Bandstructure of SrVO3 in GW: Difference between revisions
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== The DFT groundstate calculation == | == The DFT groundstate calculation == | ||
Everthing starts with a conventional DFT (in this LDA) groundstate calculation: | |||
*INCAR | |||
*KPOINTS | |||
*POSCAR | |||
=== Analysis of the DOS === | === Analysis of the DOS === | ||
Revision as of 19:17, 11 September 2012
Description: the GW bandstructure of SrVO3 using VASP and WANNIER90.
Performing a GW calculation with VASP is a 3-step procedure: a DFT groundstate calculation, a calculation to obtain a number of virtual orbitals, and the actual GW calculation itself. In this example we will also see how the results of the GW calculation may be postprocessed with WANNIER90 to obtain the dispersion of the bands along the usual high symmetry directions in reciprocal space.
The DFT groundstate calculation
Everthing starts with a conventional DFT (in this LDA) groundstate calculation:
- INCAR
- KPOINTS
- POSCAR
Analysis of the DOS
Bandstructure using WANNIER90
Obtain DFT virtual orbitals
The GW calculation
Analysis of the DOS
Bandstructure using WANNIER90
Download
To the list of examples or to the main page