Queries about input and output files, running specific calculations, etc.
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peng.029
- Newbie
- Posts: 1
- Joined: Mon May 17, 2010 4:39 pm
#1
Post
by peng.029 » Mon May 17, 2010 4:59 pm
Dear colleague,
I found the term T*S EENTRO was negative in OUTCAR when I tried to optimize the SIGMA value before a static total energy calculation. As the SIGMA value increased, the T*S changed to be positive. I was told to choose a SIGMA value when the corresponding T*S EENTRO value is less than 1meV.
In my physical sense, there is no way to appear a negative T*S term. So is it nonsense for vasp to calculate out a T*S value that is less than zero?
I really need your opinions.
Best wishes!
Last edited by
peng.029 on Mon May 17, 2010 4:59 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1824
- Joined: Mon Nov 18, 2019 11:00 am
#2
Post
by support_vasp » Wed Sep 11, 2024 2:18 pm
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