Dear VASP User/expert,
I did charge dependent calculations for P doped in Diamond. For different charge state, I have quite different total energy.
Please find below:
1 F= -.19480026E+04 E0= -.19480026E+04 d E =-.194800E+04 (0 charge )
1 F= -.19630436E+04 E0= -.19630437E+04 d E =-.196304E+04 (+ charge)
1 F= -.19327676E+04 E0= -.19327594E+04 d E =-.193277E+04 (- charge)
Is this difference normal or there is some mistake ?
Thanks.
Amit
Charge-state effect
Moderators: Global Moderator, Moderator
-
Amit
Charge-state effect
Last edited by Amit on Thu Jul 10, 2008 6:11 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Charge-state effect
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