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Dear all,
I am trying to find out band decomposed charge density for VBM and CBM for TMDC hetrostructure. Can anyone help me.

Dear all,I am trying to plot band decomposed charge density for hetrostructure of MoS2/Ws2 system.The charge density for VBM and CBM as plotted in the following paper.
SYSTEM = MoS2/WS2
ISTART = 1
ISPIN = 2
ICHARG = 11
ISMEAR = -5 ! Tetrahedron
ENCUT = 400
PREC = Accurate
IVDW = 1
IBRION = -1
NSW = 0
EDIFF = 0.000001
EDIFFG = -0.001
LCHARG = .TRUE.
LPARD = .TRUE.
IBAND = 17 18 19 20
LSEPB = .TRUE.
KPUSE = 1 2 3 4
I am sharing my input as well as the Band decomposed charge density as I have plotted,please suggest me what is wrong here?

Hi all / Admin
1. Which are the key INCAR tags, that are essential for getting VBM, and CBM decomposed charge density?

2. In case if not used these key-tags but completed the run, but now i want to get this data of charge density of VBM and CBM, Do i need to re-run entire computation or can I do a single point run, with these additional INCAR Tags?

Can anyone suggest?

Regards

You can find information about the band decomposed charge densities here
https://www.vasp.at/wiki/index.php/Band ... _densities

If you already run the calculation and did not have these tags set in your INCAR file you can do a non-self-consistent calculation (single point run) afterwards with these tags added.

Thank you for the reply.

OK.then i use LPARD, and IBAND, and may be LSEPB rest of the tags might not be important for me, i suppose. But because i only want VBM and CBM charge densities, how do i know which band numbers correspond to this two VBM and CBM?
Do i need to get this bands from any previous runs, (say. during optimisation? or normal dos plot runs?) to check which k-point band Nos has full occupancy and which has zero occupancy?
and also i checked my previous runs, i did not use these tags before.

Also unfortunately the WAVECAR files were deleted to save space, as i was taking back-up. In such a case, if i re-run one single point run using tags related to both partial density band tags LPARD, IBAND, LSEPB and LWAVE=true, same time?
OR
I must first i generate WAVECAR with a single-point run, and then another single point run with partial density tags?

Regards

You can check at which band and k-point the VBM and CBM are by inspecting the OUTCAR file.

If you don't have a WAVECAR from a previous run then just add these tags to your INCAR file and re-run the calculation.