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Overview. The Phonopy Python package provides a simple interface for extracting vibrational and thermal properties of materials from VASP output. This tutorial shows how to use VASP and Phonopy for phonon density of states, dispersion, and free energy calculations. We will use bulknn MoS 2 2 as an example.
The INCAR file is the central input file. It contains INCAR tags that specify the parameters, algorithms and settings for the VASP calculation. Bellow, all INCAR tags are listed: Pages in category "INCAR tag" The following 7 pages are in this category, out of 389 total. (previous page) ( next page) A ADDGRID AEXX AGGAC AGGAX ALDAC ALGO AMIN
How to create a supercell of amorphous Al2O3 with 40 atoms using MedeA and VASP at liquid state at 2900K followed by rapid temperature quench and then energy minimization. 08 September 2018 2,882 2 View
The INCAR file is the central input file of VASP, which determines what to do and how to do it.The INCAR tags specified in the INCAR file select the algorithms and set the parameters that VASP uses during the calculation. VASP will use reasonable default values, which we recommend using when unsure. Yet, the settings in the INCAR file are the main source of errors and false results,
Jul 17, 2016 · - Turning on LEPSILON-tag (LEPSILON = TRUE) and commenting out NPAR-tag or no NPAR tag in the INCAR-file. Dielectric constant for dielectrics with relaxed-ion (update: 2016-01-28) - Using the LEPSILON-tag & IBRION-tag, one can calculate the ion-clamped dielectric constant as written in VASP manual . - Optimizing structure.