Transcription of VASP Tutorial: Dielectric properties and the Random-Phase ...
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VASP Tutorial: Dielectric properties and the Random-Phase ...
VASP Tutorial: Dielectric properties and theRandom-Phase-Approximation (RPA)University of Vienna,Faculty of Physics and Center for Computational Materials Science,Vienna, AustriaSetting up a VASP calculationVASP requires 4 input files to run a calculation: INCAR POSCAR KPOINTS POTCARI: The INCAR fileThe INCAR file contains the input parameters that steer the calculation: The default values set by VASP itself are a clever choice for moststandard 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 requestedlevel of convergence.
Frequency dependent dielectric properties (ex.: SiC_dielectric) • Step 3: the Random-Phase-Approximation (RPA), using ALGO=CHI ALGO = CHI Compute dielectric function including local field effects in the RPA NBANDS = 64 Use the same #-of-bands as in Step 2. (LOPTICS=.TRUE.) otherwise the WAVEDER file is not read correctly ISMEAR = 0 SIGMA = 0.01
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