorrect starting of the radial integrations.Keywords
This publication has 4 references indexed in Scilit:
- Self-Consistent Band Structure of Aluminum by an Augmented-Plane-Wave MethodPhysical Review B, 1967
- Self-Consistent Energy Bands of Metallic Copper by the Augmented-Plane-Wave MethodPhysical Review B, 1967
- Energy Bands in Iron via the Augmented Plane Wave MethodPhysical Review B, 1962
- Energy Bands of AluminumPhysical Review B, 1961