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VASP Tutorial: Atoms, molecules and bulk systems - NERSC

VASP Tutorial: Atoms, molecules , and bulk systems University of Vienna, Faculty of Physics and Center for Computational Materials Science, Vienna, Austria Setting up a VASP calculation VASP requires 4 input files to run a calculation: INCAR. POSCAR. KPOINTS. POTCAR. I: The INCAR file The INCAR file contains the input parameters that steer the calculation: The default values set by VASP itself are a clever choice for most standard calculations These standard settings may be modified to specify: What kind of calculation you want to do: SCF calculation, DOS, dielectric properties, . Basic inputs concering the required precision, the requested level of convergence, .. For a list of all INCAR-tags have a look at: The VASP manual: Index: The VASP wiki: INCAR-tags: :INCAR.

Atoms, molecules, and bulk systems University of Vienna, Faculty of Physics and Center for Computational Materials Science, Vienna, Austria. ... PAW double counting = 245.99840262 -247.84808825 entropy T*S EENTRO = -0.08636665 eigenvalues EBANDS = -44.50008162 atomic energy EATOM = 432.26319604 ...

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Transcription of VASP Tutorial: Atoms, molecules and bulk systems - NERSC

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