I think I read somewhere in this forum before, that the CHG/CHGCAR file does not contain the kinetic energy density information and hence these calculations' procedures are different from using say, the PBE functional.
From what I understand, the meta-GGA calculations should not read the CHGCAR, and so the charge density has to be built from scratch via a self-consistent calculation. Hence, are these steps correct for calculations with metaGGAs, e.g., SCAN?
- use a CONTCAR from previous relaxed configuration
- without reading CHGCAR/WAVECAR file, run a static calculation (NSW=0)
- k-points for band structure should be a combination of weighted k-points from IBZKPT of the regular grid plus the unweighted k-points for band path. DOS calculations use regular mesh as usual.
- the electron density will be built up during the electronic scf calculation. this can take a few steps (e.g. up to iteration 1(34) in OUTCAR, but it won't go iteration 2(1) because NSW=0)
- use the result to plot band structure/dos
By the way, is it possible to read the WAVECAR from the relaxed configuration to speed up the electronic-scf calculation? (e.g. for it to converge in iteration 1 (3) instead of iteration 1 (34))
Can the WAVECAR be read without loss of kinetic energy density or other information, unlike the CHGCAR?
I think we have a wiki page for hybrid band structure calculation but none for metaGGA.
If possible, can we add a wiki page for metaGGA or at least remark that metaGGA calculations should follow the hybrid functional procedure?
