package:faq
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==== What is the PAW Method? ==== | ==== What is the PAW Method? ==== | ||
- | The Projector Augmented Wave method is a simulation algorithm to obtain the total energy, electron distribution and atomic structure and dynamics. The term PAW is often also used as short hand for the CP-PAW code developed originally by Peter Blöchl. | + | The Projector Augmented Wave (PAW) method is a simulation algorithm to obtain the total energy, electron distribution and atomic structure and dynamics. The term PAW is often also used as short hand for the CP-PAW code developed originally by Peter Blöchl. |
==== Where can I find a description of the PAW method? ==== | ==== Where can I find a description of the PAW method? ==== | ||
- | The original reference is Peter E. Blöchl, Phys. Rev. B 50, 17953 (1994). Some of the ideas have been shaped during earlier pseudopotential work described in Peter E. Blöchl, Phys. Rev. B 41, 5414 (1989). There is also a publication | + | The original reference is [[https:// |
- | Peter E. Blöchl, | + | |
- | Here is a introductory presentation on ab-initio methods and here a presentation specificly on the PAW Method given by P. Bloechl at the CAMD Summer School 2010. | + | |
- | Are there other implementations of PAW besides the CP-PAW code? | + | |
- | I am aware of a view other implementations of the PAW method | + | ==== Are there other implementations of the PAW method |
+ | |||
+ | The PAW method is used by a number of electronic structure codes. (The list is probably not complete) | ||
* [[https:// | * [[https:// | ||
* [[http:// | * [[http:// | ||
* [[https:// | * [[https:// | ||
+ | * [[https:// | ||
* [[https:// | * [[https:// | ||
* [[https:// | * [[https:// | ||
- | * PWPAW | + | * [[http:// |
* N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zen g, Phys. Rev. B 55, 2005 (1997). | * N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zen g, Phys. Rev. B 55, 2005 (1997). | ||
* Computer Physics Communications 135 329-347, 348-376 (2001) | * Computer Physics Communications 135 329-347, 348-376 (2001) | ||
+ | * [[https:// | ||
* [[https:// | * [[https:// | ||
* [[https:// | * [[https:// | ||
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- | Another | + | Besides complete implementations of the PAW method, there is another |
==== What is the relation between PAW and the pseudopotential approach? ==== | ==== What is the relation between PAW and the pseudopotential approach? ==== | ||
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The PAW method uses extensively the numerical methodology developed for the pseudopotential approach and for the LMTO method. This results in fast algorithms, and a close similarity between those methods. | The PAW method uses extensively the numerical methodology developed for the pseudopotential approach and for the LMTO method. This results in fast algorithms, and a close similarity between those methods. | ||
- | ==== How do I obtain access to the CP-PAW code? ==== | ||
- | |||
- | Please note that the CP-PAW code is not easy to use, and requires some experience. Therefore, it is advisable if you have been trained in ab-initio molecular dynamics or if you have a colleague who is willing to help you during your first steps. It is certainly not the kind of code you want to use "on a side". | ||
- | |||
- | You require a license from Clausthal University of Technology to be able to access the code. There is a small fee for non-profit research organizations and an appropriate fee for commercial entities. | ||
- | To request a license, please go to the PAW download page, where you will be asked to fill an electronic form with your contact details and you will find further details on the process. | + | ==== I obtain negative occupations. Is that wrong? ==== |
- | If you encounter problems, please contact | + | No. This occurs normally for the tetrahedron method using the corrections from [[https:// |
- | Prof. Dr. Peter E. Blöchl | + | |
- | + | ||
- | Address: | + | |
- | Dept. of Applied Theoretical Physics | + | |
- | Institute | + | |
- | Clausthal University of Technology | + | |
- | Leibnizstr. 10 | + | |
- | D-38678 Clausthal-Zellerfeld | + | |
- | Germany | + | |
- | + | ||
- | phone: +49(5323)722555 | + | |
- | fax: +49(5323)723116 | + | |
- | E-Mail: Peter.Bloechl@tu-clausthal.de | + | |
- | + |
package/faq.1648473621.txt.gz · Last modified: 2022/03/28 13:20 by pbloechl