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= Hands-on exercises =
= Hands-on exercises =


If you don't have any idea about VASP, you'll be requested to solve the 4 Hands-on sessions reported at this link[http://vasp.at/index.php/documentation].
VASP has four input files: [[INCAR]], POSCAR, [[KPOINTS]], and [[POTCAR]]. To learn to prepare the inputs and understand the outputs, VASP newcomers should solve 4 hands-on sessions:[https://cms.mpi.univie.ac.at/vasp-workshop/slides/documentation.htm]. These hands-on were created for VASP 4x, so some flags are outdated. Try to generate all the input files by yourself and then running them; avoid just to running the example files provided herein. You will go slower, but you will learn more:   


Every Hands-on session consists of a PDF presentation about the exercises you are going to solve through VASP and some already-prepared input files to perform the given simulations (in compressed folder, see ''Example Files'').  
*Hands-on Session 1: theory[https://www.vasp.at/vasp-workshop/slides/handsonI.pdf];
*Hands-on Session 2: theory[https://www.vasp.at/vasp-workshop/slides/handsonII.pdf];
*Hands-on Session 3: theory[https://www.vasp.at/vasp-workshop/slides/handsonIII.pdf];
*Hands-on Session 4: theory[https://www.vasp.at/vasp-workshop/slides/handsonIV.pdf].


*Hands-on Session 1: theory[http://vasp.at/vasp-workshop/slides/handsonI.pdf];
'''Please mind''':
*Hands-on Session 2: theory[http://vasp.at/vasp-workshop/slides/handsonII.pdf];
* The energy cutoff is specified with '''ENCUT''', not ENMAX or EMAX.
*Hands-on Session 3: theory[http://vasp.at/vasp-workshop/slides/handsonIII.pdf];
* The energy cutoff should be set in '''all [[INCAR]]''' files, and it should be consistent along all calculations for a given project. Use 500 for the hands-on.
*hands-on Session 4: theory[http://vasp.at/vasp-workshop/slides/handsonIV.pdf].
* The comments in the INCAR file should be introduced with '''#''', not '''!''' 
* Use '''ISMEAR'''=1 (conductors only) or 0 (conductors&isolators). Avoid ISMEAR=2.  
* The density functional should always be included in the [[INCAR]] file. Start with PBE (GGA = PE).  
* The POSCAR file (VASP 5 and higher) lists the elements on line #6.  


The additional slides uploaded on the site give a brief overview on Density-Functional Theory.
For a more detailed understanding please refer to VASP manual: [http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html].


Even though on the presented slides every VASP tag is well-explained, however for a more detailed understanding you can refer to the VASP manual available online [http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html].
In addition, here[https://drive.google.com/file/d/1MO7bWKFVjqtq2T9jX-H7mchk_UOkAsr6/view?usp=sharing] you can find useful tips regarding the exercises.
 
 
----
 
 
In addition here at this link [https://drive.google.com/file/d/1MO7bWKFVjqtq2T9jX-H7mchk_UOkAsr6/view?usp=sharing] you can find and download some useful tips, hints and considerations on the exercises and their solution.

Revision as of 16:22, 5 November 2019

go back to Main Page, Group Pages, Núria López and Group,


Hands-on exercises

VASP has four input files: INCAR, POSCAR, KPOINTS, and POTCAR. To learn to prepare the inputs and understand the outputs, VASP newcomers should solve 4 hands-on sessions:[1]. These hands-on were created for VASP 4x, so some flags are outdated. Try to generate all the input files by yourself and then running them; avoid just to running the example files provided herein. You will go slower, but you will learn more:

  • Hands-on Session 1: theory[2];
  • Hands-on Session 2: theory[3];
  • Hands-on Session 3: theory[4];
  • Hands-on Session 4: theory[5].

Please mind:

  • The energy cutoff is specified with ENCUT, not ENMAX or EMAX.
  • The energy cutoff should be set in all INCAR files, and it should be consistent along all calculations for a given project. Use 500 for the hands-on.
  • The comments in the INCAR file should be introduced with #, not !
  • Use ISMEAR=1 (conductors only) or 0 (conductors&isolators). Avoid ISMEAR=2.
  • The density functional should always be included in the INCAR file. Start with PBE (GGA = PE).
  • The POSCAR file (VASP 5 and higher) lists the elements on line #6.

For a more detailed understanding please refer to VASP manual: [6].

In addition, here[7] you can find useful tips regarding the exercises.

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