Difference between revisions of "Vasp"
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{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| − | The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials | + | 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. | 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. | ||
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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. | 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 | + | 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. |
{{note|VASP is licensed software and its use is limited to those users who have been approved by the licensees. Please coordinate with a license holder to get their approval and [https://support.rc.ufl.edu/ open a support request] cc'ing them. If you need assistance in identifying a license holder, please [https://support.rc.ufl.edu/ open a support request].|warn}} | {{note|VASP is licensed software and its use is limited to those users who have been approved by the licensees. Please coordinate with a license holder to get their approval and [https://support.rc.ufl.edu/ open a support request] cc'ing them. If you need assistance in identifying a license holder, please [https://support.rc.ufl.edu/ open a support request].|warn}} | ||
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See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details. | See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details. | ||
|}} | |}} | ||
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{{#if: {{#var: exe}}|==Additional Information== | {{#if: {{#var: exe}}|==Additional Information== | ||
WRITE_ADDITIONAL_INSTRUCTIONS_ON_RUNNING_THE_SOFTWARE_IF_NECESSARY | WRITE_ADDITIONAL_INSTRUCTIONS_ON_RUNNING_THE_SOFTWARE_IF_NECESSARY | ||
| + | Ajith | ||
| + | |}} | ||
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| − | |||
<!--Job Scripts--> | <!--Job Scripts--> | ||
{{#if: {{#var: job}}|==Job Script Examples== | {{#if: {{#var: job}}|==Job Script Examples== | ||
Revision as of 16:16, 29 November 2023
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