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Here is two VASP-GW examples.
INCAR1 is for initial DFT calculation and INCAR2 is for GW0 part.
Lets examine the results in BN folder.
- KPOINTS should be "Automatic mesh". You can examine the kpoints determined by vasp (BZ.png,BZ.eps,draw_bz.m)
- After step <2>, WAVEDER, WAVECAR files are generated by INCAR1 and they are used in step <6> by INCAR2.
- GW0 OUTCAR contains lots of information about GW...
- In DFT folder, there is a WEIRD band structure (bands.eps) which is plotted along "Automatic mesh" kpoints.
- In DFT_band folder, there is a NICE band structure (bands.eps) which is plotted with "Line-mode". You can
examine also the kpoints determined by vasp (BZ.png,BZ.eps).
- GW_band folder is the tricky part. Here I select the kpoints from "Automatic mesh" along G-K-M direction.
You can examine .eps and .m files there. As in GW_bands.eps, band gap increases from 4.58 to 6.23 with GW0.
I do not know whether this procedure is CORRECT or there exists easier methods to ger GW band structure along
special paths in BZ.
The procedure is exactly the same for Silicon folder. However, GW_band part is more difficult since we need to
deal with 3-dimensional Kpoints mesh. So I just plot the e-values along "Automatic mesh". The band gap is ill
defined for this case. However we can calculate the shift of QP energies (scissor operation ??). The "band gap"
in DFT folder is 0.58 eV and this increases to 1.28 eV as in GW_band folder. This increase is close to the value
in PHYSICAL REVIEW B 75, 235102 (2007).
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INCAR1
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System = GW