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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_0Distribution 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. | ||

Classification: 7.3. | ||

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. | ||

Solution method: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. | ||

Restrictions: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. | ||

Unusual features: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. | ||

Running time:Roughly 3-15 minutes/atom for each geometry on an SP2 computer. |

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