Dear VASP users,
Is there a way to calculate the frequency dependent dielectric tensor in VASP with ionic contributions. Figure 2 in a recent paper:
https://www.nature.com/articles/srep286 ... -chemistry
claims to have to done so using DFPT but I am unsure as to what combination of tags to use. Any help would be greatly appreciated.
Kind regards,
Declan
Frequency Dependent Dielectric Tensor
Moderators: Global Moderator, Moderator
-
dscullion12
- Newbie
- Posts: 10
- Joined: Wed Nov 25, 2015 2:38 pm
- License Nr.: 5-2233
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Frequency Dependent Dielectric Tensor
This is a new feature, starting in version 5.4.3, but not documented
(the documentation will appear soon).
You need to merge electronic and ionic dielectric function.
The ionic dielectric function can be calculated in two ways:
1. DFPT (faster). IBRION=8; LEPSILON=.TRUE.
calculated dielectric function is in vasprun.xml
2. Finite differences (slower). IBRION=6; LPEAD=.TRUE; LCALCEPS=.TRUE.
(the documentation will appear soon).
You need to merge electronic and ionic dielectric function.
The ionic dielectric function can be calculated in two ways:
1. DFPT (faster). IBRION=8; LEPSILON=.TRUE.
calculated dielectric function is in vasprun.xml
2. Finite differences (slower). IBRION=6; LPEAD=.TRUE; LCALCEPS=.TRUE.