Bandstructure of SrVO3 in GW: Difference between revisions
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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. | 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 | In this example we will also see how the results of the GW calculation may be postprocessed with [http://www.wannier.org WANNIER90] to obtain the dispersion of the bands along the usual high symmetry directions in reciprocal space. | ||
== The DFT groundstate calculation == | == The DFT groundstate calculation == | ||
Revision as of 18:44, 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
Analysis of the DOS
Bandstructure using WANNIER90
Obtain DFT virtual orbitals
The GW calculation
Analysis of the DOS
Bandstructure using WANNIER90
Download
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