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ATOMPAW/PWPAW | |
| Author/Affiliation | |
| Author email | natalie@wfu.edu |
| Description of Software | The computer program ATOMPAW generates projector and basis functions which are needed for performing electronic structure calculations within density functional theory, based on the projector augmented wave PAW method, originally developed by P. E. Blchl Phys. Rev. B 50, 17953-17979 1994. The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces an output file containing the projector and basis functions and the corresponding matrix elements in a form which can be read be the pwpaw PAW code. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions. The computer program PWPAW code is a plane wave implementation of Blchls PAW method for periodic systems. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation. While the program is designed only for serial processing, some memory management routines are used for efficient matrix element evaluations. |
| Submitted | 10/11/2002 |
| Disclaimer | |
| Copyright | Natalie A. W. Holzwarth 2002 |
| Download software from: | http://www.wfu.edu/natalie/papers/pwpaw/man.html Please submit your email address. If you've haven't registered before, you will be asked to submit your name and company/institution. |
| Download documentation from: | http://pwpaw.wfu.edu[...] |
