Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adnp_v1_0.tar.gz(16370 Kbytes)|
|Manuscript Title: A projector augmented wave (PAW) code for electronic structure calculations, part II: pwpaw for periodic solids in a plane wave basis.|
|Authors: A.R. Tackett, N.A.W. Holzwarth, G.E. Matthews|
|Program title: pwpaw|
|Catalogue identifier: ADNP_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 135(2001)348|
|Programming language: Fortran.|
|Computer: DEC Alpha, IBM SP2.|
|Operating system: Unix.|
|RAM: 100M words|
|Keywords: Solid state physics, Band structure, Electronic structure calculations, Density functional calculation, Local density approximation, Projector augmented wave method, PAW, Calculational methods.|
Nature of problem:
The projector augmented wave (PAW) method, developed by Blochl, is a very powerful tool for performing electronic structure calculations in the framework of density functional theory, combining some of the best features of pseudopotential and all-electron approaches. The pwpaw program finds the one-electron eigenfunctions and eigenvalues for a periodic system, and optionally optimizes or performs molecular dynamics on the atomic positions within the unit cell.
The program initializes the wavefunctions with a linear combination of atomic orbitals (LCAO) or with a random number generator and determines the eigenstates of the generalized eigenvalue problem by iterative diagonalization. The atomic forces are calculated, using a modified Feynman-Hellmann approach, from a knowledge of the converged eigenstates.
In this version of the code, only serial processing has been implemented. In addition, of the many exchange-correlation functionals, only the local density approximation (LDA) is currently available. Also, relativistic and magnetic effects are not yet coded.
The program sequence is controlled by a keyword input file. A memory management scheme is implemented which enables the user to tune the program to make optimal use of available computer resources.
The library packages BLAS, LAPACK (available from http://www.netlib.org), and FFTW (available from http://www.fftw.org) are needed.
Roughly 3-15 minutes/atom for each geometry on an SP2 computer.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|