Bandstructure of SrVO3 in GW: Difference between revisions
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Everthing starts with a conventional DFT (in this LDA) groundstate calculation: | Everthing starts with a conventional DFT (in this LDA) groundstate calculation: | ||
*INCAR | *INCAR.DFT | ||
<pre> | |||
System = SrVO3 | |||
ISMEAR = -5 | |||
EMIN = -20 ; EMAX = 20 ; NEDOS = 1000 # usefull energy range for density of states | |||
EDIFF = 1E-8 # high precision for groundstate calculation | |||
KPAR = 3 | |||
</pre> | |||
cp INCAR.DFT INCAR | |||
*KPOINTS | *KPOINTS | ||
<pre> | |||
Automatically generated mesh | |||
0 | |||
Gamma | |||
4 4 4 | |||
</pre> | |||
*POSCAR | *POSCAR | ||
<pre> | |||
SrVO3 | |||
3.77706 #taken from 9x9x9 with sigma=0.2 ismear=2 | |||
+1.0000000000 +0.0000000000 +0.0000000000 | |||
+0.0000000000 +1.0000000000 +0.0000000000 | |||
+0.0000000000 +0.0000000000 +1.0000000000 | |||
Sr V O | |||
1 1 3 | |||
Direct | |||
+0.0000000000 +0.0000000000 +0.0000000000 | |||
+0.5000000000 +0.5000000000 +0.5000000000 | |||
+0.5000000000 +0.5000000000 +0.0000000000 | |||
+0.5000000000 +0.0000000000 +0.5000000000 | |||
+0.0000000000 +0.5000000000 +0.5000000000 | |||
</pre> | |||
=== Analysis of the DOS === | === Analysis of the DOS === | ||
Revision as of 19:23, 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.DFT
System = SrVO3 ISMEAR = -5 EMIN = -20 ; EMAX = 20 ; NEDOS = 1000 # usefull energy range for density of states EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 3
cp INCAR.DFT INCAR
- KPOINTS
Automatically generated mesh
0
Gamma
4 4 4
- POSCAR
SrVO3 3.77706 #taken from 9x9x9 with sigma=0.2 ismear=2 +1.0000000000 +0.0000000000 +0.0000000000 +0.0000000000 +1.0000000000 +0.0000000000 +0.0000000000 +0.0000000000 +1.0000000000 Sr V O 1 1 3 Direct +0.0000000000 +0.0000000000 +0.0000000000 +0.5000000000 +0.5000000000 +0.5000000000 +0.5000000000 +0.5000000000 +0.0000000000 +0.5000000000 +0.0000000000 +0.5000000000 +0.0000000000 +0.5000000000 +0.5000000000
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