Difference between revisions of "Vasp"
| (6 intermediate revisions by the same user not shown) | |||
| Line 39: | Line 39: | ||
{{#if: {{#var: vasp}}|==Configuration== | {{#if: {{#var: vasp}}|==Configuration== | ||
<!See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.> | <!See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details.> | ||
| − | |||
|}} | |}} | ||
<!--Run--> | <!--Run--> | ||
| − | {{#if: {{# | + | {{#if: {{#conf: vasp}}|==Additional Information== |
| − | The individual research groups acquire a license from the developers (see https://www.vasp.at/ for details). | + | Research computing does not have a license for VASP for HiPerGator users. The individual research groups acquire a license from the developers (see https://www.vasp.at/ for details). The HPG staff provides support for installing and assuring the optimal performance on HPG platforms. Also, limited support for its use is available. If you need assistance in installing VASP please submit a support ticket addressed to Ajith Perera |
| − | The HPG staff provides support for installing and assuring the optimal performance on HPG platforms. Also, | ||
| − | limited support for its use is available. | ||
| − | |||
|}} | |}} | ||
<!--Job Scripts--> | <!--Job Scripts--> | ||
Latest revision as of 14:02, 3 June 2024
Description
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.
To determine the electronic ground state, VASP makes use of efficient iterative matrix diagonalization techniques, like the residual minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.
Environment Modules
Run module spider vasp to find out what environment modules are available for this application.
System Variables
- HPC_VASP_DIR - installation directory
- HPC_VASP_BIN - executable program directory
- HPC_VASP_LIB - library directory
Additional Information
Research computing does not have a license for VASP for HiPerGator users. The individual research groups acquire a license from the developers (see https://www.vasp.at/ for details). The HPG staff provides support for installing and assuring the optimal performance on HPG platforms. Also, limited support for its use is available. If you need assistance in installing VASP please submit a support ticket addressed to Ajith Perera
Job Script Examples
See the Vasp_Job_Scripts page for vasp Job script examples.