The VASP Manual: Difference between revisions
No edit summary |
|||
| Line 7: | Line 7: | ||
|- | |- | ||
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc. | | [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc. | ||
|- | |||
| [[:Category:Electronic Minimization| Electronic Minimization]]|| Electronic miminization methods, Mixers, etc. | |||
|- | |||
| [[:Category:XC Functionals| XC Functionals]]|| | |||
|- | |||
| [[:Category:Hybrids| Hybrid Functionals]]|| | |||
|- | |||
| [[:Category:Structural Optimization| Structural Optimization]]|| | |||
|- | |||
| [[:Category:Vibrational Properties| Vibrational Properties]]|| | |||
|- | |||
| [[:Category:Dynamics| Molecular Dynamics]]|| | |||
|- | |||
| [[:Category:Dielectric Properties| Dielectric Properties]]|| | |||
|- | |||
| [[:Category:Linear Response| Linear Response]]|| | |||
|- | |||
| [[:Category:NMR| NMR]]|| | |||
|- | |||
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]|| | |||
|- | |||
| [[:Category:Magnetism| Magnetism]]|| | |||
|- | |||
| [[:Category:Surfaces| Surfaces]]|| | |||
|- | |||
| [[:Category:Defects| Defects]]|| | |||
|- | |||
| [[:Category:Molecules| Molecules]]|| | |||
|} | |} | ||
Revision as of 14:48, 13 February 2019
Getting started Absolute beginners should start here and preferably work through the VASP workshop material. Tutorials and Examples The collection of tutorials and examples is a good place to start as well. INCAR-tags Information on assorted input parameters/files. Theoretical Background Important relations covering DFT, PAW, etc. Electronic Minimization Electronic miminization methods, Mixers, etc. XC Functionals Hybrid Functionals Structural Optimization Vibrational Properties Molecular Dynamics Dielectric Properties Linear Response NMR Many-Body Perturbation Theory Magnetism Surfaces Defects Molecules
Installation and validation
How to install VASP and validate your installation by means of the VASP test suite and benchmarks.
Getting started
To get started have a look at a typical VASP workshop.
These lectures, tutorials, and examples are highly recommended if you are a beginner and often even useful if you are not!
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
Tutorials and Examples
Lectures and Presentations
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.