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New page: VASP VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wa...
 
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VASP
== Basic Usage ==


VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set. The approach implemented in VASP is based on the (finite-temperature) local-density approximation with the free energy as variational quantity and an exact evaluation of the instantaneous electronic ground state at each MD time step. VASP uses efficient matrix diagonalisation schemes and an efficient Pulay/Broyden charge density mixing. These techniques avoid all problems possibly occurring in the original Car-Parrinello method, which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described by ultra-soft Vanderbilt pseudopotentials (US-PP) or by the projector-augmented wave (PAW) method. US-PP (and the PAW method) allow for a considerable reduction of the number of plane-waves per atom for transition metals and first row elements. Forces and the full stress tensor can be calculated with VASP and used to relax atoms into their instantaneous ground-state.
 
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Latest revision as of 09:58, 4 June 2007

Basic Usage[edit]

How do I edit a page? 

To edit a page, simply click the edit link that appears on each page. Using the default 
MonoBook skin, this is in the form of a tab at the top of the page. A form will appear,
containing the existing markup. When you have finished making modifications, click the Save 
button to commit your changes.

How do I create a new page? 

There are several paths to creating a new page:
Create a link to the page on another page, then click on the red link which appears
Browse to the intended location of the page, e.g. http://www.foowiki.org/index.php?title=New_page 
and click on the edit link.
On some wikis, a failed search for a page will contain a link which allows you to edit that page.

Take a look at:

http://en.wikipedia.org/wiki/Wikipedia:How_to_edit_a_page

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