I run vasp5.2 for the bandstructure of si,but the energy of atoms in ELGENVAL is larger than references. Please tell me the reason.Below are the main steps.
1.I optimized k-mesh, the result is 19
2.Then optimized the lattice constant and the coordinates of atoms.The INCAR includdes NSW=40 IBRION=2 ISIF=3 ,others are same as the files brefore.
3.I do a static calculation.Use the order "cat CONTCAR >POSCAR" modify the NSW=0 IBRION=-1 ISIF=2 ,others are the same as the files before.
4.amend the INCAR documents ,ICHARG=11
use strings of k-points for bandstructure calculations
some questions about EIGENVAL
Moderators: Global Moderator, Moderator
-
nisen
- Newbie
- Posts: 1
- Joined: Mon Apr 22, 2013 11:02 am
some questions about EIGENVAL
Last edited by nisen on Mon Apr 22, 2013 2:18 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: some questions about EIGENVAL
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP