Hello
I would like to plot band structur using HSE, but when I use ICHARG=11 I get error saying for HSE calculation I can not use ICHARG>10!
Is it true or there is something wrong with installation or something else is a problem.
Best regards,
Asiyeh
HSE with ICHARG=11
Moderators: Global Moderator, Moderator
-
christopher_sheldon1
- Global Moderator
- Posts: 45
- Joined: Mon Mar 25, 2024 1:36 pm
Re: HSE with ICHARG=11
Hi Asiyeh,
There are many reasons why this could have happened. It depends on your calculation setup. Could you upload your POSCAR, KPOINTS, INCAR, OUTCAR, and stdout, please, and I'll take a look at it?
It sounds like VASP could not find the CHGCAR file.
Best wishes,
Chris
There are many reasons why this could have happened. It depends on your calculation setup. Could you upload your POSCAR, KPOINTS, INCAR, OUTCAR, and stdout, please, and I'll take a look at it?
It sounds like VASP could not find the CHGCAR file.
Best wishes,
Chris
-
asiyeh_shokri2
- Newbie
- Posts: 34
- Joined: Wed Aug 03, 2022 10:42 am
Re: HSE with ICHARG=11
Hi
I am sending you my files. Using ICHARG = 10 I did the calculations, but when I use 11 you can see the error in vasp.out.
I used steps explaind in the link below, they used 11. Can I plot projected band using 10? what is the difference between them?
This file is a test on my unitcell I need to do this calculations for doped supercell.
https://chempeng.github.io/post/2017/06 ... s-in-vasp/
Best regards,
Asiyeh
I am sending you my files. Using ICHARG = 10 I did the calculations, but when I use 11 you can see the error in vasp.out.
I used steps explaind in the link below, they used 11. Can I plot projected band using 10? what is the difference between them?
This file is a test on my unitcell I need to do this calculations for doped supercell.
https://chempeng.github.io/post/2017/06 ... s-in-vasp/
Best regards,
Asiyeh
You do not have the required permissions to view the files attached to this post.
-
christopher_sheldon1
- Global Moderator
- Posts: 45
- Joined: Mon Mar 25, 2024 1:36 pm
Re: HSE with ICHARG=11
Hi Asiyeh,
[ulr=https://www.vasp.at/wiki/index.php/ICHARG]ICHARG[/url] determines how VASP constructs the initial charge density. ICHARG >= 10 performs non-self-consistent calculations and keeps the charge density constant throughout. HSE is a hybrid functional, so also depends on the orbitals. ICHARG > 10 is not suitable for it. You must calculate the band structure differently for hybrid functionals. There are details of band structure calculations calculation in the bulk tutorial and specific to hybrdi functionals in the hybrids tutorial. Calculating the band structure using hybrid functionals is also explained in detail here.
Best wishes,
Chris
[ulr=https://www.vasp.at/wiki/index.php/ICHARG]ICHARG[/url] determines how VASP constructs the initial charge density. ICHARG >= 10 performs non-self-consistent calculations and keeps the charge density constant throughout. HSE is a hybrid functional, so also depends on the orbitals. ICHARG > 10 is not suitable for it. You must calculate the band structure differently for hybrid functionals. There are details of band structure calculations calculation in the bulk tutorial and specific to hybrdi functionals in the hybrids tutorial. Calculating the band structure using hybrid functionals is also explained in detail here.
Best wishes,
Chris