Hello everyone,
I am using Quantum ESPRESSO software to calculate the total charge density of the compounds. However, I am unable to calculate the charge densities of valence band maximum and conduction band minimum of a system. I will be grateful if anyone help me to solve the issue.
With regards
Rati
Rati Ray Banik I mean that you should calculate the electronic band gap. This calculation enable to calculate the maximum of valence band and the minimum of the conduction band.
Firstly; 1- scf file run (scf calculation)
2- band file run ( band calculation). This give the highest and lowest occuppied level in the band structure.
If you desired i can send you an e-mail my code file for these calculation.
Thank you Merve Özcan for your cooperation. My main concern is to calculate the charge densities for the particular bands associated with VBM and CBM respectively, although I am able to calculate the band structure of the compound.
Regards
Rati
Rati Ray Banik ok.
Firstly, scf file run and
pp file run
for example;
&INPUTPP
outdir = "./outdir/"
prefix = "KGeCl3_scf_cal"
filplot = "file.cube"
plot_num = 0
/
After this calculation, you should obtain 'cube file'. You can use for charge density visualization in VESTA program
Dear, Merve Özcan if I use plot_num = 17, I wil get valence charge density. How will I get the conduction charge density?
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