Search found 2 matches
- Thu Aug 04, 2022 10:13 am
- Forum: VTSTTools
- Topic: utilising VASP to model the transitional parts.
- Replies: 0
- Views: 43386
utilising VASP to model the transitional parts.
Vasp is giving me problems on Linux because when I execute a spin polarised calculation, no procar file is generated. Would anyone know the reason?
- Thu Jul 15, 2021 5:50 pm
- Forum: VTSTTools
- Topic: How to find material's bonding strength by Bader charge analysis?
- Replies: 1
- Views: 5780
How to find material's bonding strength by Bader charge analysis?
I am interested to find the Bimetallic material's bonding strenght. I have found convalent and mettalic bonding in Fe4Al13 through elecron localization function and charge density difference method. Now is it possible to calculate bonding strength of this material using bader charge analysis? https:...