The VASP Manual: Difference between revisions
| Line 53: | Line 53: | ||
== Features == | == Features == | ||
:{| cellpadding="5" cellspacing="15" | :{| cellpadding="5" cellspacing="15" | ||
| [[:Category:Electronic Minimization| Electronic Minimization]]|| PAW, Mixing, etc. | | [[:Category:Electronic Minimization| Electronic Minimization]]|| PAW, Mixing, etc. | ||
|- | |- | ||
| [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, Hybrids, vdW functionals, etc. | | [[:Category:XC Functionals| XC Functionals]]|| LDA, GGA, metaGGA, Hybrids, vdW functionals, etc. | ||
|- | |- | ||
| [[:Category:Hybrids| Hybrid Functionals]]|| Hybrid-DFT methods, Hartree-Fock method etc. | | [[:Category:Hybrids| Hybrid Functionals]]|| Hybrid-DFT methods, Hartree-Fock method, etc. | ||
|- | |- | ||
| [[:Category:Structural Optimization| Structural Optimization]]|| | | [[:Category:Structural Optimization| Structural Optimization]]|| Ionic Mimimization Methods, etc. | ||
|- | |- | ||
| [[:Category:Lattice Vibrations| Lattice Vibrations]]|| | | [[:Category:Lattice Vibrations| Lattice Vibrations]]|| | ||
| Line 67: | Line 65: | ||
| [[:Category:Dynamics| Molecular Dynamics]]|| | | [[:Category:Dynamics| Molecular Dynamics]]|| | ||
|- | |- | ||
| [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequendy dependent dielectric properties, Berry phases, Spectroscopy (UV, VIS, X-ray) | | [[:Category:Dielectric Properties| Dielectric Properties]]|| Static and frequendy dependent dielectric properties, Berry phases, Spectroscopy (UV, VIS, X-ray), etc. | ||
|- | |- | ||
| [[:Category:Linear response| Linear response]]|| | | [[:Category:Linear response| Linear response]]|| | ||
| Line 73: | Line 71: | ||
| [[:Category:NMR| NMR]]|| | | [[:Category:NMR| NMR]]|| | ||
|- | |- | ||
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, | | [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| ACFDT, BSE, GW, etc. | ||
|- | |- | ||
| [[:Category:Magnetism| Magnetism]]|| | | [[:Category:Magnetism| Magnetism]]|| | ||
| Line 85: | Line 83: | ||
| [[:Category:Transition States| Transition States]]|| | | [[:Category:Transition States| Transition States]]|| | ||
|- | |- | ||
| [[:Category:Technical Implementation| Technical Implementation]]|| | | [[:Category:Technical Implementation| Technical Implementation]]|| Parallelization, etc. | ||
|- | |||
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc. | |||
|} | |} | ||
Revision as of 11:52, 27 February 2019
Getting started
1) How to Install VASP First install VASP. 2) Test Suite and Benchmarks Next validate your installation with the test suit and benchmarks. 3) Workshops The collection of workshops is a good place for the introduction to the basics of VASP. 4) Lectures The collection of lectures is a good place to start as well. 5) Tutorials and Examples The collection of tutorials and examples is a good place to learn the usage of VASP.
Input
As a minimal setup, VASP requires the user to prepare the following input files:
INCAR, KPOINTS, POSCAR, and POTCAR.
If present (in the directory where the calculation runs) the following output files of previous runs may be read as restart information:
If present (in the directory where the calculation runs) the following file leads to a "soft" stop of the calculation:
Some specific features of VASP require additional output files from previous runs to be present:
Output
The main output file of VASP is the OUTCAR file.
The OSZICAR file ...
CHGCAR WAVECAR CHG WAVEDER CONTCAR XDATCAR EIGENVAL IBZKPT DOSCAR PROCAR PROOUT PCDAT ELFCAR PARCHG LOCPOT TMPCAR vasprun.xml Wxxxx.tmp WFULLxxxx.tmp BSEFATBAND
Features
Electronic Minimization PAW, Mixing, etc. XC Functionals LDA, GGA, metaGGA, Hybrids, vdW functionals, etc. Hybrid Functionals Hybrid-DFT methods, Hartree-Fock method, etc. Structural Optimization Ionic Mimimization Methods, etc. Lattice Vibrations Molecular Dynamics Dielectric Properties Static and frequendy dependent dielectric properties, Berry phases, Spectroscopy (UV, VIS, X-ray), etc. Linear response NMR Many-Body Perturbation Theory ACFDT, BSE, GW, etc. Magnetism Surfaces Defects Molecules Transition States Technical Implementation Parallelization, etc. Theoretical Background Important relations covering DFT, PAW, etc.
Visualisation and Postprocessing
Here we can link to postprocessing programs and script, visualization tools, etc etc.
Support
If you have questions or run into trouble, please have a look and/or post a question at the VASP forum.
Requests for support from the VASP group are to be directed WITHOUT EXCEPTION to the official VASP email address: vasp.materialphysik@univie.ac.at.
Please note: we offer support on a courtesy base only, not as a contractual service.